Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10420. 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 01-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels -Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51561 -1.17099 -0.2312 C -1.42785 -1.40195 0.54135 C -0.48968 -0.33519 0.88069 C -0.76275 0.99855 0.35237 C -1.93587 1.17363 -0.49835 C -2.77861 0.14901 -0.7669 H 0.90998 -1.62706 1.87111 H -3.21963 -1.96627 -0.47661 H -1.21489 -2.39386 0.93883 C 0.67836 -0.62056 1.54622 C 0.12931 2.02189 0.52465 H -2.10996 2.17181 -0.90115 H -3.66165 0.27917 -1.38871 H 0.8866 2.04203 1.30075 O 1.76718 1.13228 -0.44906 S 2.06549 -0.27957 -0.28935 O 1.81716 -1.38207 -1.1588 H 0.05801 2.94954 -0.03021 H 1.24496 0.12951 2.0855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515605 -1.170986 -0.231200 2 6 0 -1.427847 -1.401949 0.541346 3 6 0 -0.489678 -0.335185 0.880691 4 6 0 -0.762750 0.998554 0.352374 5 6 0 -1.935865 1.173634 -0.498350 6 6 0 -2.778609 0.149013 -0.766897 7 1 0 0.909980 -1.627058 1.871113 8 1 0 -3.219627 -1.966268 -0.476606 9 1 0 -1.214893 -2.393861 0.938825 10 6 0 0.678361 -0.620555 1.546218 11 6 0 0.129308 2.021891 0.524650 12 1 0 -2.109965 2.171809 -0.901147 13 1 0 -3.661645 0.279165 -1.388713 14 1 0 0.886599 2.042032 1.300749 15 8 0 1.767182 1.132284 -0.449064 16 16 0 2.065495 -0.279569 -0.289348 17 8 0 1.817164 -1.382068 -1.158803 18 1 0 0.058007 2.949543 -0.030214 19 1 0 1.244964 0.129508 2.085503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457488 1.460583 0.000000 4 C 2.849555 2.498095 1.460324 0.000000 5 C 2.429961 2.823593 2.503946 1.459652 0.000000 6 C 1.448634 2.437528 2.861503 2.457270 1.353582 7 H 4.045041 2.698961 2.146838 3.463875 4.642959 8 H 1.090112 2.136623 3.457645 3.938734 3.392271 9 H 2.134534 1.089600 2.183452 3.472296 3.913093 10 C 3.696432 2.460987 1.374292 2.474587 3.772738 11 C 4.214420 3.761342 2.462867 1.368454 2.455811 12 H 3.433315 3.913798 3.476391 2.182391 1.090371 13 H 2.180867 3.397223 3.948290 3.457238 2.138022 14 H 4.923956 4.218336 2.778803 2.169934 3.457915 15 O 4.867729 4.196601 3.002521 2.657206 3.703606 16 S 4.667385 3.762078 2.810871 3.169286 4.262202 17 O 4.435977 3.663468 3.252233 3.821907 4.588359 18 H 4.862369 4.633565 3.452411 2.150901 2.710817 19 H 4.604376 3.445824 2.162520 2.791038 4.228968 6 7 8 9 10 6 C 0.000000 7 H 4.870238 0.000000 8 H 2.180179 4.762405 0.000000 9 H 3.438154 2.443815 2.491032 0.000000 10 C 4.230056 1.082706 4.593155 2.664198 0.000000 11 C 3.692120 3.967019 5.303140 4.634359 2.885755 12 H 2.134669 5.588997 4.305260 5.003198 4.643453 13 H 1.087818 5.929579 2.463593 4.306866 5.315916 14 H 4.614372 3.713231 6.007208 4.921829 2.681975 15 O 4.661765 3.705669 5.871120 4.822106 2.870388 16 S 4.886418 2.796164 5.550904 4.091404 2.325879 17 O 4.859931 3.172285 5.116243 3.823237 3.032147 18 H 4.053648 5.028536 5.925145 5.577748 3.951655 19 H 4.932110 1.801028 5.557810 3.705828 1.083726 11 12 13 14 15 11 C 0.000000 12 H 2.658894 0.000000 13 H 4.590139 2.495503 0.000000 14 H 1.084539 3.720831 5.570227 0.000000 15 O 2.102891 4.039463 5.575205 2.159841 0.000000 16 S 3.115787 4.880371 5.858406 3.050907 1.451836 17 O 4.155696 5.302714 5.729738 4.317384 2.613081 18 H 1.083280 2.462417 4.776217 1.811520 2.529653 19 H 2.694822 4.934229 6.013933 2.098097 2.775302 16 17 18 19 16 S 0.000000 17 O 1.425877 0.000000 18 H 3.811079 4.809491 0.000000 19 H 2.545689 3.624610 3.719909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575266 0.8107564 0.6888745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0628131766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825184322E-02 A.U. after 22 cycles NFock= 21 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=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058292 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243023 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141925 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079273 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209060 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826408 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838215 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529634 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101465 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856484 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848866 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645451 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808463 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826675 Mulliken charges: 1 1 C -0.058292 2 C -0.243023 3 C 0.191565 4 C -0.141925 5 C -0.079273 6 C -0.209060 7 H 0.173592 8 H 0.142547 9 H 0.161785 10 C -0.529634 11 C -0.101465 12 H 0.143516 13 H 0.153603 14 H 0.151134 15 O -0.645451 16 S 1.191537 17 O -0.621900 18 H 0.147420 19 H 0.173325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081239 3 C 0.191565 4 C -0.141925 5 C 0.064243 6 C -0.055457 10 C -0.182717 11 C 0.197089 15 O -0.645451 16 S 1.191537 17 O -0.621900 APT charges: 1 1 C -0.058292 2 C -0.243023 3 C 0.191565 4 C -0.141925 5 C -0.079273 6 C -0.209060 7 H 0.173592 8 H 0.142547 9 H 0.161785 10 C -0.529634 11 C -0.101465 12 H 0.143516 13 H 0.153603 14 H 0.151134 15 O -0.645451 16 S 1.191537 17 O -0.621900 18 H 0.147420 19 H 0.173325 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081239 3 C 0.191565 4 C -0.141925 5 C 0.064243 6 C -0.055457 10 C -0.182717 11 C 0.197089 15 O -0.645451 16 S 1.191537 17 O -0.621900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3980 Z= 2.4958 Tot= 2.8933 N-N= 3.410628131766D+02 E-N=-6.107058319826D+02 KE=-3.438851442580D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.481 5.270 124.270 19.023 1.582 50.912 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000574 0.000000432 -0.000000168 2 6 0.000000267 0.000000428 -0.000000111 3 6 0.000000363 0.000000082 0.000000303 4 6 -0.000003180 -0.000002356 0.000001396 5 6 0.000001016 0.000000637 0.000001075 6 6 -0.000000654 -0.000000843 0.000000276 7 1 0.000000106 0.000001000 -0.000000183 8 1 -0.000000293 -0.000000142 0.000000061 9 1 -0.000000310 -0.000000034 0.000000380 10 6 0.000002509 0.000002126 -0.000005027 11 6 0.000010880 -0.000004301 -0.000008636 12 1 -0.000000041 0.000000167 -0.000000284 13 1 0.000000283 -0.000000017 -0.000000277 14 1 -0.000001836 -0.000000127 0.000001470 15 8 -0.000002689 0.000005785 0.000003198 16 16 -0.000003216 -0.000003518 0.000003635 17 8 -0.000000934 0.000000744 0.000001690 18 1 -0.000002708 0.000001321 0.000002264 19 1 -0.000000138 -0.000001384 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010880 RMS 0.000002601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557594 -1.160406 -0.210943 2 6 0 -1.468673 -1.391596 0.562204 3 6 0 -0.531096 -0.325701 0.897327 4 6 0 -0.802557 1.003917 0.369995 5 6 0 -1.974681 1.182663 -0.477623 6 6 0 -2.819902 0.158139 -0.745857 7 1 0 0.876588 -1.618941 1.878044 8 1 0 -3.261344 -1.956311 -0.455334 9 1 0 -1.256415 -2.383531 0.959785 10 6 0 0.648387 -0.611646 1.552418 11 6 0 0.104738 2.022288 0.532915 12 1 0 -2.148819 2.180920 -0.880034 13 1 0 -3.703238 0.290394 -1.366685 14 1 0 0.842527 2.051442 1.328379 15 8 0 1.709816 1.146764 -0.421390 16 16 0 2.019359 -0.269544 -0.262547 17 8 0 1.773828 -1.370130 -1.137865 18 1 0 0.039718 2.945224 -0.031293 19 1 0 1.201823 0.136621 2.108498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355343 0.000000 3 C 2.455950 1.458591 0.000000 4 C 2.846390 2.493819 1.455903 0.000000 5 C 2.429173 2.822073 2.499918 1.457492 0.000000 6 C 1.446893 2.436908 2.858809 2.455636 1.354990 7 H 4.045705 2.698771 2.148453 3.460220 4.639816 8 H 1.090163 2.137278 3.455840 3.935702 3.392515 9 H 2.135347 1.089522 2.182808 3.468233 3.911494 10 C 3.699851 2.463897 1.379162 2.472530 3.771087 11 C 4.215552 3.759133 2.459702 1.373611 2.459703 12 H 3.432090 3.912227 3.472635 2.181819 1.090310 13 H 2.180151 3.397497 3.945606 3.455304 2.138805 14 H 4.924054 4.217011 2.779111 2.173042 3.457323 15 O 4.855730 4.184915 2.988119 2.637937 3.685101 16 S 4.663132 3.755739 2.802371 3.159908 4.255293 17 O 4.434455 3.661217 3.247386 3.814118 4.583011 18 H 4.861533 4.629847 3.447769 2.153864 2.713602 19 H 4.603836 3.443548 2.164183 2.791439 4.227577 6 7 8 9 10 6 C 0.000000 7 H 4.868974 0.000000 8 H 2.179489 4.762452 0.000000 9 H 3.437120 2.444892 2.490948 0.000000 10 C 4.231272 1.082937 4.596215 2.668156 0.000000 11 C 3.696462 3.957736 5.304375 4.631003 2.876203 12 H 2.135415 5.585609 4.305201 5.001553 4.641079 13 H 1.087750 5.928628 2.464449 4.306887 5.317093 14 H 4.615240 3.711470 6.007119 4.920407 2.679538 15 O 4.647688 3.691991 5.860261 4.813434 2.848605 16 S 4.882104 2.776496 5.546906 4.085796 2.300151 17 O 4.857122 3.156368 5.114921 3.822236 3.013227 18 H 4.056584 5.017721 5.924682 5.572954 3.940804 19 H 4.931742 1.800246 5.556389 3.703193 1.084168 11 12 13 14 15 11 C 0.000000 12 H 2.664603 0.000000 13 H 4.594412 2.495423 0.000000 14 H 1.085332 3.720485 5.570336 0.000000 15 O 2.062405 4.021057 5.561304 2.152283 0.000000 16 S 3.090473 4.874400 5.854977 3.050074 1.458416 17 O 4.133506 5.297509 5.727822 4.319356 2.617669 18 H 1.083683 2.468647 4.779238 1.814402 2.485127 19 H 2.691059 4.933284 6.013332 2.098623 2.771061 16 17 18 19 16 S 0.000000 17 O 1.427500 0.000000 18 H 3.782484 4.780577 0.000000 19 H 2.540706 3.624412 3.717182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663413 0.8141208 0.6909779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4285827156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.078134 0.017440 0.037563 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558023666503E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146955 0.000236321 -0.000061894 2 6 0.000201377 0.000173154 0.000189738 3 6 -0.000351062 0.000147369 -0.000563418 4 6 -0.000162355 -0.000775566 -0.000284724 5 6 0.000408844 0.000044139 0.000200410 6 6 -0.000026884 -0.000191353 0.000126637 7 1 0.000040753 -0.000007509 -0.000073056 8 1 0.000001331 0.000005399 0.000007683 9 1 0.000001694 0.000008216 0.000005368 10 6 0.001602051 0.000015497 -0.001423341 11 6 0.002418990 -0.000874609 -0.001290646 12 1 0.000022938 -0.000003586 0.000006966 13 1 0.000003563 0.000014416 0.000013522 14 1 -0.000189414 0.000063754 0.000008287 15 8 -0.002414862 0.001282093 0.001140920 16 16 -0.001204836 -0.000230427 0.001945836 17 8 -0.000262208 0.000302037 0.000126556 18 1 0.000154337 -0.000118707 -0.000117080 19 1 -0.000097301 -0.000090639 0.000042234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002418990 RMS 0.000711559 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 = 0.000003066 at pt 43 Maximum DWI gradient std dev = 0.071621842 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.26571 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558246 -1.159047 -0.210994 2 6 0 -1.467921 -1.390312 0.563245 3 6 0 -0.531926 -0.325119 0.893774 4 6 0 -0.801751 0.999505 0.367828 5 6 0 -1.972208 1.182471 -0.476356 6 6 0 -2.819865 0.157511 -0.744874 7 1 0 0.882756 -1.619329 1.867444 8 1 0 -3.261182 -1.955996 -0.454561 9 1 0 -1.256203 -2.382385 0.960506 10 6 0 0.660100 -0.611428 1.539002 11 6 0 0.122739 2.013132 0.521165 12 1 0 -2.146586 2.180628 -0.878696 13 1 0 -3.703075 0.292048 -1.365269 14 1 0 0.837490 2.053413 1.337698 15 8 0 1.694192 1.153394 -0.413509 16 16 0 2.015264 -0.269371 -0.256155 17 8 0 1.772091 -1.368234 -1.137129 18 1 0 0.060418 2.932555 -0.049824 19 1 0 1.198075 0.134406 2.113704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357107 0.000000 3 C 2.453961 1.456012 0.000000 4 C 2.842474 2.488613 1.450536 0.000000 5 C 2.428284 2.820335 2.494894 1.454680 0.000000 6 C 1.444575 2.436121 2.855305 2.453537 1.356896 7 H 4.046265 2.697974 2.150426 3.456110 4.636194 8 H 1.090216 2.138156 3.453492 3.931935 3.392920 9 H 2.136420 1.089427 2.182057 3.463376 3.909660 10 C 3.704069 2.467233 1.385358 2.470579 3.769454 11 C 4.217400 3.757047 2.456592 1.380447 2.464518 12 H 3.430557 3.910421 3.468076 2.181160 1.090231 13 H 2.179142 3.397855 3.942126 3.452797 2.139842 14 H 4.924365 4.215915 2.780249 2.176805 3.455971 15 O 4.844752 4.174140 2.974994 2.619904 3.667053 16 S 4.659459 3.749733 2.795285 3.151979 4.249267 17 O 4.433205 3.659158 3.243632 3.807327 4.578481 18 H 4.860513 4.625889 3.442919 2.157418 2.715933 19 H 4.602955 3.440381 2.166170 2.792093 4.225818 6 7 8 9 10 6 C 0.000000 7 H 4.867316 0.000000 8 H 2.178522 4.762066 0.000000 9 H 3.435759 2.445390 2.490816 0.000000 10 C 4.232908 1.083196 4.599849 2.672670 0.000000 11 C 3.702040 3.947767 5.306311 4.627643 2.865844 12 H 2.136402 5.581923 4.305099 4.999654 4.638785 13 H 1.087681 5.927364 2.465433 4.306856 5.318680 14 H 4.616037 3.711026 6.007218 4.919566 2.678314 15 O 4.634468 3.680919 5.850275 4.805672 2.827762 16 S 4.878478 2.759462 5.543009 4.080145 2.275095 17 O 4.854670 3.143473 5.113238 3.820882 2.995155 18 H 4.059556 5.007175 5.924084 5.568020 3.929860 19 H 4.931109 1.798792 5.554344 3.699673 1.084420 11 12 13 14 15 11 C 0.000000 12 H 2.671610 0.000000 13 H 4.599741 2.495225 0.000000 14 H 1.085918 3.719314 5.570024 0.000000 15 O 2.020453 4.002897 5.547815 2.147253 0.000000 16 S 3.065240 4.869399 5.851900 3.053333 1.467007 17 O 4.111440 5.293131 5.725909 4.325033 2.624557 18 H 1.084090 2.474528 4.781899 1.817126 2.442723 19 H 2.687404 4.932367 6.012435 2.101142 2.769706 16 17 18 19 16 S 0.000000 17 O 1.429247 0.000000 18 H 3.757170 4.754875 0.000000 19 H 2.539107 3.627028 3.715475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745998 0.8172304 0.6928711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7619047582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000219 -0.000118 -0.000107 Rot= 1.000000 0.000020 -0.000001 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620516771676E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292525 0.000485283 -0.000111332 2 6 0.000358751 0.000408776 0.000397560 3 6 -0.000606568 0.000240230 -0.001199461 4 6 -0.000143058 -0.001576252 -0.000676206 5 6 0.000833396 0.000042598 0.000468816 6 6 -0.000044696 -0.000358512 0.000292184 7 1 0.000121393 -0.000008257 -0.000213953 8 1 0.000006937 0.000008675 0.000014767 9 1 0.000005708 0.000023806 0.000013732 10 6 0.003644870 0.000088434 -0.003620682 11 6 0.005658606 -0.002425154 -0.003256074 12 1 0.000051682 -0.000007618 0.000027476 13 1 0.000005740 0.000036306 0.000029605 14 1 -0.000306641 0.000101274 0.000106735 15 8 -0.005983385 0.003003731 0.002959436 16 16 -0.002930557 -0.000325098 0.004750345 17 8 -0.000645381 0.000669496 0.000281980 18 1 0.000436543 -0.000272745 -0.000374744 19 1 -0.000170815 -0.000134971 0.000109814 ------------------------------------------------------------------- Cartesian Forces: Max 0.005983385 RMS 0.001717224 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 = 0.000004398 at pt 68 Maximum DWI gradient std dev = 0.039630818 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.53135 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559046 -1.157588 -0.211232 2 6 0 -1.467076 -1.388938 0.564408 3 6 0 -0.533363 -0.324413 0.890060 4 6 0 -0.801534 0.994785 0.365673 5 6 0 -1.969778 1.182386 -0.474828 6 6 0 -2.819934 0.156580 -0.743905 7 1 0 0.887761 -1.619446 1.858363 8 1 0 -3.260846 -1.955834 -0.454044 9 1 0 -1.255896 -2.381268 0.961031 10 6 0 0.671902 -0.611025 1.526055 11 6 0 0.141362 2.004072 0.509468 12 1 0 -2.144535 2.180283 -0.877403 13 1 0 -3.702788 0.293560 -1.364170 14 1 0 0.830749 2.056773 1.347630 15 8 0 1.678696 1.161040 -0.405663 16 16 0 2.011524 -0.269605 -0.250021 17 8 0 1.770402 -1.366742 -1.136527 18 1 0 0.079139 2.920972 -0.066536 19 1 0 1.193103 0.131920 2.120073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359242 0.000000 3 C 2.451615 1.452957 0.000000 4 C 2.838024 2.482857 1.444708 0.000000 5 C 2.427385 2.818586 2.489307 1.451354 0.000000 6 C 1.441819 2.435268 2.851246 2.451059 1.359208 7 H 4.046852 2.696796 2.152745 3.451962 4.632447 8 H 1.090265 2.139212 3.450698 3.927634 3.393482 9 H 2.137707 1.089323 2.181225 3.458125 3.907806 10 C 3.708898 2.470859 1.392588 2.469034 3.768068 11 C 4.219918 3.755344 2.453966 1.388665 2.470004 12 H 3.428846 3.908594 3.463135 2.180434 1.090140 13 H 2.177899 3.398326 3.938108 3.449833 2.141090 14 H 4.924721 4.215016 2.782125 2.180919 3.453818 15 O 4.834491 4.164050 2.962883 2.602718 3.649192 16 S 4.656192 3.743910 2.789128 3.145005 4.243769 17 O 4.432160 3.657177 3.240500 3.801088 4.574369 18 H 4.859589 4.622141 3.438423 2.161616 2.717985 19 H 4.601786 3.436518 2.168377 2.793033 4.223838 6 7 8 9 10 6 C 0.000000 7 H 4.865497 0.000000 8 H 2.177319 4.761441 0.000000 9 H 3.434195 2.445576 2.490633 0.000000 10 C 4.234957 1.083482 4.603891 2.677577 0.000000 11 C 3.708564 3.937830 5.308883 4.624656 2.855461 12 H 2.137605 5.578276 4.304980 4.997726 4.636845 13 H 1.087623 5.925997 2.466459 4.306802 5.320676 14 H 4.616572 3.711965 6.007346 4.919324 2.678473 15 O 4.621798 3.671852 5.840918 4.798711 2.808093 16 S 4.875298 2.744120 5.539213 4.074531 2.250689 17 O 4.852406 3.132456 5.111387 3.819358 2.977777 18 H 4.062673 4.997449 5.923588 5.563448 3.919531 19 H 4.930258 1.796944 5.551798 3.695550 1.084655 11 12 13 14 15 11 C 0.000000 12 H 2.679513 0.000000 13 H 4.605851 2.494958 0.000000 14 H 1.086529 3.717303 5.569177 0.000000 15 O 1.977768 3.984783 5.534584 2.143686 0.000000 16 S 3.040384 4.865016 5.849089 3.059208 1.477073 17 O 4.089678 5.289165 5.724005 4.332949 2.632918 18 H 1.084600 2.480091 4.784361 1.819787 2.402280 19 H 2.684243 4.931580 6.011308 2.105476 2.770241 16 17 18 19 16 S 0.000000 17 O 1.430994 0.000000 18 H 3.734643 4.731780 0.000000 19 H 2.539367 3.631076 3.714968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823173 0.8201590 0.6946015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0692796438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000009 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746679610910E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.83D-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 -0.000529477 0.000842297 -0.000224799 2 6 0.000576773 0.000760047 0.000706891 3 6 -0.001081556 0.000370918 -0.002074676 4 6 -0.000248016 -0.002681417 -0.001198627 5 6 0.001370504 0.000058026 0.000917369 6 6 -0.000096537 -0.000665107 0.000511264 7 1 0.000196817 -0.000001881 -0.000364257 8 1 0.000019439 0.000007984 0.000017439 9 1 0.000013919 0.000045106 0.000019466 10 6 0.006374829 0.000264170 -0.006506429 11 6 0.010227450 -0.004578408 -0.005972092 12 1 0.000087089 -0.000015599 0.000053540 13 1 0.000014057 0.000062273 0.000040291 14 1 -0.000487727 0.000189332 0.000278915 15 8 -0.010795584 0.005812755 0.005439184 16 16 -0.004951466 -0.000776636 0.008353626 17 8 -0.001157406 0.000964229 0.000421579 18 1 0.000760014 -0.000468510 -0.000661849 19 1 -0.000293122 -0.000189578 0.000243166 ------------------------------------------------------------------- Cartesian Forces: Max 0.010795584 RMS 0.003088415 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 = 0.000004739 at pt 68 Maximum DWI gradient std dev = 0.017393607 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79704 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559991 -1.156044 -0.211628 2 6 0 -1.466144 -1.387505 0.565686 3 6 0 -0.535301 -0.323710 0.886239 4 6 0 -0.801832 0.989886 0.363473 5 6 0 -1.967385 1.182422 -0.473075 6 6 0 -2.820097 0.155378 -0.742946 7 1 0 0.891896 -1.619378 1.850459 8 1 0 -3.260369 -1.955803 -0.453740 9 1 0 -1.255550 -2.380210 0.961395 10 6 0 0.683695 -0.610494 1.513607 11 6 0 0.160510 1.995115 0.497831 12 1 0 -2.142651 2.179906 -0.876176 13 1 0 -3.702382 0.294948 -1.363373 14 1 0 0.822592 2.061251 1.357664 15 8 0 1.663330 1.169577 -0.397860 16 16 0 2.008113 -0.270194 -0.244129 17 8 0 1.768748 -1.365575 -1.136020 18 1 0 0.096044 2.910462 -0.081529 19 1 0 1.187260 0.129194 2.127089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361725 0.000000 3 C 2.448972 1.449442 0.000000 4 C 2.833176 2.476729 1.438700 0.000000 5 C 2.426512 2.816877 2.483351 1.447549 0.000000 6 C 1.438674 2.434378 2.846763 2.448257 1.361899 7 H 4.047519 2.695321 2.155311 3.447912 4.628648 8 H 1.090303 2.140430 3.447502 3.922923 3.394207 9 H 2.139189 1.089219 2.180274 3.452668 3.905990 10 C 3.714238 2.474693 1.400638 2.467957 3.766919 11 C 4.223063 3.754027 2.451930 1.398084 2.476099 12 H 3.427005 3.906796 3.458002 2.179605 1.090038 13 H 2.176454 3.398923 3.933687 3.446466 2.142535 14 H 4.924991 4.214197 2.784628 2.185175 3.450785 15 O 4.824898 4.154599 2.951744 2.586298 3.631517 16 S 4.653317 3.738267 2.783801 3.138912 4.238760 17 O 4.431296 3.655244 3.237848 3.795334 4.570610 18 H 4.858799 4.618641 3.434391 2.166292 2.719774 19 H 4.600362 3.432041 2.170725 2.794212 4.221603 6 7 8 9 10 6 C 0.000000 7 H 4.863579 0.000000 8 H 2.175905 4.760654 0.000000 9 H 3.432461 2.445573 2.490387 0.000000 10 C 4.237352 1.083819 4.608249 2.682816 0.000000 11 C 3.715936 3.927987 5.312029 4.622075 2.845122 12 H 2.139018 5.574726 4.304862 4.995826 4.635259 13 H 1.087583 5.924589 2.467526 4.306739 5.323017 14 H 4.616720 3.714118 6.007369 4.919581 2.679893 15 O 4.609642 3.664467 5.832147 4.792538 2.789631 16 S 4.872528 2.730117 5.535532 4.069023 2.226999 17 O 4.850289 3.122874 5.109393 3.817723 2.961083 18 H 4.065937 4.988527 5.923225 5.559290 3.909849 19 H 4.929168 1.794789 5.548811 3.690972 1.084931 11 12 13 14 15 11 C 0.000000 12 H 2.688233 0.000000 13 H 4.612655 2.494632 0.000000 14 H 1.087216 3.714403 5.567698 0.000000 15 O 1.934487 3.966742 5.521599 2.140978 0.000000 16 S 3.015918 4.861205 5.846524 3.067056 1.488438 17 O 4.068186 5.285547 5.722088 4.342443 2.642535 18 H 1.085208 2.485344 4.786657 1.822171 2.363711 19 H 2.681484 4.930856 6.009942 2.111360 2.772076 16 17 18 19 16 S 0.000000 17 O 1.432699 0.000000 18 H 3.714703 4.711092 0.000000 19 H 2.540863 3.635979 3.715400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895160 0.8229185 0.6961766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3539762505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955429123530E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000879005 0.001314264 -0.000410565 2 6 0.000866664 0.001201882 0.001131180 3 6 -0.001802714 0.000460997 -0.003169888 4 6 -0.000521112 -0.004035080 -0.001892061 5 6 0.002009330 0.000126787 0.001547039 6 6 -0.000189610 -0.001136997 0.000786426 7 1 0.000263285 0.000007626 -0.000513957 8 1 0.000039299 0.000002930 0.000014788 9 1 0.000024325 0.000068287 0.000020698 10 6 0.009695212 0.000506148 -0.009887142 11 6 0.016060190 -0.007238440 -0.009345849 12 1 0.000126920 -0.000026927 0.000081177 13 1 0.000029115 0.000091148 0.000043584 14 1 -0.000750495 0.000340113 0.000497420 15 8 -0.016711562 0.009827053 0.008469293 16 16 -0.007098713 -0.001735712 0.012606837 17 8 -0.001787753 0.001165320 0.000541539 18 1 0.001091889 -0.000677200 -0.000950390 19 1 -0.000465265 -0.000262199 0.000429871 ------------------------------------------------------------------- Cartesian Forces: Max 0.016711562 RMS 0.004788411 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 = 0.000003859 at pt 69 Maximum DWI gradient std dev = 0.009316279 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06275 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561066 -1.154441 -0.212138 2 6 0 -1.465143 -1.386048 0.567062 3 6 0 -0.537558 -0.323154 0.882384 4 6 0 -0.802488 0.984986 0.361169 5 6 0 -1.965030 1.182578 -0.471146 6 6 0 -2.820335 0.153965 -0.741986 7 1 0 0.895454 -1.619226 1.843352 8 1 0 -3.259782 -1.955873 -0.453601 9 1 0 -1.255207 -2.379239 0.961626 10 6 0 0.695370 -0.609892 1.501618 11 6 0 0.180056 1.986206 0.486234 12 1 0 -2.140897 2.179517 -0.875037 13 1 0 -3.701877 0.296245 -1.362829 14 1 0 0.813283 2.066606 1.367334 15 8 0 1.648056 1.178884 -0.390104 16 16 0 2.004980 -0.271077 -0.238423 17 8 0 1.767109 -1.364650 -1.135579 18 1 0 0.111376 2.900906 -0.095001 19 1 0 1.180885 0.126243 2.134296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364493 0.000000 3 C 2.446141 1.445541 0.000000 4 C 2.828149 2.470487 1.432858 0.000000 5 C 2.425697 2.815245 2.477286 1.443362 0.000000 6 C 1.435231 2.433473 2.842057 2.445251 1.364897 7 H 4.048283 2.693642 2.157959 3.444095 4.624865 8 H 1.090322 2.141770 3.444000 3.918009 3.395080 9 H 2.140822 1.089120 2.179172 3.447247 3.904258 10 C 3.719928 2.478635 1.409177 2.467354 3.765962 11 C 4.226717 3.753040 2.450519 1.408359 2.482698 12 H 3.425092 3.905068 3.452910 2.178635 1.089929 13 H 2.174863 3.399642 3.929065 3.442817 2.144137 14 H 4.925049 4.213370 2.787633 2.189289 3.446815 15 O 4.815889 4.145727 2.941471 2.570443 3.613997 16 S 4.650785 3.732790 2.779104 3.133542 4.234177 17 O 4.430579 3.653341 3.235487 3.789970 4.567133 18 H 4.858139 4.615379 3.430883 2.171172 2.721323 19 H 4.598707 3.427056 2.173082 2.795566 4.219118 6 7 8 9 10 6 C 0.000000 7 H 4.861611 0.000000 8 H 2.174327 4.759759 0.000000 9 H 3.430604 2.445487 2.490065 0.000000 10 C 4.239978 1.084237 4.612783 2.688295 0.000000 11 C 3.723973 3.918252 5.315615 4.619858 2.834833 12 H 2.140607 5.571312 4.304761 4.994001 4.633973 13 H 1.087569 5.923181 2.468639 4.306681 5.325591 14 H 4.616341 3.717351 6.007162 4.920243 2.682457 15 O 4.597912 3.658436 5.823882 4.787103 2.772353 16 S 4.870103 2.717046 5.531958 4.063655 2.204000 17 O 4.848273 3.114261 5.107276 3.816027 2.945012 18 H 4.069300 4.980319 5.922973 5.555533 3.900762 19 H 4.927832 1.792423 5.545443 3.686074 1.085311 11 12 13 14 15 11 C 0.000000 12 H 2.697638 0.000000 13 H 4.620000 2.494256 0.000000 14 H 1.088016 3.710547 5.565486 0.000000 15 O 1.890704 3.948746 5.508814 2.138571 0.000000 16 S 2.991789 4.857879 5.844173 3.076257 1.500929 17 O 4.046881 5.282188 5.720142 4.352915 2.653200 18 H 1.085922 2.490300 4.788794 1.824049 2.326764 19 H 2.679035 4.930138 6.008340 2.118577 2.774689 16 17 18 19 16 S 0.000000 17 O 1.434355 0.000000 18 H 3.696997 4.692464 0.000000 19 H 2.542989 3.641223 3.716500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962470 0.8255378 0.6976151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6209437410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126067950139E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001318488 0.001847549 -0.000636735 2 6 0.001197468 0.001668629 0.001636019 3 6 -0.002624320 0.000381432 -0.004351655 4 6 -0.000879370 -0.005399835 -0.002763298 5 6 0.002684222 0.000265492 0.002293943 6 6 -0.000315434 -0.001716730 0.001102633 7 1 0.000328793 0.000014976 -0.000665207 8 1 0.000063922 -0.000006160 0.000007802 9 1 0.000032338 0.000088284 0.000018028 10 6 0.013225052 0.000759047 -0.013416901 11 6 0.022612417 -0.010199981 -0.013086047 12 1 0.000166933 -0.000038804 0.000106622 13 1 0.000049937 0.000121401 0.000039605 14 1 -0.001069115 0.000535098 0.000704978 15 8 -0.023217044 0.014708871 0.011769775 16 16 -0.009183036 -0.003115688 0.017171191 17 8 -0.002496288 0.001309467 0.000657419 18 1 0.001398661 -0.000872914 -0.001209629 19 1 -0.000656646 -0.000350132 0.000621458 ------------------------------------------------------------------- Cartesian Forces: Max 0.023217044 RMS 0.006667190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001567 at pt 71 Maximum DWI gradient std dev = 0.005944539 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32848 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562245 -1.152814 -0.212707 2 6 0 -1.464112 -1.384605 0.568510 3 6 0 -0.539913 -0.322870 0.878565 4 6 0 -0.803302 0.980272 0.358705 5 6 0 -1.962728 1.182843 -0.469094 6 6 0 -2.820624 0.152424 -0.741012 7 1 0 0.898750 -1.619076 1.836632 8 1 0 -3.259115 -1.956021 -0.453576 9 1 0 -1.254912 -2.378373 0.961766 10 6 0 0.706830 -0.609268 1.489988 11 6 0 0.199868 1.977243 0.474630 12 1 0 -2.139240 2.179137 -0.873980 13 1 0 -3.701290 0.297490 -1.362480 14 1 0 0.803132 2.072565 1.376207 15 8 0 1.632822 1.188818 -0.382385 16 16 0 2.002057 -0.272184 -0.232826 17 8 0 1.765461 -1.363869 -1.135175 18 1 0 0.125437 2.892108 -0.107216 19 1 0 1.174329 0.123095 2.141251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367451 0.000000 3 C 2.443257 1.441374 0.000000 4 C 2.823198 2.464413 1.427518 0.000000 5 C 2.424963 2.813722 2.471388 1.438942 0.000000 6 C 1.431612 2.432577 2.837354 2.442191 1.368097 7 H 4.049157 2.691882 2.160508 3.440619 4.621166 8 H 1.090315 2.143177 3.440325 3.913136 3.396075 9 H 2.142545 1.089032 2.177898 3.442111 3.902643 10 C 3.725783 2.482591 1.417826 2.467171 3.765130 11 C 4.230715 3.752287 2.449685 1.419062 2.489679 12 H 3.423173 3.903439 3.448087 2.177504 1.089813 13 H 2.173197 3.400461 3.924466 3.439041 2.145830 14 H 4.924782 4.212458 2.790973 2.192954 3.441907 15 O 4.807350 4.137356 2.931890 2.554879 3.596600 16 S 4.648522 3.727459 2.774774 3.128672 4.229946 17 O 4.429958 3.651454 3.233199 3.784866 4.563858 18 H 4.857588 4.612326 3.427906 2.175950 2.722678 19 H 4.596852 3.421702 2.175290 2.797007 4.216408 6 7 8 9 10 6 C 0.000000 7 H 4.859651 0.000000 8 H 2.172656 4.758826 0.000000 9 H 3.428679 2.445441 2.489659 0.000000 10 C 4.242696 1.084762 4.617348 2.693916 0.000000 11 C 3.732441 3.908580 5.319463 4.617908 2.824535 12 H 2.142319 5.568054 4.304694 4.992284 4.632889 13 H 1.087584 5.921817 2.469805 4.306638 5.328255 14 H 4.615319 3.721472 6.006618 4.921195 2.685973 15 O 4.586492 3.653378 5.816023 4.782322 2.756149 16 S 4.867936 2.704451 5.528468 4.058439 2.181588 17 O 4.846307 3.106115 5.105054 3.814319 2.929437 18 H 4.072695 4.972660 5.922796 5.552122 3.892135 19 H 4.926252 1.789943 5.541775 3.680997 1.085843 11 12 13 14 15 11 C 0.000000 12 H 2.707570 0.000000 13 H 4.627696 2.493837 0.000000 14 H 1.088971 3.705706 5.562474 0.000000 15 O 1.846469 3.930757 5.496163 2.135894 0.000000 16 S 2.967878 4.854936 5.841987 3.086140 1.514342 17 O 4.025615 5.278997 5.718142 4.363737 2.664676 18 H 1.086768 2.494999 4.790780 1.825230 2.291097 19 H 2.676764 4.929369 6.006514 2.126856 2.777539 16 17 18 19 16 S 0.000000 17 O 1.435962 0.000000 18 H 3.681063 4.675438 0.000000 19 H 2.545117 3.646295 3.717959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026084 0.8280568 0.6989449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8768855344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166557803354E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001782436 0.002344155 -0.000838427 2 6 0.001496900 0.002068753 0.002145930 3 6 -0.003280046 0.000034588 -0.005425276 4 6 -0.001125707 -0.006457653 -0.003762314 5 6 0.003286400 0.000460154 0.003040591 6 6 -0.000449704 -0.002275416 0.001430591 7 1 0.000403948 0.000015624 -0.000822798 8 1 0.000088535 -0.000017735 -0.000000956 9 1 0.000032908 0.000100430 0.000013934 10 6 0.016428858 0.000965093 -0.016701884 11 6 0.028978083 -0.013188040 -0.016755224 12 1 0.000201959 -0.000047514 0.000127473 13 1 0.000073691 0.000151254 0.000031143 14 1 -0.001389731 0.000734122 0.000834877 15 8 -0.029524067 0.019773512 0.014934241 16 16 -0.011042486 -0.004646287 0.021616522 17 8 -0.003223180 0.001463272 0.000786828 18 1 0.001648533 -0.001034751 -0.001413862 19 1 -0.000822459 -0.000443561 0.000758612 ------------------------------------------------------------------- Cartesian Forces: Max 0.029524067 RMS 0.008492182 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 = 0.000003304 at pt 27 Maximum DWI gradient std dev = 0.004624205 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.59422 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563497 -1.151199 -0.213282 2 6 0 -1.463094 -1.383210 0.570004 3 6 0 -0.542164 -0.322942 0.874830 4 6 0 -0.804068 0.975885 0.356037 5 6 0 -1.960498 1.183200 -0.466970 6 6 0 -2.820946 0.150839 -0.740012 7 1 0 0.902064 -1.618990 1.829937 8 1 0 -3.258400 -1.956224 -0.453619 9 1 0 -1.254706 -2.377620 0.961855 10 6 0 0.718012 -0.608655 1.478589 11 6 0 0.219812 1.968117 0.462971 12 1 0 -2.137659 2.178787 -0.872984 13 1 0 -3.700639 0.298723 -1.362265 14 1 0 0.792461 2.078858 1.383933 15 8 0 1.617586 1.199239 -0.374691 16 16 0 1.999266 -0.273445 -0.227254 17 8 0 1.763779 -1.363140 -1.134774 18 1 0 0.138502 2.883875 -0.118440 19 1 0 1.167898 0.119779 2.147590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370494 0.000000 3 C 2.440448 1.437080 0.000000 4 C 2.818546 2.458745 1.422916 0.000000 5 C 2.424331 2.812328 2.465880 1.434451 0.000000 6 C 1.427945 2.431709 2.832848 2.439225 1.371382 7 H 4.050146 2.690166 2.162814 3.437534 4.617609 8 H 1.090284 2.144592 3.436616 3.908523 3.397163 9 H 2.144293 1.088955 2.176463 3.437453 3.901169 10 C 3.731633 2.486500 1.426254 2.467310 3.764354 11 C 4.234886 3.751669 2.449324 1.429787 2.496926 12 H 3.421308 3.901932 3.443705 2.176219 1.089691 13 H 2.171526 3.401348 3.920080 3.435293 2.147544 14 H 4.924106 4.211404 2.794468 2.195911 3.436106 15 O 4.799174 4.129417 2.922817 2.539343 3.579310 16 S 4.646445 3.722249 2.770542 3.124057 4.225992 17 O 4.429377 3.649573 3.230773 3.779867 4.560707 18 H 4.857120 4.609455 3.425429 2.180365 2.723889 19 H 4.594824 3.416119 2.177207 2.798433 4.213507 6 7 8 9 10 6 C 0.000000 7 H 4.857750 0.000000 8 H 2.170969 4.757921 0.000000 9 H 3.426742 2.445555 2.489163 0.000000 10 C 4.245379 1.085402 4.621820 2.699605 0.000000 11 C 3.741106 3.898897 5.323397 4.616115 2.814150 12 H 2.144093 5.564962 4.304677 4.990700 4.631909 13 H 1.087625 5.920528 2.471032 4.306615 5.330878 14 H 4.613578 3.726261 6.005661 4.922321 2.690211 15 O 4.575278 3.648941 5.808478 4.778110 2.740869 16 S 4.865941 2.691910 5.525038 4.053377 2.159601 17 O 4.844344 3.097987 5.102745 3.812646 2.914196 18 H 4.076047 4.965379 5.922656 5.548999 3.883825 19 H 4.924437 1.787426 5.537887 3.675864 1.086543 11 12 13 14 15 11 C 0.000000 12 H 2.717872 0.000000 13 H 4.635548 2.493380 0.000000 14 H 1.090119 3.699900 5.558636 0.000000 15 O 1.801839 3.912758 5.483589 2.132444 0.000000 16 S 2.944056 4.852273 5.839909 3.096067 1.528468 17 O 4.004234 5.275888 5.716065 4.374322 2.676730 18 H 1.087779 2.499478 4.792610 1.825606 2.256403 19 H 2.674539 4.928497 6.004478 2.135911 2.780171 16 17 18 19 16 S 0.000000 17 O 1.437527 0.000000 18 H 3.666463 4.659570 0.000000 19 H 2.546700 3.650758 3.719512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087180 0.8305170 0.7001956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1286979350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216029294268E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002195006 0.002712315 -0.000951314 2 6 0.001690995 0.002323337 0.002580390 3 6 -0.003542767 -0.000573753 -0.006243840 4 6 -0.001072274 -0.007000263 -0.004797038 5 6 0.003719520 0.000676395 0.003667824 6 6 -0.000565143 -0.002679454 0.001740097 7 1 0.000494604 0.000007021 -0.000986609 8 1 0.000107993 -0.000029426 -0.000008316 9 1 0.000022797 0.000102361 0.000011779 10 6 0.018867192 0.001079405 -0.019435158 11 6 0.034238296 -0.015901182 -0.019913744 12 1 0.000227749 -0.000050085 0.000143550 13 1 0.000096671 0.000179063 0.000022546 14 1 -0.001654093 0.000894889 0.000844325 15 8 -0.034832009 0.024265392 0.017555561 16 16 -0.012586161 -0.006021511 0.025571422 17 8 -0.003910126 0.001695390 0.000944917 18 1 0.001816847 -0.001149392 -0.001547984 19 1 -0.000925084 -0.000530504 0.000801594 ------------------------------------------------------------------- Cartesian Forces: Max 0.034832009 RMS 0.010035142 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 = 0.000005445 at pt 28 Maximum DWI gradient std dev = 0.003863892 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.85996 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564800 -1.149625 -0.213819 2 6 0 -1.462127 -1.381894 0.571524 3 6 0 -0.544153 -0.323402 0.871188 4 6 0 -0.804616 0.971894 0.353135 5 6 0 -1.958356 1.183633 -0.464809 6 6 0 -2.821283 0.149284 -0.738974 7 1 0 0.905615 -1.619011 1.822983 8 1 0 -3.257671 -1.956467 -0.453694 9 1 0 -1.254628 -2.376984 0.961934 10 6 0 0.728899 -0.608085 1.467283 11 6 0 0.239762 1.958757 0.451225 12 1 0 -2.136137 2.178487 -0.872017 13 1 0 -3.699936 0.299975 -1.362128 14 1 0 0.781559 2.085249 1.390266 15 8 0 1.602337 1.210020 -0.367024 16 16 0 1.996535 -0.274801 -0.221621 17 8 0 1.762035 -1.362379 -1.134349 18 1 0 0.150750 2.876063 -0.128892 19 1 0 1.161821 0.116311 2.153053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373535 0.000000 3 C 2.437806 1.432788 0.000000 4 C 2.814344 2.453637 1.419159 0.000000 5 C 2.423812 2.811078 2.460897 1.430029 0.000000 6 C 1.424337 2.430888 2.828670 2.436459 1.374658 7 H 4.051254 2.688601 2.164796 3.434841 4.614232 8 H 1.090231 2.145969 3.432986 3.904325 3.398319 9 H 2.146010 1.088890 2.174904 3.433385 3.899850 10 C 3.737355 2.490334 1.434237 2.467657 3.763586 11 C 4.239091 3.751113 2.449315 1.440224 2.504328 12 H 3.419548 3.900565 3.439858 2.174813 1.089568 13 H 2.169905 3.402276 3.916027 3.431688 2.149217 14 H 4.922968 4.210171 2.797955 2.197987 3.429482 15 O 4.791287 4.121872 2.914099 2.523640 3.562134 16 S 4.644476 3.717133 2.766169 3.119462 4.222244 17 O 4.428786 3.647685 3.228027 3.774803 4.557606 18 H 4.856706 4.606751 3.423394 2.184247 2.724975 19 H 4.592644 3.410419 2.178732 2.799750 4.210450 6 7 8 9 10 6 C 0.000000 7 H 4.855950 0.000000 8 H 2.169334 4.757108 0.000000 9 H 3.424840 2.445930 2.488578 0.000000 10 C 4.247937 1.086150 4.626125 2.705321 0.000000 11 C 3.749768 3.889152 5.327279 4.614399 2.803624 12 H 2.145877 5.562038 4.304727 4.989263 4.630955 13 H 1.087686 5.919336 2.472323 4.306612 5.333359 14 H 4.611083 3.731511 6.004251 4.923520 2.694949 15 O 4.564200 3.644855 5.801192 4.774408 2.726368 16 S 4.864039 2.679070 5.521643 4.048461 2.137844 17 O 4.842339 3.089519 5.100361 3.811047 2.899107 18 H 4.079277 4.958360 5.922515 5.546124 3.875735 19 H 4.922400 1.784918 5.533846 3.670764 1.087406 11 12 13 14 15 11 C 0.000000 12 H 2.728396 0.000000 13 H 4.643386 2.492887 0.000000 14 H 1.091486 3.693178 5.553978 0.000000 15 O 1.756915 3.894758 5.471061 2.127856 0.000000 16 S 2.920233 4.849806 5.837886 3.105509 1.543123 17 O 3.982626 5.272788 5.713880 4.384193 2.689150 18 H 1.088995 2.503737 4.794255 1.825143 2.222502 19 H 2.672269 4.927489 6.002242 2.145497 2.782273 16 17 18 19 16 S 0.000000 17 O 1.439058 0.000000 18 H 3.652872 4.644521 0.000000 19 H 2.547312 3.654285 3.720991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146901 0.8329550 0.7013926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3823106804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272439443596E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002503379 0.002905343 -0.000939472 2 6 0.001740796 0.002394409 0.002887305 3 6 -0.003332908 -0.001340710 -0.006767723 4 6 -0.000643649 -0.007019820 -0.005770516 5 6 0.003940913 0.000878870 0.004100244 6 6 -0.000643780 -0.002850116 0.002011612 7 1 0.000598309 -0.000011643 -0.001149399 8 1 0.000118502 -0.000038697 -0.000011667 9 1 0.000001476 0.000094385 0.000014428 10 6 0.020346334 0.001076020 -0.021459948 11 6 0.037737369 -0.018046232 -0.022228180 12 1 0.000242158 -0.000045468 0.000156392 13 1 0.000115477 0.000203664 0.000017918 14 1 -0.001821628 0.000990086 0.000731072 15 8 -0.038533351 0.027604443 0.019321859 16 16 -0.013784657 -0.007031937 0.028812124 17 8 -0.004518145 0.002048364 0.001138889 18 1 0.001888425 -0.001209232 -0.001608979 19 1 -0.000948263 -0.000601728 0.000744041 ------------------------------------------------------------------- Cartesian Forces: Max 0.038533351 RMS 0.011138203 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 = 0.000006602 at pt 28 Maximum DWI gradient std dev = 0.003245163 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.12571 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566139 -1.148110 -0.214278 2 6 0 -1.461239 -1.380680 0.573057 3 6 0 -0.545775 -0.324247 0.867608 4 6 0 -0.804814 0.968299 0.349967 5 6 0 -1.956305 1.184132 -0.462635 6 6 0 -2.821625 0.147816 -0.737881 7 1 0 0.909572 -1.619178 1.815546 8 1 0 -3.256958 -1.956732 -0.453766 9 1 0 -1.254714 -2.376467 0.962046 10 6 0 0.739527 -0.607585 1.455928 11 6 0 0.259583 1.949148 0.439381 12 1 0 -2.134667 2.178255 -0.871042 13 1 0 -3.699192 0.301277 -1.362014 14 1 0 0.770659 2.091555 1.395067 15 8 0 1.587103 1.221052 -0.359411 16 16 0 1.993800 -0.276215 -0.215839 17 8 0 1.760198 -1.361510 -1.133872 18 1 0 0.162262 2.868594 -0.138745 19 1 0 1.156256 0.112687 2.157483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376513 0.000000 3 C 2.435385 1.428596 0.000000 4 C 2.810662 2.449156 1.416237 0.000000 5 C 2.423413 2.809983 2.456491 1.425776 0.000000 6 C 1.420865 2.430125 2.824878 2.433954 1.377857 7 H 4.052487 2.687267 2.166441 3.432503 4.611063 8 H 1.090163 2.147280 3.429512 3.900615 3.399529 9 H 2.147658 1.088833 2.173274 3.429943 3.898693 10 C 3.742884 2.494094 1.441666 2.468107 3.762797 11 C 4.243228 3.750580 2.449552 1.450173 2.511781 12 H 3.417925 3.899352 3.436568 2.173330 1.089445 13 H 2.168371 3.403221 3.912357 3.428296 2.150806 14 H 4.921346 4.208739 2.801305 2.199104 3.422106 15 O 4.783661 4.114717 2.905631 2.507662 3.545104 16 S 4.642548 3.712075 2.761450 3.114674 4.218632 17 O 4.428136 3.645769 3.224802 3.769493 4.554476 18 H 4.856314 4.604210 3.421739 2.187510 2.725921 19 H 4.590325 3.404678 2.179816 2.800890 4.207261 6 7 8 9 10 6 C 0.000000 7 H 4.854285 0.000000 8 H 2.167800 4.756437 0.000000 9 H 3.423006 2.446647 2.487908 0.000000 10 C 4.250321 1.086996 4.630229 2.711062 0.000000 11 C 3.758269 3.879338 5.331010 4.612724 2.792955 12 H 2.147633 5.559284 4.304855 4.987988 4.629977 13 H 1.087757 5.918255 2.473679 4.306628 5.335640 14 H 4.607830 3.737063 6.002376 4.924720 2.700006 15 O 4.553236 3.640933 5.794147 4.771196 2.712519 16 S 4.862165 2.665639 5.518262 4.043676 2.116085 17 O 4.840246 3.080426 5.097911 3.809554 2.883962 18 H 4.082301 4.951547 5.922337 5.543485 3.867821 19 H 4.920153 1.782451 5.529700 3.665752 1.088410 11 12 13 14 15 11 C 0.000000 12 H 2.739002 0.000000 13 H 4.651064 2.492356 0.000000 14 H 1.093076 3.685605 5.548527 0.000000 15 O 1.711871 3.876800 5.458581 2.121921 0.000000 16 S 2.896388 4.847469 5.835870 3.114069 1.558147 17 O 3.960736 5.269630 5.711555 4.392992 2.701736 18 H 1.090450 2.507730 4.795657 1.823873 2.189352 19 H 2.669923 4.926328 5.999817 2.155431 2.783677 16 17 18 19 16 S 0.000000 17 O 1.440562 0.000000 18 H 3.640096 4.630061 0.000000 19 H 2.546642 3.656641 3.722326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206284 0.8354018 0.7025556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6423967669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333117987935E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-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 -0.002686779 0.002923866 -0.000798391 2 6 0.001648050 0.002285099 0.003049641 3 6 -0.002705169 -0.002131635 -0.007042384 4 6 0.000112278 -0.006652454 -0.006608801 5 6 0.003960583 0.001042105 0.004313885 6 6 -0.000680236 -0.002773814 0.002238123 7 1 0.000706068 -0.000039663 -0.001299935 8 1 0.000118006 -0.000043411 -0.000009362 9 1 -0.000029350 0.000078736 0.000023613 10 6 0.020886068 0.000945048 -0.022741284 11 6 0.039120880 -0.019354761 -0.023485520 12 1 0.000244955 -0.000034285 0.000168195 13 1 0.000127777 0.000224239 0.000020233 14 1 -0.001876954 0.001011945 0.000525384 15 8 -0.040246919 0.029449989 0.020028759 16 16 -0.014629196 -0.007599381 0.031248218 17 8 -0.005031076 0.002531486 0.001366465 18 1 0.001856730 -0.001210075 -0.001601885 19 1 -0.000895716 -0.000653034 0.000605047 ------------------------------------------------------------------- Cartesian Forces: Max 0.040246919 RMS 0.011719555 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 = 0.000007101 at pt 19 Maximum DWI gradient std dev = 0.002859633 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.39146 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567509 -1.146659 -0.214625 2 6 0 -1.460448 -1.379587 0.574602 3 6 0 -0.546956 -0.325464 0.864021 4 6 0 -0.804565 0.965041 0.346488 5 6 0 -1.954334 1.184687 -0.460455 6 6 0 -2.821968 0.146475 -0.736710 7 1 0 0.914074 -1.619535 1.807428 8 1 0 -3.256297 -1.956997 -0.453803 9 1 0 -1.255001 -2.376071 0.962233 10 6 0 0.749979 -0.607191 1.444356 11 6 0 0.279119 1.939334 0.427450 12 1 0 -2.133241 2.178109 -0.870013 13 1 0 -3.698419 0.302662 -1.361865 14 1 0 0.759924 2.097656 1.398285 15 8 0 1.571952 1.232238 -0.351911 16 16 0 1.990999 -0.277663 -0.209799 17 8 0 1.758226 -1.360454 -1.133314 18 1 0 0.173031 2.861440 -0.148139 19 1 0 1.151307 0.108876 2.160789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379391 0.000000 3 C 2.433202 1.424572 0.000000 4 C 2.807507 2.445301 1.414074 0.000000 5 C 2.423137 2.809051 2.452653 1.421749 0.000000 6 C 1.417575 2.429432 2.821479 2.431723 1.380937 7 H 4.053854 2.686222 2.167774 3.430467 4.608115 8 H 1.090084 2.148509 3.426235 3.897404 3.400784 9 H 2.149215 1.088782 2.171627 3.427107 3.897705 10 C 3.748195 2.497810 1.448516 2.468569 3.761973 11 C 4.247223 3.750064 2.449960 1.459511 2.519163 12 H 3.416461 3.898303 3.433810 2.171817 1.089327 13 H 2.166945 3.404171 3.909070 3.425143 2.152287 14 H 4.919235 4.207104 2.804440 2.199255 3.414034 15 O 4.776310 4.107981 2.897360 2.491383 3.528277 16 S 4.640601 3.707021 2.756191 3.109493 4.215086 17 O 4.427379 3.643790 3.220934 3.763727 4.551219 18 H 4.855908 4.601839 3.420410 2.190132 2.726669 19 H 4.587870 3.398937 2.180448 2.801811 4.203962 6 7 8 9 10 6 C 0.000000 7 H 4.852776 0.000000 8 H 2.166397 4.755948 0.000000 9 H 3.421261 2.447772 2.487160 0.000000 10 C 4.252512 1.087929 4.634137 2.716859 0.000000 11 C 3.766477 3.869503 5.334526 4.611099 2.782193 12 H 2.149337 5.556701 4.305066 4.986881 4.628948 13 H 1.087833 5.917293 2.475098 4.306661 5.337691 14 H 4.603831 3.742815 6.000040 4.925880 2.705257 15 O 4.542409 3.637054 5.787365 4.768494 2.699206 16 S 4.860265 2.651338 5.514872 4.038996 2.094027 17 O 4.838007 3.070452 5.095394 3.808193 2.868510 18 H 4.085029 4.944950 5.922082 5.541094 3.860092 19 H 4.917705 1.780041 5.525477 3.660849 1.089538 11 12 13 14 15 11 C 0.000000 12 H 2.749528 0.000000 13 H 4.658449 2.491787 0.000000 14 H 1.094879 3.677235 5.542315 0.000000 15 O 1.666975 3.858958 5.446185 2.114598 0.000000 16 S 2.872577 4.845210 5.833825 3.121478 1.573404 17 O 3.938572 5.266335 5.709043 4.400469 2.714285 18 H 1.092171 2.511361 4.796728 1.821878 2.157036 19 H 2.667537 4.925012 5.997206 2.165603 2.784340 16 17 18 19 16 S 0.000000 17 O 1.442047 0.000000 18 H 3.628055 4.616038 0.000000 19 H 2.544442 3.657649 3.723545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266306 0.8378852 0.7036989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9125951671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395116565564E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002747242 0.002796651 -0.000542463 2 6 0.001439517 0.002023308 0.003072682 3 6 -0.001778331 -0.002835037 -0.007146440 4 6 0.001071740 -0.006077337 -0.007265412 5 6 0.003814605 0.001149907 0.004317561 6 6 -0.000677334 -0.002479529 0.002420730 7 1 0.000806015 -0.000076251 -0.001426345 8 1 0.000105738 -0.000041976 -0.000000400 9 1 -0.000066743 0.000058246 0.000040196 10 6 0.020608688 0.000687748 -0.023302972 11 6 0.038236670 -0.019589254 -0.023554905 12 1 0.000236983 -0.000017983 0.000181035 13 1 0.000132013 0.000240260 0.000031279 14 1 -0.001825222 0.000967486 0.000272664 15 8 -0.039750552 0.029641219 0.019545737 16 16 -0.015096192 -0.007742193 0.032860420 17 8 -0.005449459 0.003129344 0.001617401 18 1 0.001721898 -0.001149818 -0.001534885 19 1 -0.000782793 -0.000684790 0.000414120 ------------------------------------------------------------------- Cartesian Forces: Max 0.039750552 RMS 0.011747218 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= -0.0023905244 Current lowest Hessian eigenvalue = 0.0002643389 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007314 at pt 19 Maximum DWI gradient std dev = 0.002621283 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65721 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568919 -1.145265 -0.214824 2 6 0 -1.459766 -1.378630 0.576168 3 6 0 -0.547633 -0.327048 0.860313 4 6 0 -0.803786 0.962023 0.342624 5 6 0 -1.952421 1.185296 -0.458264 6 6 0 -2.822309 0.145298 -0.735422 7 1 0 0.919264 -1.620149 1.798399 8 1 0 -3.255727 -1.957237 -0.453761 9 1 0 -1.255537 -2.375796 0.962551 10 6 0 0.760394 -0.606947 1.432346 11 6 0 0.298162 1.929430 0.415470 12 1 0 -2.131852 2.178069 -0.868867 13 1 0 -3.697629 0.304170 -1.361617 14 1 0 0.749442 2.103487 1.399939 15 8 0 1.557008 1.243488 -0.344627 16 16 0 1.988069 -0.279144 -0.203357 17 8 0 1.756054 -1.359120 -1.132641 18 1 0 0.182971 2.854623 -0.157203 19 1 0 1.147045 0.104801 2.162910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382153 0.000000 3 C 2.431253 1.420757 0.000000 4 C 2.804836 2.442030 1.412558 0.000000 5 C 2.422983 2.808287 2.449338 1.417969 0.000000 6 C 1.414490 2.428817 2.818445 2.429744 1.383877 7 H 4.055367 2.685510 2.168848 3.428673 4.605391 8 H 1.089998 2.149655 3.423168 3.894653 3.402079 9 H 2.150673 1.088733 2.170011 3.424825 3.896888 10 C 3.753303 2.501529 1.454820 2.468972 3.761105 11 C 4.251020 3.749587 2.450500 1.468153 2.526316 12 H 3.415165 3.897427 3.431534 2.170308 1.089215 13 H 2.165636 3.405122 3.906134 3.422212 2.153643 14 H 4.916642 4.205276 2.807330 2.198493 3.405298 15 O 4.769304 4.101743 2.889287 2.474851 3.511751 16 S 4.638581 3.701905 2.750177 3.103715 4.211535 17 O 4.426456 3.641690 3.216211 3.757245 4.547705 18 H 4.855443 4.599658 3.419379 2.192134 2.727121 19 H 4.585267 3.393197 2.180639 2.802501 4.200561 6 7 8 9 10 6 C 0.000000 7 H 4.851435 0.000000 8 H 2.165142 4.755671 0.000000 9 H 3.419621 2.449368 2.486342 0.000000 10 C 4.254510 1.088950 4.637878 2.722776 0.000000 11 C 3.774258 3.859763 5.337778 4.609582 2.771445 12 H 2.150976 5.554285 4.305365 4.985951 4.627849 13 H 1.087909 5.916452 2.476578 4.306714 5.339507 14 H 4.599095 3.748743 5.997255 4.926989 2.710650 15 O 4.531794 3.633138 5.780914 4.766375 2.686324 16 S 4.858290 2.635843 5.511451 4.034386 2.071272 17 O 4.835541 3.059305 5.092796 3.806986 2.852414 18 H 4.087357 4.938632 5.921705 5.538992 3.852603 19 H 4.915053 1.777697 5.521175 3.656039 1.090783 11 12 13 14 15 11 C 0.000000 12 H 2.759767 0.000000 13 H 4.665389 2.491176 0.000000 14 H 1.096872 3.668092 5.535356 0.000000 15 O 1.622639 3.841349 5.433949 2.106008 0.000000 16 S 2.848952 4.842990 5.831722 3.127569 1.588766 17 O 3.916204 5.262803 5.706279 4.406458 2.726564 18 H 1.094169 2.514477 4.797341 1.819281 2.125762 19 H 2.665225 4.923544 5.994406 2.175996 2.784317 16 17 18 19 16 S 0.000000 17 O 1.443519 0.000000 18 H 3.616767 4.602358 0.000000 19 H 2.540464 3.657132 3.724766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327977 0.8404348 0.7048321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1958346064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455408675336E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002697547 0.002561483 -0.000192469 2 6 0.001151133 0.001645138 0.002969618 3 6 -0.000678575 -0.003382850 -0.007154100 4 6 0.002083225 -0.005448622 -0.007710880 5 6 0.003540666 0.001191420 0.004131144 6 6 -0.000642991 -0.002014397 0.002562659 7 1 0.000885578 -0.000120616 -0.001517755 8 1 0.000081498 -0.000033179 0.000016179 9 1 -0.000107394 0.000035770 0.000064374 10 6 0.019646018 0.000310603 -0.023173174 11 6 0.035044833 -0.018552756 -0.022355387 12 1 0.000219265 0.000001867 0.000196514 13 1 0.000126985 0.000251222 0.000052122 14 1 -0.001683558 0.000871864 0.000020082 15 8 -0.036919169 0.028126134 0.017789712 16 16 -0.015127674 -0.007526502 0.033641814 17 8 -0.005782673 0.003812013 0.001874777 18 1 0.001489207 -0.001028383 -0.001416482 19 1 -0.000628827 -0.000700208 0.000201254 ------------------------------------------------------------------- Cartesian Forces: Max 0.036919169 RMS 0.011217899 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 = 0.000007439 at pt 29 Maximum DWI gradient std dev = 0.002561201 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.92293 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570391 -1.143908 -0.214821 2 6 0 -1.459205 -1.377831 0.577774 3 6 0 -0.547722 -0.329028 0.856308 4 6 0 -0.802390 0.959107 0.338253 5 6 0 -1.950535 1.185957 -0.456046 6 6 0 -2.822653 0.144322 -0.733958 7 1 0 0.925317 -1.621129 1.788142 8 1 0 -3.255311 -1.957408 -0.453575 9 1 0 -1.256388 -2.375647 0.963083 10 6 0 0.770971 -0.606924 1.419595 11 6 0 0.316393 1.919651 0.403515 12 1 0 -2.130493 2.178165 -0.867509 13 1 0 -3.696844 0.305859 -1.361175 14 1 0 0.739220 2.109048 1.400087 15 8 0 1.542488 1.254694 -0.337735 16 16 0 1.984940 -0.280671 -0.196300 17 8 0 1.753574 -1.357375 -1.131807 18 1 0 0.191898 2.848219 -0.166066 19 1 0 1.143531 0.100317 2.163781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384797 0.000000 3 C 2.429514 1.417170 0.000000 4 C 2.802569 2.439273 1.411569 0.000000 5 C 2.422950 2.807703 2.446494 1.414428 0.000000 6 C 1.411622 2.428287 2.815727 2.427957 1.386662 7 H 4.057040 2.685168 2.169720 3.427064 4.602894 8 H 1.089909 2.150718 3.420301 3.892284 3.403409 9 H 2.152032 1.088685 2.168469 3.423026 3.896253 10 C 3.758240 2.505323 1.460640 2.469254 3.760192 11 C 4.254558 3.749200 2.451178 1.476001 2.533004 12 H 3.414042 3.896739 3.429682 2.168829 1.089111 13 H 2.164451 3.406077 3.903496 3.419452 2.154862 14 H 4.913571 4.203284 2.810005 2.196911 3.395895 15 O 4.762792 4.096158 2.881475 2.458208 3.495702 16 S 4.636439 3.696631 2.743119 3.097096 4.207901 17 O 4.425281 3.639373 3.210306 3.749682 4.543745 18 H 4.854863 4.597709 3.418652 2.193556 2.727126 19 H 4.582474 3.387414 2.180403 2.802977 4.197065 6 7 8 9 10 6 C 0.000000 7 H 4.850266 0.000000 8 H 2.164042 4.755631 0.000000 9 H 3.418095 2.451501 2.485465 0.000000 10 C 4.256324 1.090074 4.641499 2.728913 0.000000 11 C 3.781435 3.850338 5.340718 4.608290 2.760913 12 H 2.152543 5.552034 4.305755 4.985210 4.626667 13 H 1.087982 5.915729 2.478118 4.306794 5.341088 14 H 4.593609 3.754922 5.994031 4.928074 2.716228 15 O 4.521546 3.629134 5.774938 4.764999 2.673775 16 S 4.856197 2.618709 5.507983 4.029802 2.047261 17 O 4.832725 3.046584 5.090086 3.805958 2.835196 18 H 4.089141 4.932738 5.921145 5.537263 3.845473 19 H 4.912173 1.775415 5.516756 3.651258 1.092156 11 12 13 14 15 11 C 0.000000 12 H 2.769401 0.000000 13 H 4.671673 2.490520 0.000000 14 H 1.099004 3.658144 5.527633 0.000000 15 O 1.579534 3.824166 5.422022 2.096470 0.000000 16 S 2.825818 4.840783 5.829548 3.132256 1.604093 17 O 3.893790 5.258885 5.703159 4.410838 2.738250 18 H 1.096431 2.516841 4.797311 1.816252 2.095921 19 H 2.663207 4.921931 5.991393 2.186710 2.783763 16 17 18 19 16 S 0.000000 17 O 1.444989 0.000000 18 H 3.606365 4.588955 0.000000 19 H 2.534384 3.654848 3.726226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392471 0.8430852 0.7059603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4944549183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511027530049E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002553491 0.002254782 0.000231400 2 6 0.000819456 0.001185254 0.002751209 3 6 0.000483367 -0.003745934 -0.007118774 4 6 0.002993786 -0.004868170 -0.007918171 5 6 0.003163821 0.001157104 0.003771189 6 6 -0.000589145 -0.001430485 0.002664624 7 1 0.000931553 -0.000172420 -0.001563440 8 1 0.000045012 -0.000016049 0.000041902 9 1 -0.000147919 0.000013806 0.000095818 10 6 0.018088085 -0.000179018 -0.022344634 11 6 0.029612114 -0.016121349 -0.019864001 12 1 0.000192409 0.000023766 0.000215568 13 1 0.000111170 0.000256282 0.000083533 14 1 -0.001474041 0.000743637 -0.000191179 15 8 -0.031730473 0.024940795 0.014738923 16 16 -0.014619047 -0.007028758 0.033552579 17 8 -0.006042474 0.004539808 0.002114098 18 1 0.001169478 -0.000849127 -0.001254185 19 1 -0.000453659 -0.000703922 -0.000006459 ------------------------------------------------------------------- Cartesian Forces: Max 0.033552579 RMS 0.010158202 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 = 0.000007436 at pt 29 Maximum DWI gradient std dev = 0.002789079 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.18862 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571969 -1.142559 -0.214523 2 6 0 -1.458778 -1.377225 0.579445 3 6 0 -0.547075 -0.331487 0.851726 4 6 0 -0.800258 0.956103 0.333169 5 6 0 -1.948639 1.186669 -0.453779 6 6 0 -2.823013 0.143598 -0.732220 7 1 0 0.932468 -1.622675 1.776175 8 1 0 -3.255162 -1.957437 -0.453117 9 1 0 -1.257668 -2.375635 0.963964 10 6 0 0.781969 -0.607249 1.405673 11 6 0 0.333250 1.910389 0.391737 12 1 0 -2.129167 2.178445 -0.865781 13 1 0 -3.696114 0.307817 -1.360381 14 1 0 0.729198 2.114404 1.398812 15 8 0 1.528799 1.265697 -0.331560 16 16 0 1.981538 -0.282282 -0.188303 17 8 0 1.750606 -1.355010 -1.130741 18 1 0 0.199453 2.842391 -0.174866 19 1 0 1.140845 0.095150 2.163290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387316 0.000000 3 C 2.427946 1.413827 0.000000 4 C 2.800591 2.436949 1.410990 0.000000 5 C 2.423032 2.807323 2.444079 1.411108 0.000000 6 C 1.408984 2.427860 2.813269 2.426264 1.389264 7 H 4.058875 2.685231 2.170442 3.425595 4.600639 8 H 1.089819 2.151703 3.417611 3.890182 3.404762 9 H 2.153298 1.088633 2.167044 3.421638 3.895824 10 C 3.763043 2.509276 1.466035 2.469368 3.759245 11 C 4.257739 3.749001 2.452054 1.482880 2.538836 12 H 3.413104 3.896266 3.428207 2.167395 1.089017 13 H 2.163397 3.407046 3.901099 3.416777 2.155916 14 H 4.910027 4.201199 2.812572 2.194650 3.385793 15 O 4.757068 4.091526 2.874094 2.441766 3.480483 16 S 4.634133 3.691085 2.734587 3.089324 4.204115 17 O 4.423713 3.636671 3.202672 3.740479 4.539033 18 H 4.854089 4.596072 3.418289 2.194448 2.726446 19 H 4.579400 3.381493 2.179746 2.803295 4.193492 6 7 8 9 10 6 C 0.000000 7 H 4.849268 0.000000 8 H 2.163100 4.755844 0.000000 9 H 3.416706 2.454248 2.484550 0.000000 10 C 4.257963 1.091335 4.645055 2.735401 0.000000 11 C 3.787720 3.841650 5.343273 4.607436 2.750985 12 H 2.154033 5.549960 4.306237 4.984689 4.625398 13 H 1.088053 5.915112 2.479706 4.306914 5.342436 14 H 4.587327 3.761580 5.990380 4.929217 2.722173 15 O 4.511973 3.625031 5.769719 4.764670 2.661514 16 S 4.853960 2.599303 5.504480 4.025209 2.021219 17 O 4.829352 3.031692 5.087220 3.805151 2.816167 18 H 4.090162 4.927544 5.920316 5.536058 3.838938 19 H 4.909022 1.773190 5.512130 3.646372 1.093681 11 12 13 14 15 11 C 0.000000 12 H 2.777896 0.000000 13 H 4.676957 2.489819 0.000000 14 H 1.101179 3.647291 5.519083 0.000000 15 O 1.538872 3.807785 5.410704 2.086589 0.000000 16 S 2.803767 4.838601 5.827325 3.135506 1.619177 17 O 3.871650 5.254346 5.699516 4.413474 2.748817 18 H 1.098894 2.518067 4.796348 1.813024 2.068256 19 H 2.661899 4.920201 5.988126 2.198015 2.782978 16 17 18 19 16 S 0.000000 17 O 1.446466 0.000000 18 H 3.597165 4.575801 0.000000 19 H 2.525710 3.650399 3.728341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461230 0.8458774 0.7070801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8096019661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559300087014E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002332338 0.001908714 0.000710031 2 6 0.000481465 0.000674790 0.002420117 3 6 0.001605831 -0.003919672 -0.007067856 4 6 0.003657094 -0.004380160 -0.007849007 5 6 0.002692526 0.001037225 0.003245572 6 6 -0.000534710 -0.000784932 0.002720941 7 1 0.000928254 -0.000231912 -0.001550245 8 1 -0.000004447 0.000010133 0.000079443 9 1 -0.000184580 -0.000005545 0.000133226 10 6 0.015961293 -0.000775476 -0.020741389 11 6 0.022243481 -0.012338547 -0.016195069 12 1 0.000156255 0.000046098 0.000237871 13 1 0.000082075 0.000253758 0.000126157 14 1 -0.001219450 0.000602670 -0.000330521 15 8 -0.024395350 0.020275244 0.010521639 16 16 -0.013405942 -0.006308563 0.032478685 17 8 -0.006237164 0.005259681 0.002298387 18 1 0.000783801 -0.000622725 -0.001055555 19 1 -0.000278094 -0.000700782 -0.000182427 ------------------------------------------------------------------- Cartesian Forces: Max 0.032478685 RMS 0.008656811 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 = 0.000007037 at pt 29 Maximum DWI gradient std dev = 0.003422400 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 3.45417 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573719 -1.141175 -0.213757 2 6 0 -1.458511 -1.376895 0.581197 3 6 0 -0.545426 -0.334598 0.846108 4 6 0 -0.797229 0.952755 0.327068 5 6 0 -1.946715 1.187414 -0.451465 6 6 0 -2.823425 0.143222 -0.730048 7 1 0 0.940962 -1.625167 1.761837 8 1 0 -3.255516 -1.957177 -0.452117 9 1 0 -1.259561 -2.375787 0.965426 10 6 0 0.793640 -0.608168 1.390089 11 6 0 0.347697 1.902376 0.380452 12 1 0 -2.127920 2.178995 -0.863427 13 1 0 -3.695570 0.310168 -1.358937 14 1 0 0.719298 2.119697 1.396201 15 8 0 1.516741 1.276179 -0.326693 16 16 0 1.977828 -0.284028 -0.178904 17 8 0 1.746836 -1.351676 -1.129343 18 1 0 0.204965 2.837468 -0.183713 19 1 0 1.139096 0.088816 2.161297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389679 0.000000 3 C 2.426490 1.410775 0.000000 4 C 2.798741 2.434984 1.410704 0.000000 5 C 2.423213 2.807208 2.442094 1.408011 0.000000 6 C 1.406621 2.427573 2.811024 2.424522 1.391605 7 H 4.060813 2.685706 2.171055 3.424259 4.598695 8 H 1.089735 2.152601 3.415075 3.888189 3.406084 9 H 2.154472 1.088576 2.165798 3.420592 3.895659 10 C 3.767695 2.513450 1.471005 2.469284 3.758322 11 C 4.260394 3.749174 2.453275 1.488451 2.543145 12 H 3.412379 3.896075 3.427090 2.166029 1.088936 13 H 2.162494 3.408040 3.898891 3.414076 2.156747 14 H 4.906038 4.199195 2.815261 2.191952 3.375003 15 O 4.752707 4.088422 2.867507 2.426204 3.466840 16 S 4.631684 3.685178 2.723971 3.080029 4.200175 17 O 4.421516 3.633294 3.192385 3.728780 4.533080 18 H 4.852997 4.594899 3.418423 2.194864 2.724719 19 H 4.575889 3.375290 2.178673 2.803595 4.189949 6 7 8 9 10 6 C 0.000000 7 H 4.848432 0.000000 8 H 2.162319 4.756285 0.000000 9 H 3.415510 2.457642 2.483646 0.000000 10 C 4.259428 1.092788 4.648571 2.742344 0.000000 11 C 3.792604 3.834547 5.345322 4.607402 2.742456 12 H 2.155432 5.548125 4.306805 4.984455 4.624081 13 H 1.088122 5.914573 2.481295 4.307105 5.343547 14 H 4.580205 3.769195 5.986345 4.930602 2.728885 15 O 4.503702 3.620951 5.765827 4.765951 2.649714 16 S 4.851632 2.576863 5.501087 4.020651 1.992262 17 O 4.825084 3.013827 5.084170 3.804640 2.794446 18 H 4.090059 4.923613 5.919086 5.535647 3.833510 19 H 4.905548 1.771034 5.507144 3.641145 1.095394 11 12 13 14 15 11 C 0.000000 12 H 2.784319 0.000000 13 H 4.680663 2.489090 0.000000 14 H 1.103205 3.635394 5.509650 0.000000 15 O 1.502944 3.792982 5.400638 2.077451 0.000000 16 S 2.783984 4.836550 5.825203 3.137315 1.633612 17 O 3.850445 5.248817 5.695105 4.414141 2.757320 18 H 1.101386 2.517528 4.794013 1.809935 2.044217 19 H 2.662090 4.918455 5.984567 2.210448 2.782542 16 17 18 19 16 S 0.000000 17 O 1.447952 0.000000 18 H 3.589819 4.562950 0.000000 19 H 2.513767 3.643169 3.731858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535718 0.8488407 0.7081656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1381056534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598379936851E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002060102 0.001554120 0.001216762 2 6 0.000181094 0.000148216 0.001970496 3 6 0.002562939 -0.003908478 -0.006994057 4 6 0.003939744 -0.003967092 -0.007450531 5 6 0.002127082 0.000825512 0.002561974 6 6 -0.000512785 -0.000154750 0.002716417 7 1 0.000855217 -0.000299207 -0.001459705 8 1 -0.000067628 0.000044966 0.000132783 9 1 -0.000212230 -0.000020502 0.000172375 10 6 0.013238597 -0.001469391 -0.018199705 11 6 0.013837970 -0.007644407 -0.011803087 12 1 0.000110353 0.000066025 0.000260254 13 1 0.000036027 0.000240607 0.000179814 14 1 -0.000942764 0.000469845 -0.000384121 15 8 -0.015714045 0.014679681 0.005640426 16 16 -0.011264198 -0.005384344 0.030201401 17 8 -0.006363166 0.005890987 0.002367523 18 1 0.000376860 -0.000376591 -0.000833925 19 1 -0.000128964 -0.000695197 -0.000295096 ------------------------------------------------------------------- Cartesian Forces: Max 0.030201401 RMS 0.006928226 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 = 0.000005852 at pt 33 Maximum DWI gradient std dev = 0.004437232 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26519 NET REACTION COORDINATE UP TO THIS POINT = 3.71936 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575734 -1.139716 -0.212224 2 6 0 -1.458434 -1.377004 0.582962 3 6 0 -0.542415 -0.338585 0.838836 4 6 0 -0.793178 0.948789 0.319650 5 6 0 -1.944825 1.188127 -0.449211 6 6 0 -2.823987 0.143329 -0.727236 7 1 0 0.950662 -1.629265 1.744669 8 1 0 -3.256853 -1.956359 -0.450008 9 1 0 -1.262301 -2.376148 0.967795 10 6 0 0.805841 -0.610145 1.372804 11 6 0 0.358103 1.896790 0.370205 12 1 0 -2.126910 2.179925 -0.860099 13 1 0 -3.695557 0.313011 -1.356309 14 1 0 0.709630 2.125121 1.392355 15 8 0 1.507700 1.285543 -0.324054 16 16 0 1.974005 -0.285915 -0.167705 17 8 0 1.741806 -1.346867 -1.127527 18 1 0 0.207400 2.833984 -0.192609 19 1 0 1.138292 0.080579 2.157906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391757 0.000000 3 C 2.425062 1.408146 0.000000 4 C 2.796828 2.433354 1.410592 0.000000 5 C 2.423440 2.807464 2.440629 1.405247 0.000000 6 C 1.404660 2.427502 2.808984 2.422586 1.393495 7 H 4.062580 2.686437 2.171559 3.423159 4.597244 8 H 1.089665 2.153367 3.412694 3.886123 3.407230 9 H 2.155533 1.088510 2.164839 3.419851 3.895871 10 C 3.771977 2.517710 1.475351 2.469063 3.757616 11 C 4.262276 3.750040 2.455087 1.492216 2.545019 12 H 3.411920 3.896284 3.426353 2.164796 1.088874 13 H 2.161792 3.409052 3.896863 3.411283 2.157248 14 H 4.901780 4.197678 2.818483 2.189266 3.363845 15 O 4.750665 4.087761 2.862355 2.412840 3.456166 16 S 4.629372 3.679078 2.710769 3.069090 4.196340 17 O 4.418353 3.628804 3.178188 3.713557 4.525213 18 H 4.851444 4.594446 3.419254 2.194886 2.721536 19 H 4.571721 3.368677 2.177251 2.804202 4.186804 6 7 8 9 10 6 C 0.000000 7 H 4.847719 0.000000 8 H 2.161694 4.756761 0.000000 9 H 3.414640 2.461416 2.482867 0.000000 10 C 4.260697 1.094469 4.651926 2.749547 0.000000 11 C 3.795352 3.830579 5.346720 4.608777 2.736859 12 H 2.156685 5.546728 4.307411 4.984631 4.622918 13 H 1.088190 5.914038 2.482717 4.307409 5.344423 14 H 4.572375 3.778576 5.982121 4.932564 2.737027 15 O 4.497857 3.617459 5.764265 4.769671 2.639236 16 S 4.849541 2.551272 5.498359 4.016480 1.960331 17 O 4.819479 2.992518 5.081053 3.804531 2.769556 18 H 4.088368 4.921999 5.917321 5.536428 3.830231 19 H 4.901799 1.769049 5.501602 3.635205 1.097273 11 12 13 14 15 11 C 0.000000 12 H 2.787311 0.000000 13 H 4.682026 2.488423 0.000000 14 H 1.104761 3.622500 5.499506 0.000000 15 O 1.475531 3.781223 5.393074 2.070716 0.000000 16 S 2.768517 4.835005 5.823695 3.137758 1.646623 17 O 3.831337 5.241826 5.689679 4.412470 2.762237 18 H 1.103542 2.514426 4.789840 1.807438 2.026259 19 H 2.665181 4.917026 5.980788 2.224853 2.783617 16 17 18 19 16 S 0.000000 17 O 1.449411 0.000000 18 H 3.585426 4.550603 0.000000 19 H 2.498239 3.632615 3.738010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615767 0.8519100 0.7091352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4637849687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000020 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628129605994E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001793928 0.001225771 0.001693045 2 6 -0.000025544 -0.000336757 0.001403476 3 6 0.003154668 -0.003715475 -0.006829384 4 6 0.003768004 -0.003549633 -0.006700886 5 6 0.001498600 0.000536933 0.001770683 6 6 -0.000575814 0.000339401 0.002631584 7 1 0.000693112 -0.000369803 -0.001273631 8 1 -0.000141995 0.000083848 0.000204273 9 1 -0.000222875 -0.000029801 0.000201385 10 6 0.009953393 -0.002215065 -0.014574950 11 6 0.006343415 -0.003202730 -0.007740146 12 1 0.000056934 0.000077679 0.000272791 13 1 -0.000029026 0.000213503 0.000240477 14 1 -0.000673617 0.000365572 -0.000366860 15 8 -0.007569884 0.009342049 0.001266503 16 16 -0.008036633 -0.004223327 0.026494925 17 8 -0.006389271 0.006312854 0.002234098 18 1 0.000035366 -0.000166471 -0.000622252 19 1 -0.000044906 -0.000688548 -0.000305134 ------------------------------------------------------------------- Cartesian Forces: Max 0.026494925 RMS 0.005318237 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 = 0.000003890 at pt 33 Maximum DWI gradient std dev = 0.004971911 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 3.98390 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578128 -1.138189 -0.209587 2 6 0 -1.458541 -1.377759 0.584466 3 6 0 -0.537935 -0.343528 0.829495 4 6 0 -0.788256 0.944135 0.310957 5 6 0 -1.943163 1.188658 -0.447302 6 6 0 -2.824921 0.143988 -0.723647 7 1 0 0.960213 -1.635762 1.725534 8 1 0 -3.259903 -1.954661 -0.445884 9 1 0 -1.265942 -2.376769 0.971219 10 6 0 0.817371 -0.613794 1.355364 11 6 0 0.363448 1.894488 0.361300 12 1 0 -2.126446 2.181242 -0.855647 13 1 0 -3.696735 0.316257 -1.351790 14 1 0 0.700665 2.130843 1.387352 15 8 0 1.502904 1.293196 -0.324253 16 16 0 1.970819 -0.287762 -0.155003 17 8 0 1.735125 -1.340148 -1.125379 18 1 0 0.206189 2.832253 -0.201543 19 1 0 1.137790 0.069721 2.154251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393337 0.000000 3 C 2.423544 1.406126 0.000000 4 C 2.794759 2.432135 1.410538 0.000000 5 C 2.423614 2.808185 2.439769 1.403053 0.000000 6 C 1.403260 2.427729 2.807174 2.420464 1.394705 7 H 4.063512 2.686815 2.171912 3.422578 4.596537 8 H 1.089624 2.153913 3.410492 3.883924 3.407971 9 H 2.156436 1.088436 2.164289 3.419434 3.896550 10 C 3.775378 2.521449 1.478661 2.469001 3.757524 11 C 4.263321 3.751939 2.457725 1.494031 2.544108 12 H 3.411749 3.896987 3.426008 2.163828 1.088835 13 H 2.161324 3.410027 3.895040 3.408549 2.157359 14 H 4.897680 4.197271 2.822737 2.187188 3.353132 15 O 4.751800 4.090224 2.859200 2.403071 3.449847 16 S 4.628080 3.673611 2.695587 3.057317 4.193388 17 O 4.414024 3.622773 3.159365 3.694382 4.514914 18 H 4.849422 4.594925 3.420869 2.194668 2.716894 19 H 4.566708 3.361600 2.175731 2.805706 4.184778 6 7 8 9 10 6 C 0.000000 7 H 4.846982 0.000000 8 H 2.161178 4.756693 0.000000 9 H 3.414264 2.464518 2.482385 0.000000 10 C 4.261785 1.096288 4.654738 2.756056 0.000000 11 C 3.795663 3.831439 5.347538 4.612000 2.735998 12 H 2.157707 5.546123 4.307938 4.985316 4.622430 13 H 1.088255 5.913329 2.483658 4.307843 5.345169 14 H 4.564392 3.790652 5.978143 4.935511 2.747303 15 O 4.495583 3.615928 5.766082 4.776337 2.632048 16 S 4.848596 2.524846 5.497600 4.013595 1.928198 17 O 4.812283 2.969105 5.078350 3.804827 2.742982 18 H 4.084972 4.923955 5.915069 5.538632 3.830502 19 H 4.898050 1.767484 5.495318 3.628057 1.099127 11 12 13 14 15 11 C 0.000000 12 H 2.786173 0.000000 13 H 4.680874 2.487999 0.000000 14 H 1.105605 3.609175 5.489331 0.000000 15 O 1.459416 3.774015 5.389480 2.067567 0.000000 16 S 2.759062 4.834714 5.823942 3.137164 1.657413 17 O 3.815047 5.233037 5.683312 4.408140 2.762287 18 H 1.104955 2.508556 4.783944 1.805843 2.016240 19 H 2.672836 4.916629 5.977101 2.242194 2.788042 16 17 18 19 16 S 0.000000 17 O 1.450757 0.000000 18 H 3.584771 4.538728 0.000000 19 H 2.480803 3.619463 3.748230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697082 0.8548024 0.7098422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7532983104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650328304861E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001633122 0.000949734 0.002036435 2 6 -0.000108365 -0.000693931 0.000765545 3 6 0.003167529 -0.003352356 -0.006426458 4 6 0.003246230 -0.003047814 -0.005733006 5 6 0.000920420 0.000228485 0.001015307 6 6 -0.000762706 0.000574854 0.002475974 7 1 0.000456139 -0.000424472 -0.001006201 8 1 -0.000215421 0.000115070 0.000284605 9 1 -0.000208354 -0.000034121 0.000198913 10 6 0.006471441 -0.002865427 -0.010168012 11 6 0.001893303 -0.000472799 -0.005175800 12 1 0.000007110 0.000072457 0.000259003 13 1 -0.000104371 0.000175322 0.000296805 14 1 -0.000452986 0.000296673 -0.000326996 15 8 -0.002171732 0.005595377 -0.001257001 16 16 -0.004055920 -0.002819580 0.021589255 17 8 -0.006245191 0.006429479 0.001843783 18 1 -0.000145588 -0.000051497 -0.000474916 19 1 -0.000058417 -0.000675456 -0.000197236 ------------------------------------------------------------------- Cartesian Forces: Max 0.021589255 RMS 0.004043462 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 = 0.000002032 at pt 33 Maximum DWI gradient std dev = 0.004024498 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26434 NET REACTION COORDINATE UP TO THIS POINT = 4.24824 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581153 -1.136645 -0.205674 2 6 0 -1.458774 -1.379262 0.585272 3 6 0 -0.532525 -0.349236 0.818296 4 6 0 -0.782847 0.938996 0.301291 5 6 0 -1.941895 1.188824 -0.446031 6 6 0 -2.826599 0.145044 -0.719227 7 1 0 0.967338 -1.645097 1.706587 8 1 0 -3.265375 -1.951963 -0.438828 9 1 0 -1.270141 -2.377716 0.975174 10 6 0 0.826448 -0.619526 1.340548 11 6 0 0.365192 1.894626 0.352903 12 1 0 -2.126741 2.182674 -0.850506 13 1 0 -3.699878 0.319689 -1.344773 14 1 0 0.692721 2.136972 1.381025 15 8 0 1.501973 1.299296 -0.326628 16 16 0 1.969374 -0.289177 -0.141825 17 8 0 1.726690 -1.331333 -1.123246 18 1 0 0.202490 2.831557 -0.211179 19 1 0 1.135882 0.055885 2.152636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394343 0.000000 3 C 2.421860 1.404703 0.000000 4 C 2.792705 2.431428 1.410495 0.000000 5 C 2.423681 2.809280 2.439359 1.401533 0.000000 6 C 1.402393 2.428203 2.805542 2.418416 1.395284 7 H 4.062887 2.685896 2.172074 3.422797 4.596576 8 H 1.089616 2.154199 3.408455 3.881799 3.408255 9 H 2.157177 1.088355 2.164121 3.419379 3.897600 10 C 3.777560 2.523862 1.480747 2.469590 3.758419 11 C 4.263984 3.754889 2.461179 1.494619 2.541476 12 H 3.411771 3.898080 3.425929 2.163197 1.088809 13 H 2.161019 3.410873 3.893386 3.406191 2.157230 14 H 4.894122 4.198339 2.828272 2.185926 3.343399 15 O 4.756086 4.095395 2.857917 2.396769 3.447707 16 S 4.629209 3.670035 2.680474 3.046224 4.192261 17 O 4.408782 3.615040 3.136583 3.671714 4.502036 18 H 4.847198 4.596208 3.423085 2.194380 2.711478 19 H 4.560713 3.353881 2.174435 2.808716 4.184415 6 7 8 9 10 6 C 0.000000 7 H 4.845940 0.000000 8 H 2.160691 4.755295 0.000000 9 H 3.414362 2.465361 2.482262 0.000000 10 C 4.262862 1.098013 4.656671 2.760510 0.000000 11 C 3.794474 3.837275 5.348281 4.616756 2.740284 12 H 2.158466 5.546520 4.308270 4.986384 4.623242 13 H 1.088313 5.912198 2.483935 4.308337 5.346092 14 H 4.556802 3.805976 5.974762 4.939630 2.760036 15 O 4.496995 3.617907 5.771558 4.785365 2.630149 16 S 4.850082 2.501844 5.500515 4.012996 1.900747 17 O 4.803682 2.946696 5.076842 3.805164 2.717975 18 H 4.080545 4.929833 5.912697 5.541895 3.834991 19 H 4.894569 1.766552 5.488005 3.619085 1.100643 11 12 13 14 15 11 C 0.000000 12 H 2.782246 0.000000 13 H 4.678390 2.487926 0.000000 14 H 1.105912 3.595995 5.479728 0.000000 15 O 1.452050 3.771255 5.390316 2.067044 0.000000 16 S 2.754478 4.836365 5.827368 3.136099 1.666092 17 O 3.799935 5.222218 5.676495 4.401092 2.757773 18 H 1.105668 2.501021 4.777342 1.804963 2.012413 19 H 2.685884 4.918008 5.973780 2.263338 2.797650 16 17 18 19 16 S 0.000000 17 O 1.451955 0.000000 18 H 3.586874 4.526004 0.000000 19 H 2.465427 3.606221 3.763403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774891 0.8571239 0.7101693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9810811418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 -0.000073 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667153329327E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001641214 0.000713908 0.002174623 2 6 -0.000131903 -0.000873188 0.000148754 3 6 0.002640110 -0.002865463 -0.005656270 4 6 0.002620643 -0.002503386 -0.004797057 5 6 0.000507783 -0.000045118 0.000430822 6 6 -0.001038134 0.000570837 0.002308641 7 1 0.000214370 -0.000433750 -0.000723426 8 1 -0.000269848 0.000128481 0.000348899 9 1 -0.000169899 -0.000037644 0.000151098 10 6 0.003462021 -0.003194203 -0.005938583 11 6 0.000373071 0.000368835 -0.004060717 12 1 -0.000022963 0.000048159 0.000209845 13 1 -0.000169884 0.000139070 0.000337136 14 1 -0.000305190 0.000245806 -0.000302330 15 8 0.000394683 0.003469663 -0.001913222 16 16 -0.000299102 -0.001353163 0.016450859 17 8 -0.005851511 0.006296867 0.001277821 18 1 -0.000168285 -0.000030358 -0.000412520 19 1 -0.000144750 -0.000645353 -0.000034373 ------------------------------------------------------------------- Cartesian Forces: Max 0.016450859 RMS 0.003076501 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 = 0.000001041 at pt 33 Maximum DWI gradient std dev = 0.003711589 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 4.51275 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585219 -1.135188 -0.200571 2 6 0 -1.459157 -1.381426 0.584987 3 6 0 -0.527151 -0.355342 0.806166 4 6 0 -0.777318 0.933619 0.290919 5 6 0 -1.941030 1.188452 -0.445557 6 6 0 -2.829428 0.146238 -0.713913 7 1 0 0.970593 -1.656803 1.689724 8 1 0 -3.273596 -1.948488 -0.428545 9 1 0 -1.274261 -2.379121 0.978384 10 6 0 0.832024 -0.627090 1.330313 11 6 0 0.365727 1.895423 0.343889 12 1 0 -2.127594 2.183697 -0.845732 13 1 0 -3.705489 0.323246 -1.334972 14 1 0 0.685663 2.143370 1.373163 15 8 0 1.503854 1.304205 -0.329850 16 16 0 1.970387 -0.289784 -0.129176 17 8 0 1.716826 -1.320408 -1.121569 18 1 0 0.198399 2.830515 -0.222629 19 1 0 1.130930 0.039480 2.154837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394902 0.000000 3 C 2.420190 1.403710 0.000000 4 C 2.791063 2.431216 1.410490 0.000000 5 C 2.423696 2.810426 2.439091 1.400558 0.000000 6 C 1.401860 2.428691 2.804051 2.416777 1.395520 7 H 4.060677 2.683275 2.172030 3.423760 4.597005 8 H 1.089629 2.154297 3.406697 3.880151 3.408286 9 H 2.157756 1.088275 2.164143 3.419620 3.898688 10 C 3.778798 2.524687 1.481868 2.471058 3.760284 11 C 4.264871 3.758466 2.465132 1.494799 2.538535 12 H 3.411840 3.899214 3.425916 2.162849 1.088787 13 H 2.160763 3.411474 3.891887 3.404448 2.157071 14 H 4.891243 4.200674 2.834778 2.185192 3.334536 15 O 4.763179 4.102314 2.858253 2.392996 3.448770 16 S 4.633935 3.669262 2.667744 3.036951 4.193383 17 O 4.403424 3.605957 3.111744 3.646438 4.486790 18 H 4.845185 4.597846 3.425570 2.194076 2.706145 19 H 4.553851 3.345438 2.173484 2.813376 4.185585 6 7 8 9 10 6 C 0.000000 7 H 4.844439 0.000000 8 H 2.160231 4.752398 0.000000 9 H 3.414652 2.463153 2.482384 0.000000 10 C 4.264167 1.099403 4.657873 2.762228 0.000000 11 C 3.793100 3.846484 5.349484 4.622107 2.748369 12 H 2.158978 5.547679 4.308401 4.987472 4.625476 13 H 1.088360 5.910594 2.483730 4.308743 5.347514 14 H 4.549757 3.823965 5.972034 4.944702 2.774654 15 O 4.501747 3.623619 5.780465 4.795445 2.633894 16 S 4.854920 2.485301 5.508200 4.014942 1.881423 17 O 4.794336 2.928035 5.077310 3.804902 2.697274 18 H 4.076081 4.938563 5.910670 5.545401 3.842934 19 H 4.891376 1.766186 5.479574 3.608132 1.101590 11 12 13 14 15 11 C 0.000000 12 H 2.777580 0.000000 13 H 4.676015 2.488049 0.000000 14 H 1.106003 3.583230 5.470746 0.000000 15 O 1.448721 3.771876 5.395350 2.067338 0.000000 16 S 2.752063 4.839938 5.834836 3.134929 1.672939 17 O 3.783464 5.209069 5.669977 4.391440 2.749685 18 H 1.106047 2.493365 4.771168 1.804480 2.011301 19 H 2.703626 4.921286 5.970782 2.288150 2.812876 16 17 18 19 16 S 0.000000 17 O 1.453038 0.000000 18 H 3.589561 4.510419 0.000000 19 H 2.455569 3.595470 3.783099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848937 0.8585494 0.7100725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1421379577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000078 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680280905395E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001763804 0.000505764 0.002129743 2 6 -0.000189670 -0.000899126 -0.000343034 3 6 0.001891538 -0.002348259 -0.004601045 4 6 0.002052541 -0.002045011 -0.004025518 5 6 0.000263710 -0.000275134 0.000023412 6 6 -0.001319616 0.000468682 0.002179014 7 1 0.000045395 -0.000387096 -0.000495200 8 1 -0.000294103 0.000125629 0.000375015 9 1 -0.000121871 -0.000045260 0.000072146 10 6 0.001434380 -0.003068421 -0.002888816 11 6 0.000180780 0.000246786 -0.003583476 12 1 -0.000027159 0.000014377 0.000135371 13 1 -0.000211777 0.000115740 0.000358358 14 1 -0.000218704 0.000198135 -0.000287589 15 8 0.001544832 0.002177564 -0.001629182 16 16 0.002265214 -0.000188315 0.012185482 17 8 -0.005188481 0.006046657 0.000705874 18 1 -0.000115679 -0.000057894 -0.000396226 19 1 -0.000227525 -0.000584818 0.000085670 ------------------------------------------------------------------- Cartesian Forces: Max 0.012185482 RMS 0.002414730 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 = 0.000000391 at pt 33 Maximum DWI gradient std dev = 0.003715503 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 4.77730 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590549 -1.133937 -0.194641 2 6 0 -1.459842 -1.383998 0.583532 3 6 0 -0.522672 -0.361393 0.794465 4 6 0 -0.772037 0.928177 0.280240 5 6 0 -1.940498 1.187417 -0.445950 6 6 0 -2.833611 0.147401 -0.707750 7 1 0 0.970499 -1.669260 1.675770 8 1 0 -3.284120 -1.944694 -0.415869 9 1 0 -1.277743 -2.381105 0.979540 10 6 0 0.834414 -0.635381 1.324495 11 6 0 0.366379 1.895617 0.333990 12 1 0 -2.128431 2.183806 -0.842574 13 1 0 -3.713500 0.327009 -1.322685 14 1 0 0.679231 2.149596 1.364029 15 8 0 1.507964 1.307908 -0.332784 16 16 0 1.973614 -0.289550 -0.117637 17 8 0 1.706450 -1.307713 -1.120685 18 1 0 0.195412 2.828129 -0.236236 19 1 0 1.123016 0.022211 2.160338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395200 0.000000 3 C 2.418940 1.403033 0.000000 4 C 2.790127 2.431299 1.410532 0.000000 5 C 2.423718 2.811234 2.438785 1.399948 0.000000 6 C 1.401494 2.428957 2.802849 2.415745 1.395645 7 H 4.057841 2.679723 2.171814 3.424999 4.597412 8 H 1.089638 2.154339 3.405488 3.879242 3.408277 9 H 2.158144 1.088212 2.164168 3.419957 3.899438 10 C 3.779776 2.524493 1.482458 2.473028 3.762606 11 C 4.266271 3.762078 2.469118 1.494932 2.536047 12 H 3.411860 3.900001 3.425842 2.162665 1.088770 13 H 2.160524 3.411771 3.890707 3.403377 2.156967 14 H 4.889018 4.203700 2.841485 2.184638 3.326377 15 O 4.772787 4.110214 2.860198 2.391318 3.452421 16 S 4.642252 3.671249 2.658671 3.029813 4.196366 17 O 4.399086 3.596607 3.087443 3.620041 4.470031 18 H 4.843684 4.599336 3.427979 2.193746 2.701485 19 H 4.546776 3.336899 2.172798 2.819002 4.187548 6 7 8 9 10 6 C 0.000000 7 H 4.842797 0.000000 8 H 2.159865 4.748958 0.000000 9 H 3.414823 2.458873 2.482573 0.000000 10 C 4.265815 1.100372 4.658916 2.761839 0.000000 11 C 3.792285 3.856641 5.351302 4.627118 2.757917 12 H 2.159259 5.549012 4.308388 4.988204 4.628439 13 H 1.088397 5.908948 2.483408 4.308947 5.349512 14 H 4.543249 3.842614 5.969875 4.950236 2.789577 15 O 4.509618 3.631347 5.792270 4.805327 2.641328 16 S 4.862980 2.475105 5.520164 4.018671 1.870059 17 O 4.785398 2.914189 5.080187 3.803751 2.681676 18 H 4.072298 4.948033 5.909252 5.548370 3.852286 19 H 4.888405 1.766109 5.470686 3.596367 1.101976 11 12 13 14 15 11 C 0.000000 12 H 2.773343 0.000000 13 H 4.674454 2.488100 0.000000 14 H 1.106057 3.571167 5.462265 0.000000 15 O 1.446791 3.774977 5.404234 2.067465 0.000000 16 S 2.749932 4.844563 5.845985 3.133719 1.677793 17 O 3.764730 5.193685 5.664713 4.379723 2.738915 18 H 1.106330 2.486573 4.766085 1.804254 2.010768 19 H 2.723545 4.925635 5.967934 2.314481 2.831406 16 17 18 19 16 S 0.000000 17 O 1.454007 0.000000 18 H 3.591099 4.491178 0.000000 19 H 2.451506 3.588065 3.804891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922433 0.8589527 0.7095784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2461105141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691029233679E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001878399 0.000347666 0.001989336 2 6 -0.000291384 -0.000839628 -0.000634253 3 6 0.001230705 -0.001901561 -0.003555390 4 6 0.001591384 -0.001726180 -0.003419624 5 6 0.000128541 -0.000456641 -0.000255594 6 6 -0.001539335 0.000376067 0.002083014 7 1 -0.000030956 -0.000309201 -0.000341569 8 1 -0.000291046 0.000114061 0.000364737 9 1 -0.000082469 -0.000055704 -0.000003318 10 6 0.000385561 -0.002604989 -0.001268695 11 6 0.000275910 -0.000083689 -0.003262141 12 1 -0.000014684 -0.000016084 0.000057744 13 1 -0.000230709 0.000104241 0.000364015 14 1 -0.000172463 0.000156251 -0.000272053 15 8 0.002163554 0.001318324 -0.001067471 16 16 0.003416992 0.000423251 0.009244907 17 8 -0.004346590 0.005737848 0.000235798 18 1 -0.000057051 -0.000092843 -0.000385954 19 1 -0.000257559 -0.000491188 0.000126512 ------------------------------------------------------------------- Cartesian Forces: Max 0.009244907 RMS 0.002000901 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003858215 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26494 NET REACTION COORDINATE UP TO THIS POINT = 5.04224 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.597034 -1.132900 -0.188219 2 6 0 -1.460964 -1.386738 0.581213 3 6 0 -0.519356 -0.367156 0.783931 4 6 0 -0.767225 0.922712 0.269553 5 6 0 -1.940214 1.185719 -0.447176 6 6 0 -2.839086 0.148506 -0.700852 7 1 0 0.968683 -1.680853 1.664507 8 1 0 -3.296114 -1.940925 -0.401947 9 1 0 -1.280532 -2.383660 0.978350 10 6 0 0.834787 -0.643269 1.321404 11 6 0 0.367430 1.894841 0.323442 12 1 0 -2.128773 2.182819 -0.841698 13 1 0 -3.723477 0.331064 -1.308461 14 1 0 0.673006 2.155450 1.354092 15 8 0 1.513952 1.310500 -0.334736 16 16 0 1.978192 -0.288821 -0.107160 17 8 0 1.696533 -1.293755 -1.120729 18 1 0 0.193867 2.824185 -0.251643 19 1 0 1.113480 0.006017 2.167121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395391 0.000000 3 C 2.418302 1.402593 0.000000 4 C 2.789856 2.431453 1.410597 0.000000 5 C 2.423729 2.811547 2.438418 1.399563 0.000000 6 C 1.401207 2.428968 2.802077 2.415303 1.395755 7 H 4.055514 2.676419 2.171515 3.426051 4.597622 8 H 1.089632 2.154415 3.404914 3.878996 3.408286 9 H 2.158347 1.088176 2.164134 3.420230 3.899714 10 C 3.781018 2.524104 1.482842 2.474900 3.764798 11 C 4.268144 3.765399 2.472867 1.495119 2.534152 12 H 3.411787 3.900305 3.425677 2.162536 1.088765 13 H 2.160325 3.411843 3.889988 3.402882 2.156913 14 H 4.887241 4.206930 2.847868 2.184063 3.318714 15 O 4.784545 4.118759 2.863614 2.391508 3.458247 16 S 4.653142 3.675196 2.652908 3.024407 4.200450 17 O 4.396609 3.588180 3.065367 3.593844 4.452796 18 H 4.842692 4.600433 3.430125 2.193386 2.697611 19 H 4.540118 3.329058 2.172240 2.824561 4.189426 6 7 8 9 10 6 C 0.000000 7 H 4.841548 0.000000 8 H 2.159616 4.746195 0.000000 9 H 3.414773 2.454327 2.482701 0.000000 10 C 4.267760 1.101013 4.660279 2.760657 0.000000 11 C 3.792177 3.865947 5.353582 4.631442 2.767011 12 H 2.159354 5.550069 4.308286 4.988468 4.631249 13 H 1.088423 5.907853 2.483212 4.308969 5.351943 14 H 4.537115 3.860182 5.968071 4.955907 2.803581 15 O 4.520311 3.639022 5.806291 4.814577 2.649769 16 S 4.873386 2.468940 5.534857 4.023178 1.863813 17 O 4.777892 2.904677 5.085470 3.802229 2.670159 18 H 4.069379 4.956546 5.908370 5.550530 3.861152 19 H 4.885524 1.766102 5.462161 3.585390 1.102034 11 12 13 14 15 11 C 0.000000 12 H 2.769750 0.000000 13 H 4.673760 2.487960 0.000000 14 H 1.106135 3.559805 5.454048 0.000000 15 O 1.445394 3.779867 5.416465 2.067188 0.000000 16 S 2.747425 4.849300 5.859728 3.132606 1.680814 17 O 3.744233 5.176620 5.661430 4.366847 2.726401 18 H 1.106584 2.480760 4.762153 1.804209 2.010167 19 H 2.742881 4.929874 5.965021 2.339892 2.849797 16 17 18 19 16 S 0.000000 17 O 1.454835 0.000000 18 H 3.591030 4.468864 0.000000 19 H 2.450920 3.583198 3.825988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998971 0.8584613 0.7087602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3108234294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700222258405E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001911924 0.000250537 0.001835187 2 6 -0.000392427 -0.000750487 -0.000733427 3 6 0.000757842 -0.001559997 -0.002738861 4 6 0.001235237 -0.001503719 -0.002951252 5 6 0.000046569 -0.000575962 -0.000441709 6 6 -0.001662440 0.000317620 0.001992425 7 1 -0.000050468 -0.000232397 -0.000239432 8 1 -0.000272939 0.000100047 0.000337386 9 1 -0.000058881 -0.000061925 -0.000051889 10 6 -0.000063509 -0.002047449 -0.000589920 11 6 0.000343141 -0.000332168 -0.002969526 12 1 0.000000333 -0.000037926 -0.000005381 13 1 -0.000233205 0.000097496 0.000358879 14 1 -0.000151443 0.000126517 -0.000254963 15 8 0.002497270 0.000791342 -0.000478657 16 16 0.003635900 0.000556564 0.007316898 17 8 -0.003456703 0.005363481 -0.000132342 18 1 -0.000016512 -0.000117868 -0.000369809 19 1 -0.000245841 -0.000383708 0.000116392 ------------------------------------------------------------------- Cartesian Forces: Max 0.007316898 RMS 0.001717735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004227319 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.30755 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.604420 -1.131998 -0.181425 2 6 0 -1.462566 -1.389507 0.578468 3 6 0 -0.517063 -0.372616 0.774510 4 6 0 -0.762918 0.917220 0.258904 5 6 0 -1.940136 1.183464 -0.449146 6 6 0 -2.845635 0.149584 -0.693335 7 1 0 0.966301 -1.690820 1.655522 8 1 0 -3.308948 -1.937281 -0.387384 9 1 0 -1.282926 -2.386621 0.975447 10 6 0 0.834091 -0.650225 1.319551 11 6 0 0.368740 1.893247 0.312479 12 1 0 -2.128534 2.180843 -0.843076 13 1 0 -3.734947 0.335400 -1.292748 14 1 0 0.666470 2.161124 1.343687 15 8 0 1.521461 1.312306 -0.335326 16 16 0 1.983386 -0.288006 -0.097499 17 8 0 1.687716 -1.278982 -1.121742 18 1 0 0.193470 2.818907 -0.268460 19 1 0 1.103419 -0.007992 2.173577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395557 0.000000 3 C 2.418167 1.402312 0.000000 4 C 2.790038 2.431588 1.410663 0.000000 5 C 2.423698 2.811449 2.438003 1.399309 0.000000 6 C 1.400960 2.428820 2.801698 2.415313 1.395874 7 H 4.054221 2.673992 2.171224 3.426749 4.597665 8 H 1.089615 2.154542 3.404820 3.879192 3.408300 9 H 2.158420 1.088162 2.164056 3.420410 3.899602 10 C 3.782644 2.523961 1.483157 2.476347 3.766570 11 C 4.270330 3.768409 2.476339 1.495376 2.532740 12 H 3.411621 3.900218 3.425430 2.162409 1.088778 13 H 2.160182 3.411814 3.889682 3.402808 2.156902 14 H 4.885626 4.210148 2.853866 2.183392 3.311264 15 O 4.798041 4.127861 2.868149 2.393238 3.465863 16 S 4.665546 3.680329 2.649491 3.020227 4.205104 17 O 4.396388 3.581510 3.046034 3.568626 4.435915 18 H 4.842045 4.601140 3.431976 2.192990 2.694363 19 H 4.534036 3.322233 2.171704 2.829346 4.190641 6 7 8 9 10 6 C 0.000000 7 H 4.840979 0.000000 8 H 2.159460 4.744677 0.000000 9 H 3.414561 2.450646 2.482736 0.000000 10 C 4.269870 1.101451 4.662072 2.759573 0.000000 11 C 3.792655 3.873807 5.356131 4.635169 2.774887 12 H 2.159321 5.550745 4.308129 4.988366 4.633471 13 H 1.088439 5.907589 2.483191 4.308888 5.354594 14 H 4.531074 3.876160 5.966362 4.961626 2.816445 15 O 4.533389 3.645607 5.821973 4.823357 2.657560 16 S 4.885278 2.464839 5.550940 4.027926 1.860137 17 O 4.772380 2.898836 5.093063 3.801287 2.661565 18 H 4.067181 4.963528 5.907825 5.551987 3.868727 19 H 4.882524 1.766096 5.454324 3.576036 1.101980 11 12 13 14 15 11 C 0.000000 12 H 2.766657 0.000000 13 H 4.673745 2.487655 0.000000 14 H 1.106251 3.548854 5.445781 0.000000 15 O 1.444268 3.786109 5.431467 2.066539 0.000000 16 S 2.744636 4.853759 5.875082 3.132015 1.682538 17 O 3.722866 5.158663 5.660455 4.353805 2.713092 18 H 1.106822 2.475684 4.759142 1.804279 2.009447 19 H 2.760099 4.933225 5.961804 2.363198 2.865753 16 17 18 19 16 S 0.000000 17 O 1.455517 0.000000 18 H 3.589698 4.444497 0.000000 19 H 2.451639 3.579937 3.844854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079510 0.8572782 0.7076797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3491738081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708264043664E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001865748 0.000199028 0.001704456 2 6 -0.000467115 -0.000654059 -0.000701669 3 6 0.000447719 -0.001302269 -0.002176350 4 6 0.000964942 -0.001327764 -0.002595398 5 6 -0.000015055 -0.000631851 -0.000557443 6 6 -0.001686452 0.000280690 0.001888062 7 1 -0.000049643 -0.000170636 -0.000166923 8 1 -0.000249624 0.000087633 0.000308695 9 1 -0.000048017 -0.000060779 -0.000071461 10 6 -0.000240345 -0.001555371 -0.000345766 11 6 0.000343450 -0.000454760 -0.002689702 12 1 0.000009756 -0.000051500 -0.000048027 13 1 -0.000224199 0.000090737 0.000345868 14 1 -0.000145662 0.000109036 -0.000238421 15 8 0.002621939 0.000505348 0.000066415 16 16 0.003424830 0.000428127 0.005959165 17 8 -0.002609471 0.004924671 -0.000420925 18 1 0.000007223 -0.000131675 -0.000349220 19 1 -0.000218530 -0.000284605 0.000088642 ------------------------------------------------------------------- Cartesian Forces: Max 0.005959165 RMS 0.001495979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004556812 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 5.57303 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612459 -1.131145 -0.174237 2 6 0 -1.464632 -1.392215 0.575683 3 6 0 -0.515553 -0.377800 0.765860 4 6 0 -0.759076 0.911721 0.248205 5 6 0 -1.940273 1.180806 -0.451752 6 6 0 -2.852985 0.150648 -0.685328 7 1 0 0.963779 -1.699075 1.648478 8 1 0 -3.322287 -1.933724 -0.372289 9 1 0 -1.285259 -2.389736 0.971747 10 6 0 0.832816 -0.656197 1.318124 11 6 0 0.370088 1.891134 0.301257 12 1 0 -2.127908 2.178097 -0.846337 13 1 0 -3.747463 0.339914 -1.275927 14 1 0 0.659151 2.166960 1.332998 15 8 0 1.530135 1.313660 -0.334321 16 16 0 1.988770 -0.287380 -0.088508 17 8 0 1.680372 -1.263780 -1.123726 18 1 0 0.193859 2.812601 -0.286447 19 1 0 1.093357 -0.019537 2.178956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395723 0.000000 3 C 2.418331 1.402125 0.000000 4 C 2.790481 2.431701 1.410721 0.000000 5 C 2.423627 2.811101 2.437552 1.399133 0.000000 6 C 1.400736 2.428600 2.801570 2.415610 1.396004 7 H 4.053925 2.672495 2.170992 3.427134 4.597629 8 H 1.089593 2.154708 3.405002 3.879641 3.408310 9 H 2.158422 1.088159 2.163960 3.420526 3.899251 10 C 3.784526 2.524125 1.483442 2.477340 3.767899 11 C 4.272687 3.771191 2.479572 1.495686 2.531670 12 H 3.411392 3.899898 3.425125 2.162275 1.088804 13 H 2.160086 3.411752 3.889635 3.402999 2.156920 14 H 4.883921 4.213277 2.859611 2.182606 3.303761 15 O 4.812876 4.137450 2.873373 2.396117 3.474934 16 S 4.678739 3.686163 2.647594 3.016932 4.210094 17 O 4.398582 3.577085 3.029453 3.544842 4.420025 18 H 4.841605 4.601558 3.433551 2.192552 2.691579 19 H 4.528384 3.316328 2.171125 2.833116 4.190985 6 7 8 9 10 6 C 0.000000 7 H 4.841055 0.000000 8 H 2.159362 4.744356 0.000000 9 H 3.414266 2.448091 2.482712 0.000000 10 C 4.271996 1.101763 4.664167 2.758873 0.000000 11 C 3.793526 3.880345 5.358809 4.638489 2.781552 12 H 2.159215 5.551135 4.307939 4.988044 4.635084 13 H 1.088449 5.908082 2.483298 4.308768 5.357266 14 H 4.524848 3.890829 5.964517 4.967365 2.828532 15 O 4.548356 3.650867 5.838916 4.831915 2.664050 16 S 4.898026 2.461831 5.567612 4.032779 1.857652 17 O 4.769080 2.896223 5.102948 3.801809 2.655210 18 H 4.065508 4.969098 5.907474 5.552940 3.874980 19 H 4.879211 1.766082 5.447097 3.568334 1.101930 11 12 13 14 15 11 C 0.000000 12 H 2.763929 0.000000 13 H 4.674187 2.487252 0.000000 14 H 1.106402 3.537983 5.437172 0.000000 15 O 1.443310 3.793506 5.448655 2.065596 0.000000 16 S 2.741893 4.857975 5.891336 3.132467 1.683479 17 O 3.701474 5.140667 5.661837 4.341470 2.699802 18 H 1.107047 2.471169 4.756814 1.804425 2.008668 19 H 2.774804 4.935437 5.958101 2.384313 2.878325 16 17 18 19 16 S 0.000000 17 O 1.456071 0.000000 18 H 3.587585 4.419008 0.000000 19 H 2.452529 3.577770 3.861129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162858 0.8555711 0.7063757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3669051338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715369426244E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001768967 0.000174217 0.001602138 2 6 -0.000514016 -0.000555287 -0.000598868 3 6 0.000251564 -0.001098214 -0.001800905 4 6 0.000758761 -0.001173399 -0.002322156 5 6 -0.000069268 -0.000638875 -0.000621162 6 6 -0.001632676 0.000251677 0.001763459 7 1 -0.000045299 -0.000125347 -0.000115042 8 1 -0.000225742 0.000078314 0.000284762 9 1 -0.000044503 -0.000054043 -0.000070176 10 6 -0.000308388 -0.001179581 -0.000273762 11 6 0.000297873 -0.000482501 -0.002425997 12 1 0.000012298 -0.000058573 -0.000072636 13 1 -0.000207588 0.000082536 0.000326425 14 1 -0.000147716 0.000099871 -0.000224120 15 8 0.002600540 0.000363469 0.000546166 16 16 0.003063177 0.000214410 0.004905148 17 8 -0.001851327 0.004444316 -0.000636358 18 1 0.000020723 -0.000137674 -0.000326779 19 1 -0.000189445 -0.000205316 0.000059861 ------------------------------------------------------------------- Cartesian Forces: Max 0.004905148 RMS 0.001310032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005024114 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 5.83857 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620963 -1.130277 -0.166594 2 6 0 -1.467129 -1.394776 0.573147 3 6 0 -0.514617 -0.382718 0.757662 4 6 0 -0.755652 0.906259 0.237363 5 6 0 -1.940651 1.177882 -0.454894 6 6 0 -2.860874 0.151690 -0.676980 7 1 0 0.961172 -1.705872 1.642989 8 1 0 -3.335967 -1.930182 -0.356555 9 1 0 -1.287779 -2.392757 0.968057 10 6 0 0.831184 -0.661351 1.316714 11 6 0 0.371290 1.888771 0.289875 12 1 0 -2.127168 2.174798 -0.851043 13 1 0 -3.760619 0.344467 -1.258381 14 1 0 0.650717 2.173255 1.322113 15 8 0 1.539663 1.314798 -0.331573 16 16 0 1.994126 -0.287069 -0.080154 17 8 0 1.674708 -1.248477 -1.126625 18 1 0 0.194783 2.805520 -0.305477 19 1 0 1.083516 -0.028860 2.183041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395889 0.000000 3 C 2.418633 1.401994 0.000000 4 C 2.791065 2.431812 1.410770 0.000000 5 C 2.423539 2.810633 2.437076 1.399007 0.000000 6 C 1.400533 2.428353 2.801556 2.416062 1.396138 7 H 4.054330 2.671702 2.170828 3.427317 4.597579 8 H 1.089571 2.154892 3.405311 3.880227 3.408319 9 H 2.158395 1.088158 2.163863 3.420611 3.898781 10 C 3.786478 2.524490 1.483696 2.477993 3.768878 11 C 4.275114 3.773819 2.482604 1.496024 2.530833 12 H 3.411132 3.899465 3.424784 2.162146 1.088836 13 H 2.160020 3.411679 3.889699 3.403334 2.156955 14 H 4.881953 4.216286 2.865241 2.181705 3.296014 15 O 4.828707 4.147422 2.878899 2.399805 3.485188 16 S 4.692282 3.692439 2.646672 3.014321 4.215327 17 O 4.403228 3.575160 3.015496 3.522783 4.405594 18 H 4.841302 4.601784 3.434876 2.192076 2.689165 19 H 4.522948 3.311084 2.170472 2.835956 4.190526 6 7 8 9 10 6 C 0.000000 7 H 4.841574 0.000000 8 H 2.159301 4.744881 0.000000 9 H 3.413940 2.446452 2.482669 0.000000 10 C 4.274008 1.101988 4.666360 2.758503 0.000000 11 C 3.794621 3.885916 5.361533 4.641544 2.787297 12 H 2.159071 5.551364 4.307734 4.987610 4.636244 13 H 1.088453 5.909074 2.483475 4.308638 5.359798 14 H 4.518226 3.904737 5.962363 4.973087 2.840350 15 O 4.564740 3.654859 5.856815 4.840396 2.669074 16 S 4.911185 2.459516 5.584452 4.037768 1.855737 17 O 4.768034 2.896396 5.115133 3.804392 2.650690 18 H 4.064218 4.973584 5.907256 5.553554 3.880168 19 H 4.875503 1.766067 5.440257 3.561914 1.101924 11 12 13 14 15 11 C 0.000000 12 H 2.761485 0.000000 13 H 4.674895 2.486804 0.000000 14 H 1.106583 3.526933 5.428010 0.000000 15 O 1.442476 3.801986 5.467495 2.064425 0.000000 16 S 2.739489 4.862111 5.907973 3.134373 1.683961 17 O 3.680720 5.123379 5.665475 4.330487 2.687140 18 H 1.107261 2.467166 4.754998 1.804629 2.007893 19 H 2.787230 4.936625 5.953855 2.403710 2.887346 16 17 18 19 16 S 0.000000 17 O 1.456514 0.000000 18 H 3.585040 4.393103 0.000000 19 H 2.453148 3.576431 3.875084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247255 0.8534619 0.7048740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3662129320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721682900249E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001648125 0.000163854 0.001520310 2 6 -0.000540505 -0.000456323 -0.000465636 3 6 0.000127880 -0.000928621 -0.001540615 4 6 0.000598549 -0.001032607 -0.002100671 5 6 -0.000117385 -0.000616225 -0.000648661 6 6 -0.001529738 0.000224446 0.001620837 7 1 -0.000041961 -0.000093922 -0.000080392 8 1 -0.000202918 0.000071889 0.000265789 9 1 -0.000044435 -0.000044507 -0.000057175 10 6 -0.000331322 -0.000915021 -0.000270680 11 6 0.000232220 -0.000455507 -0.002182877 12 1 0.000010129 -0.000061087 -0.000084636 13 1 -0.000186889 0.000073249 0.000301847 14 1 -0.000152315 0.000094968 -0.000212963 15 8 0.002486541 0.000297634 0.000950369 16 16 0.002676168 0.000014626 0.004034215 17 8 -0.001202182 0.003950485 -0.000780645 18 1 0.000028946 -0.000139410 -0.000303848 19 1 -0.000162659 -0.000147919 0.000035432 ------------------------------------------------------------------- Cartesian Forces: Max 0.004034215 RMS 0.001151169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005778017 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.10414 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629799 -1.129343 -0.158446 2 6 0 -1.470037 -1.397113 0.571067 3 6 0 -0.514108 -0.387361 0.749718 4 6 0 -0.752612 0.900883 0.226345 5 6 0 -1.941291 1.174796 -0.458487 6 6 0 -2.869081 0.152694 -0.668453 7 1 0 0.958432 -1.711593 1.638570 8 1 0 -3.349895 -1.926584 -0.340060 9 1 0 -1.290652 -2.395483 0.964975 10 6 0 0.829308 -0.665923 1.315089 11 6 0 0.372224 1.886352 0.278403 12 1 0 -2.126526 2.171112 -0.856831 13 1 0 -3.774058 0.348930 -1.240501 14 1 0 0.641000 2.180209 1.311059 15 8 0 1.549783 1.315864 -0.327011 16 16 0 1.999345 -0.287085 -0.072454 17 8 0 1.670812 -1.233354 -1.130328 18 1 0 0.196095 2.797838 -0.325459 19 1 0 1.074020 -0.036456 2.185853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396043 0.000000 3 C 2.418977 1.401898 0.000000 4 C 2.791723 2.431937 1.410807 0.000000 5 C 2.423452 2.810120 2.436584 1.398922 0.000000 6 C 1.400350 2.428093 2.801565 2.416588 1.396271 7 H 4.055081 2.671315 2.170719 3.427402 4.597530 8 H 1.089549 2.155078 3.405660 3.880885 3.408335 9 H 2.158355 1.088156 2.163772 3.420686 3.898264 10 C 3.788335 2.524915 1.483916 2.478450 3.769621 11 C 4.277545 3.776336 2.485455 1.496366 2.530152 12 H 3.410869 3.898987 3.424424 2.162035 1.088870 13 H 2.159968 3.411592 3.889778 3.403737 2.156996 14 H 4.879622 4.219159 2.870853 2.180696 3.287914 15 O 4.845241 4.157656 2.884435 2.404045 3.496396 16 S 4.705929 3.699040 2.646406 3.012278 4.220750 17 O 4.410287 3.575821 3.004023 3.502644 4.392931 18 H 4.841107 4.601887 3.435969 2.191567 2.687077 19 H 4.517567 3.306229 2.169739 2.838109 4.189483 6 7 8 9 10 6 C 0.000000 7 H 4.842291 0.000000 8 H 2.159264 4.745828 0.000000 9 H 3.413609 2.445367 2.482632 0.000000 10 C 4.275822 1.102152 4.668461 2.758295 0.000000 11 C 3.795809 3.890874 5.364247 4.644420 2.792445 12 H 2.158909 5.551522 4.307529 4.987128 4.637129 13 H 1.088453 5.910268 2.483682 4.308506 5.362084 14 H 4.511093 3.918437 5.959798 4.978756 2.852358 15 O 4.582129 3.657691 5.875414 4.848855 2.672650 16 S 4.924449 2.457708 5.601245 4.042979 1.854125 17 O 4.769181 2.898792 5.129581 3.809345 2.647673 18 H 4.063218 4.977302 5.907150 5.553937 3.884584 19 H 4.871436 1.766058 5.433586 3.556294 1.101972 11 12 13 14 15 11 C 0.000000 12 H 2.759275 0.000000 13 H 4.675723 2.486345 0.000000 14 H 1.106785 3.515542 5.418190 0.000000 15 O 1.441745 3.811484 5.487505 2.063069 0.000000 16 S 2.737600 4.866292 5.924613 3.137954 1.684148 17 O 3.661068 5.107345 5.671188 4.321262 2.675534 18 H 1.107464 2.463678 4.753584 1.804881 2.007167 19 H 2.797870 4.937083 5.949142 2.422061 2.893028 16 17 18 19 16 S 0.000000 17 O 1.456865 0.000000 18 H 3.582244 4.367277 0.000000 19 H 2.453364 3.575721 3.887244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331161 0.8510398 0.7031959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3482398515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727318131998E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001520523 0.000161446 0.001449087 2 6 -0.000554166 -0.000360707 -0.000325990 3 6 0.000047799 -0.000785077 -0.001345515 4 6 0.000471985 -0.000904790 -0.001907697 5 6 -0.000156397 -0.000579182 -0.000652362 6 6 -0.001401742 0.000198200 0.001466988 7 1 -0.000039775 -0.000073182 -0.000060003 8 1 -0.000181660 0.000067649 0.000250035 9 1 -0.000045727 -0.000034198 -0.000039248 10 6 -0.000332122 -0.000739057 -0.000297224 11 6 0.000164669 -0.000403844 -0.001962443 12 1 0.000005992 -0.000060778 -0.000089013 13 1 -0.000164929 0.000063792 0.000273784 14 1 -0.000156147 0.000091535 -0.000205067 15 8 0.002317468 0.000269858 0.001272183 16 16 0.002316558 -0.000130445 0.003297741 17 8 -0.000667051 0.003467771 -0.000860769 18 1 0.000034536 -0.000139314 -0.000280875 19 1 -0.000138768 -0.000109678 0.000016386 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467771 RMS 0.001015581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006840297 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.36973 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638872 -1.128303 -0.149781 2 6 0 -1.473346 -1.399160 0.569588 3 6 0 -0.513931 -0.391719 0.741938 4 6 0 -0.749928 0.895632 0.215184 5 6 0 -1.942187 1.171614 -0.462463 6 6 0 -2.877429 0.153646 -0.659908 7 1 0 0.955520 -1.716635 1.634687 8 1 0 -3.364001 -1.922872 -0.322752 9 1 0 -1.293988 -2.397772 0.962888 10 6 0 0.827264 -0.670150 1.313096 11 6 0 0.372822 1.883993 0.266896 12 1 0 -2.126092 2.167155 -0.863443 13 1 0 -3.787483 0.353210 -1.222669 14 1 0 0.629982 2.187922 1.299829 15 8 0 1.560264 1.316946 -0.320663 16 16 0 2.004385 -0.287373 -0.065437 17 8 0 1.668684 -1.218637 -1.134691 18 1 0 0.197710 2.789663 -0.346294 19 1 0 1.064969 -0.042903 2.187515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396175 0.000000 3 C 2.419317 1.401828 0.000000 4 C 2.792423 2.432079 1.410828 0.000000 5 C 2.423377 2.809594 2.436084 1.398876 0.000000 6 C 1.400190 2.427821 2.801556 2.417145 1.396395 7 H 4.055874 2.671071 2.170643 3.427460 4.597470 8 H 1.089527 2.155254 3.406008 3.881587 3.408360 9 H 2.158309 1.088155 2.163690 3.420756 3.897730 10 C 3.789989 2.525286 1.484099 2.478835 3.770221 11 C 4.279936 3.778764 2.488144 1.496696 2.529569 12 H 3.410616 3.898495 3.424054 2.161952 1.088903 13 H 2.159925 3.411483 3.889825 3.404171 2.157038 14 H 4.876897 4.221895 2.876513 2.179592 3.279422 15 O 4.862221 4.168042 2.889799 2.408656 3.508332 16 S 4.719546 3.705933 2.646631 3.010729 4.226311 17 O 4.419643 3.579038 2.994885 3.484534 4.382189 18 H 4.841000 4.601903 3.436841 2.191034 2.685282 19 H 4.512148 3.301540 2.168938 2.839857 4.188129 6 7 8 9 10 6 C 0.000000 7 H 4.842996 0.000000 8 H 2.159248 4.746827 0.000000 9 H 3.413281 2.444493 2.482610 0.000000 10 C 4.277398 1.102270 4.670333 2.758085 0.000000 11 C 3.796999 3.895499 5.366913 4.647168 2.797267 12 H 2.158739 5.551650 4.307330 4.986626 4.637881 13 H 1.088451 5.911415 2.483896 4.308373 5.364071 14 H 4.503418 3.932387 5.956786 4.984353 2.864904 15 O 4.600160 3.659470 5.894473 4.857302 2.674885 16 S 4.937611 2.456283 5.617885 4.048518 1.852697 17 O 4.772391 2.902768 5.146174 3.816755 2.645843 18 H 4.062440 4.980490 5.907142 5.554152 3.888473 19 H 4.867129 1.766062 5.426923 3.551027 1.102067 11 12 13 14 15 11 C 0.000000 12 H 2.757249 0.000000 13 H 4.676563 2.485892 0.000000 14 H 1.107003 3.503729 5.407695 0.000000 15 O 1.441105 3.821870 5.508248 2.061557 0.000000 16 S 2.736288 4.870561 5.940982 3.143250 1.684109 17 O 3.642803 5.092886 5.678749 4.313981 2.665254 18 H 1.107657 2.460694 4.752484 1.805179 2.006516 19 H 2.807271 4.937162 5.944119 2.440037 2.895767 16 17 18 19 16 S 0.000000 17 O 1.457138 0.000000 18 H 3.579261 4.341866 0.000000 19 H 2.453174 3.575455 3.898173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413434 0.8483732 0.7013625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3140564781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732370299356E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001395676 0.000163656 0.001380995 2 6 -0.000560061 -0.000272501 -0.000193558 3 6 -0.000006264 -0.000664641 -0.001186893 4 6 0.000371627 -0.000791632 -0.001730041 5 6 -0.000183421 -0.000537200 -0.000641012 6 6 -0.001264890 0.000174299 0.001309821 7 1 -0.000038000 -0.000060285 -0.000050332 8 1 -0.000162162 0.000064967 0.000235823 9 1 -0.000047414 -0.000024309 -0.000020573 10 6 -0.000320146 -0.000627520 -0.000334775 11 6 0.000105306 -0.000345976 -0.001764535 12 1 0.000001896 -0.000058943 -0.000089166 13 1 -0.000143617 0.000054999 0.000244044 14 1 -0.000157473 0.000087969 -0.000199907 15 8 0.002117149 0.000260140 0.001508505 16 16 0.002003753 -0.000213718 0.002676011 17 8 -0.000241588 0.003015496 -0.000888912 18 1 0.000038648 -0.000138640 -0.000257922 19 1 -0.000117667 -0.000086161 0.000002428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015496 RMS 0.000900381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008192079 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.63532 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648113 -1.127125 -0.140622 2 6 0 -1.477055 -1.400876 0.568800 3 6 0 -0.514026 -0.395802 0.734306 4 6 0 -0.747575 0.890522 0.203958 5 6 0 -1.943305 1.168376 -0.466762 6 6 0 -2.885777 0.154545 -0.651487 7 1 0 0.952436 -1.721360 1.630841 8 1 0 -3.378223 -1.918995 -0.304653 9 1 0 -1.297861 -2.399545 0.962024 10 6 0 0.825115 -0.674242 1.310640 11 6 0 0.373066 1.881754 0.255400 12 1 0 -2.125877 2.163000 -0.870704 13 1 0 -3.800655 0.357259 -1.205219 14 1 0 0.617763 2.196403 1.288395 15 8 0 1.570894 1.318090 -0.312648 16 16 0 2.009239 -0.287847 -0.059111 17 8 0 1.668247 -1.204482 -1.139557 18 1 0 0.199571 2.781063 -0.367857 19 1 0 1.056435 -0.048756 2.188194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396279 0.000000 3 C 2.419641 1.401782 0.000000 4 C 2.793149 2.432233 1.410831 0.000000 5 C 2.423314 2.809063 2.435581 1.398870 0.000000 6 C 1.400052 2.427536 2.801519 2.417717 1.396506 7 H 4.056495 2.670781 2.170573 3.427530 4.597372 8 H 1.089507 2.155413 3.406344 3.882316 3.408391 9 H 2.158255 1.088153 2.163617 3.420822 3.897190 10 C 3.791382 2.525532 1.484246 2.479231 3.770749 11 C 4.282255 3.781114 2.490691 1.497005 2.529031 12 H 3.410378 3.897994 3.423681 2.161900 1.088935 13 H 2.159888 3.411349 3.889832 3.404622 2.157077 14 H 4.873795 4.224511 2.882271 2.178411 3.270548 15 O 4.879415 4.178483 2.894897 2.413502 3.520761 16 S 4.733071 3.713133 2.647268 3.009615 4.231946 17 O 4.431120 3.584687 2.987916 3.468468 4.373376 18 H 4.840958 4.601849 3.437507 2.190480 2.683740 19 H 4.506655 3.296853 2.168081 2.841459 4.186722 6 7 8 9 10 6 C 0.000000 7 H 4.843544 0.000000 8 H 2.159251 4.747610 0.000000 9 H 3.412957 2.443581 2.482601 0.000000 10 C 4.278732 1.102359 4.671898 2.757758 0.000000 11 C 3.798125 3.899991 5.369499 4.649821 2.801962 12 H 2.158563 5.551755 4.307142 4.986113 4.638594 13 H 1.088446 5.912341 2.484110 4.308236 5.365752 14 H 4.495232 3.946915 5.953336 4.989877 2.878210 15 O 4.618502 3.660313 5.913758 4.865732 2.675937 16 S 4.950535 2.455143 5.634330 4.054491 1.851397 17 O 4.777479 2.907688 5.164732 3.826567 2.644899 18 H 4.061824 4.983313 5.907212 5.554240 3.892016 19 H 4.862731 1.766087 5.420173 3.545760 1.102199 11 12 13 14 15 11 C 0.000000 12 H 2.755345 0.000000 13 H 4.677333 2.485455 0.000000 14 H 1.107230 3.491472 5.396571 0.000000 15 O 1.440551 3.832938 5.529324 2.059910 0.000000 16 S 2.735534 4.874886 5.956895 3.150155 1.683883 17 O 3.626051 5.080118 5.687903 4.308652 2.656431 18 H 1.107839 2.458163 4.751612 1.805514 2.005957 19 H 2.815946 4.937188 5.938975 2.458213 2.896057 16 17 18 19 16 S 0.000000 17 O 1.457346 0.000000 18 H 3.576091 4.317070 0.000000 19 H 2.452627 3.575464 3.908386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493320 0.8455178 0.6993977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2650053599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736919306285E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001277933 0.000168793 0.001311721 2 6 -0.000560364 -0.000194818 -0.000075717 3 6 -0.000044208 -0.000565989 -0.001050076 4 6 0.000292784 -0.000694161 -0.001562251 5 6 -0.000197349 -0.000495213 -0.000620199 6 6 -0.001128895 0.000154025 0.001156257 7 1 -0.000036052 -0.000052837 -0.000047676 8 1 -0.000144483 0.000063366 0.000222093 9 1 -0.000049039 -0.000015426 -0.000003449 10 6 -0.000300468 -0.000559812 -0.000372232 11 6 0.000058355 -0.000291854 -0.001587618 12 1 -0.000001108 -0.000056384 -0.000087070 13 1 -0.000123975 0.000047380 0.000214298 14 1 -0.000155636 0.000083472 -0.000196574 15 8 0.001900866 0.000257250 0.001661188 16 16 0.001740389 -0.000244315 0.002158576 17 8 0.000084630 0.002607272 -0.000879090 18 1 0.000041732 -0.000137805 -0.000235023 19 1 -0.000099248 -0.000072944 -0.000007160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607272 RMS 0.000802538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009804569 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 6.90094 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.657472 -1.125778 -0.131017 2 6 0 -1.481162 -1.402243 0.568743 3 6 0 -0.514352 -0.399639 0.726844 4 6 0 -0.745521 0.885550 0.192760 5 6 0 -1.944586 1.165107 -0.471334 6 6 0 -2.894019 0.155405 -0.643305 7 1 0 0.949211 -1.726064 1.626628 8 1 0 -3.392515 -1.914904 -0.285844 9 1 0 -1.302322 -2.400774 0.962480 10 6 0 0.822911 -0.678368 1.307677 11 6 0 0.372970 1.879646 0.243952 12 1 0 -2.125824 2.158695 -0.878496 13 1 0 -3.813400 0.361076 -1.188412 14 1 0 0.604522 2.205594 1.276722 15 8 0 1.581478 1.319313 -0.303167 16 16 0 2.013920 -0.288415 -0.053454 17 8 0 1.669372 -1.190967 -1.144785 18 1 0 0.201636 2.772076 -0.390005 19 1 0 1.048460 -0.054487 2.188072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396353 0.000000 3 C 2.419951 1.401760 0.000000 4 C 2.793891 2.432391 1.410813 0.000000 5 C 2.423257 2.808524 2.435083 1.398904 0.000000 6 C 1.399936 2.427239 2.801463 2.418297 1.396601 7 H 4.056824 2.670336 2.170491 3.427626 4.597214 8 H 1.089486 2.155553 3.406668 3.883063 3.408426 9 H 2.158189 1.088153 2.163553 3.420880 3.896644 10 C 3.792503 2.525623 1.484362 2.479689 3.771250 11 C 4.284478 3.783397 2.493124 1.497288 2.528491 12 H 3.410152 3.897482 3.423307 2.161880 1.088965 13 H 2.159858 3.411190 3.889809 3.405083 2.157112 14 H 4.870356 4.227032 2.888163 2.177179 3.261329 15 O 4.896611 4.188897 2.899693 2.418474 3.533439 16 S 4.746483 3.720665 2.648282 3.008875 4.237585 17 O 4.444497 3.592587 2.982925 3.454367 4.366385 18 H 4.840954 4.601732 3.437988 2.189909 2.682393 19 H 4.501085 3.292060 2.167187 2.843115 4.185472 6 7 8 9 10 6 C 0.000000 7 H 4.843856 0.000000 8 H 2.159272 4.748031 0.000000 9 H 3.412637 2.442484 2.482597 0.000000 10 C 4.279846 1.102428 4.673130 2.757255 0.000000 11 C 3.799138 3.904484 5.371980 4.652406 2.806670 12 H 2.158382 5.551832 4.306966 4.985590 4.639323 13 H 1.088441 5.912958 2.484322 4.308093 5.367149 14 H 4.486599 3.962218 5.949489 4.995340 2.892384 15 O 4.636858 3.660354 5.933049 4.874137 2.675999 16 S 4.963141 2.454204 5.650576 4.060991 1.850201 17 O 4.784217 2.913021 5.185032 3.838641 2.644583 18 H 4.061306 4.985874 5.907330 5.554230 3.895340 19 H 4.858384 1.766137 5.413286 3.540242 1.102359 11 12 13 14 15 11 C 0.000000 12 H 2.753493 0.000000 13 H 4.677971 2.485035 0.000000 14 H 1.107462 3.478786 5.384902 0.000000 15 O 1.440072 3.844432 5.550369 2.058151 0.000000 16 S 2.735262 4.879193 5.972238 3.158457 1.683493 17 O 3.610805 5.068989 5.698379 4.305139 2.649066 18 H 1.108010 2.455998 4.750883 1.805879 2.005499 19 H 2.824316 4.937418 5.933887 2.477015 2.894426 16 17 18 19 16 S 0.000000 17 O 1.457504 0.000000 18 H 3.572708 4.292977 0.000000 19 H 2.451789 3.575619 3.918296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570419 0.8425206 0.6973277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2027923696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741030567586E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001168428 0.000175534 0.001239576 2 6 -0.000555650 -0.000129206 0.000023841 3 6 -0.000071267 -0.000487016 -0.000928131 4 6 0.000231800 -0.000612104 -0.001403061 5 6 -0.000199314 -0.000455349 -0.000593325 6 6 -0.000999019 0.000137996 0.001011364 7 1 -0.000033708 -0.000048862 -0.000048921 8 1 -0.000128533 0.000062494 0.000208351 9 1 -0.000050314 -0.000007795 0.000011028 10 6 -0.000276523 -0.000519851 -0.000402730 11 6 0.000024543 -0.000245909 -0.001429509 12 1 -0.000002717 -0.000053560 -0.000083754 13 1 -0.000106404 0.000041095 0.000185848 14 1 -0.000150673 0.000077805 -0.000194071 15 8 0.001679314 0.000254657 0.001737132 16 16 0.001521000 -0.000237317 0.001736253 17 8 0.000325349 0.002250494 -0.000844307 18 1 0.000043965 -0.000136756 -0.000212332 19 1 -0.000083419 -0.000066350 -0.000013253 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250494 RMS 0.000718865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011638883 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.16659 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.666910 -1.124235 -0.121026 2 6 0 -1.485659 -1.403265 0.569421 3 6 0 -0.514878 -0.403276 0.719582 4 6 0 -0.743725 0.880693 0.181679 5 6 0 -1.945965 1.161817 -0.476137 6 6 0 -2.902078 0.156244 -0.635443 7 1 0 0.945894 -1.730971 1.621767 8 1 0 -3.406842 -1.910552 -0.266430 9 1 0 -1.307397 -2.401465 0.964260 10 6 0 0.820696 -0.682659 1.304207 11 6 0 0.372570 1.877655 0.232573 12 1 0 -2.125841 2.154270 -0.886738 13 1 0 -3.825599 0.364688 -1.172425 14 1 0 0.590479 2.215391 1.264774 15 8 0 1.591850 1.320611 -0.292469 16 16 0 2.018451 -0.288996 -0.048409 17 8 0 1.671900 -1.178092 -1.150258 18 1 0 0.203871 2.762725 -0.412589 19 1 0 1.041050 -0.060462 2.187328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420257 1.401764 0.000000 4 C 2.794638 2.432544 1.410774 0.000000 5 C 2.423199 2.807973 2.434598 1.398976 0.000000 6 C 1.399841 2.426934 2.801406 2.418884 1.396677 7 H 4.056822 2.669695 2.170384 3.427747 4.596985 8 H 1.089466 2.155674 3.406986 3.883817 3.408458 9 H 2.158111 1.088155 2.163496 3.420924 3.896087 10 C 3.793372 2.525560 1.484453 2.480232 3.771754 11 C 4.286585 3.785620 2.495473 1.497545 2.527904 12 H 3.409935 3.896958 3.422938 2.161888 1.088996 13 H 2.159836 3.411012 3.889773 3.405556 2.157141 14 H 4.866634 4.229484 2.894212 2.175917 3.251821 15 O 4.913623 4.199215 2.904192 2.423480 3.546136 16 S 4.759780 3.728551 2.649647 3.008443 4.243159 17 O 4.459539 3.602523 2.979705 3.442077 4.361027 18 H 4.840955 4.601557 3.438309 2.189324 2.681183 19 H 4.495451 3.287096 2.166267 2.844964 4.184527 6 7 8 9 10 6 C 0.000000 7 H 4.843910 0.000000 8 H 2.159306 4.748035 0.000000 9 H 3.412321 2.441146 2.482592 0.000000 10 C 4.280776 1.102487 4.674045 2.756563 0.000000 11 C 3.800004 3.909059 5.374334 4.654947 2.811480 12 H 2.158193 5.551869 4.306799 4.985055 4.640095 13 H 1.088435 5.913243 2.484532 4.307943 5.368305 14 H 4.477596 3.978384 5.945298 5.000760 2.907447 15 O 4.654972 3.659742 5.952143 4.882504 2.675283 16 S 4.975385 2.453398 5.666637 4.068082 1.849097 17 O 4.792365 2.918370 5.206848 3.852796 2.644693 18 H 4.060828 4.988237 5.907464 5.554144 3.898529 19 H 4.854200 1.766215 5.406246 3.534316 1.102537 11 12 13 14 15 11 C 0.000000 12 H 2.751624 0.000000 13 H 4.678431 2.484633 0.000000 14 H 1.107695 3.465708 5.372783 0.000000 15 O 1.439656 3.856082 5.571074 2.056303 0.000000 16 S 2.735370 4.883390 5.986956 3.167887 1.682969 17 O 3.596953 5.059340 5.709918 4.303206 2.643053 18 H 1.108171 2.454097 4.750218 1.806263 2.005145 19 H 2.832707 4.938028 5.928994 2.496724 2.891390 16 17 18 19 16 S 0.000000 17 O 1.457622 0.000000 18 H 3.569079 4.269580 0.000000 19 H 2.450727 3.575829 3.928209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644622 0.8394211 0.6951802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1293996735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744756028118E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001066721 0.000182748 0.001164298 2 6 -0.000545621 -0.000075710 0.000103965 3 6 -0.000090414 -0.000424777 -0.000817880 4 6 0.000185244 -0.000543654 -0.001252941 5 6 -0.000191805 -0.000418246 -0.000562331 6 6 -0.000878004 0.000125865 0.000878340 7 1 -0.000031011 -0.000046813 -0.000051803 8 1 -0.000114113 0.000062044 0.000194446 9 1 -0.000051025 -0.000001441 0.000022471 10 6 -0.000250849 -0.000495846 -0.000422785 11 6 0.000002606 -0.000209200 -0.001287872 12 1 -0.000003093 -0.000050688 -0.000079721 13 1 -0.000090930 0.000036057 0.000159577 14 1 -0.000143030 0.000071052 -0.000191571 15 8 0.001460736 0.000248891 0.001747207 16 16 0.001337329 -0.000207961 0.001398213 17 8 0.000495281 0.001946624 -0.000794777 18 1 0.000045446 -0.000135291 -0.000190097 19 1 -0.000070024 -0.000063653 -0.000016739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946624 RMS 0.000646332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013647820 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.43226 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676397 -1.122476 -0.110712 2 6 0 -1.490527 -1.403961 0.570804 3 6 0 -0.515579 -0.406763 0.712549 4 6 0 -0.742147 0.875921 0.170787 5 6 0 -1.947375 1.158511 -0.481130 6 6 0 -2.909903 0.157088 -0.627945 7 1 0 0.942532 -1.736236 1.616087 8 1 0 -3.421178 -1.905899 -0.246521 9 1 0 -1.313085 -2.401654 0.967304 10 6 0 0.818497 -0.687204 1.300261 11 6 0 0.371917 1.875745 0.221274 12 1 0 -2.125834 2.149743 -0.895363 13 1 0 -3.837188 0.368140 -1.157357 14 1 0 0.575858 2.225674 1.252515 15 8 0 1.601871 1.321963 -0.280819 16 16 0 2.022855 -0.289529 -0.043901 17 8 0 1.675664 -1.165799 -1.155894 18 1 0 0.206254 2.753024 -0.435473 19 1 0 1.034180 -0.066942 2.186129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420566 1.401791 0.000000 4 C 2.795381 2.432683 1.410715 0.000000 5 C 2.423135 2.807408 2.434131 1.399081 0.000000 6 C 1.399764 2.426624 2.801364 2.419475 1.396733 7 H 4.056499 2.668857 2.170246 3.427886 4.596678 8 H 1.089446 2.155777 3.407305 3.884568 3.408481 9 H 2.158017 1.088158 2.163448 3.420951 3.895518 10 C 3.794021 2.525359 1.484524 2.480863 3.772276 11 C 4.288562 3.787789 2.497768 1.497778 2.527234 12 H 3.409724 3.896419 3.422576 2.161918 1.089026 13 H 2.159823 3.410822 3.889744 3.406037 2.157165 14 H 4.862680 4.231893 2.900434 2.174650 3.242077 15 O 4.930294 4.209376 2.908413 2.428440 3.558650 16 S 4.772969 3.736799 2.651340 3.008255 4.248613 17 O 4.476016 3.614273 2.978047 3.431401 4.357079 18 H 4.840934 4.601324 3.438496 2.188728 2.680051 19 H 4.489767 3.281926 2.165333 2.847091 4.183978 6 7 8 9 10 6 C 0.000000 7 H 4.843719 0.000000 8 H 2.159352 4.747637 0.000000 9 H 3.412009 2.439571 2.482579 0.000000 10 C 4.281562 1.102542 4.674676 2.755692 0.000000 11 C 3.800697 3.913760 5.376545 4.657461 2.816444 12 H 2.157997 5.551855 4.306640 4.984507 4.640918 13 H 1.088429 5.913216 2.484741 4.307789 5.369268 14 H 4.468300 3.995418 5.940816 5.006157 2.923356 15 O 4.672636 3.658629 5.970869 4.890818 2.673993 16 S 4.987250 2.452676 5.682534 4.075794 1.848078 17 O 4.801685 2.923484 5.229962 3.868840 2.645087 18 H 4.060340 4.990437 5.907582 5.553997 3.901639 19 H 4.850257 1.766321 5.399052 3.527898 1.102727 11 12 13 14 15 11 C 0.000000 12 H 2.749676 0.000000 13 H 4.678682 2.484247 0.000000 14 H 1.107926 3.452287 5.360307 0.000000 15 O 1.439290 3.867644 5.591195 2.054388 0.000000 16 S 2.735750 4.887398 6.001034 3.178166 1.682339 17 O 3.584319 5.050949 5.722282 4.302568 2.638212 18 H 1.108322 2.452362 4.749548 1.806657 2.004894 19 H 2.841352 4.939127 5.924392 2.517495 2.887415 16 17 18 19 16 S 0.000000 17 O 1.457710 0.000000 18 H 3.565179 4.246805 0.000000 19 H 2.449501 3.576046 3.938333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716041 0.8362522 0.6929816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0469051251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748136102592E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000971686 0.000189248 0.001086382 2 6 -0.000530037 -0.000033367 0.000165101 3 6 -0.000103462 -0.000375681 -0.000717849 4 6 0.000149919 -0.000486277 -0.001112645 5 6 -0.000178017 -0.000383854 -0.000528353 6 6 -0.000767078 0.000116852 0.000758769 7 1 -0.000028125 -0.000045560 -0.000054881 8 1 -0.000100962 0.000061743 0.000180388 9 1 -0.000051017 0.000003718 0.000030905 10 6 -0.000225222 -0.000479596 -0.000431473 11 6 -0.000009584 -0.000180911 -0.001160511 12 1 -0.000002604 -0.000047866 -0.000075202 13 1 -0.000077408 0.000032043 0.000135970 14 1 -0.000133355 0.000063484 -0.000188548 15 8 0.001251579 0.000238755 0.001704607 16 16 0.001181294 -0.000168745 0.001131963 17 8 0.000608319 0.001692235 -0.000737604 18 1 0.000046277 -0.000133245 -0.000168596 19 1 -0.000058829 -0.000062977 -0.000018423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704607 RMS 0.000582360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015795132 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.69795 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685910 -1.120488 -0.100133 2 6 0 -1.495739 -1.404359 0.572846 3 6 0 -0.516433 -0.410149 0.705767 4 6 0 -0.740747 0.871204 0.160135 5 6 0 -1.948765 1.155194 -0.486277 6 6 0 -2.917465 0.157957 -0.620829 7 1 0 0.939165 -1.741955 1.609510 8 1 0 -3.435501 -1.900915 -0.226222 9 1 0 -1.319362 -2.401383 0.971512 10 6 0 0.816333 -0.692063 1.295885 11 6 0 0.371063 1.873879 0.210049 12 1 0 -2.125723 2.145129 -0.904316 13 1 0 -3.848144 0.371481 -1.143237 14 1 0 0.560864 2.236323 1.239909 15 8 0 1.611441 1.323342 -0.268471 16 16 0 2.027151 -0.289978 -0.039838 17 8 0 1.680504 -1.153992 -1.161635 18 1 0 0.208769 2.742977 -0.458551 19 1 0 1.027806 -0.074095 2.184614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420885 1.401842 0.000000 4 C 2.796110 2.432803 1.410637 0.000000 5 C 2.423059 2.806828 2.433689 1.399216 0.000000 6 C 1.399701 2.426313 2.801349 2.420067 1.396769 7 H 4.055893 2.667846 2.170075 3.428030 4.596296 8 H 1.089427 2.155866 3.407630 3.885307 3.408491 9 H 2.157908 1.088164 2.163407 3.420958 3.894937 10 C 3.794486 2.525040 1.484581 2.481578 3.772827 11 C 4.290400 3.789910 2.500034 1.497989 2.526456 12 H 3.409513 3.895864 3.422226 2.161967 1.089056 13 H 2.159821 3.410624 3.889738 3.406525 2.157184 14 H 4.858542 4.234283 2.906835 2.173397 3.232150 15 O 4.946501 4.219329 2.912385 2.433295 3.570824 16 S 4.786056 3.745395 2.653336 3.008255 4.253909 17 O 4.493716 3.627620 2.977756 3.422127 4.354313 18 H 4.840867 4.601035 3.438570 2.188124 2.678951 19 H 4.484048 3.276534 2.164392 2.849542 4.183872 6 7 8 9 10 6 C 0.000000 7 H 4.843312 0.000000 8 H 2.159405 4.746882 0.000000 9 H 3.411701 2.437793 2.482555 0.000000 10 C 4.282239 1.102598 4.675065 2.754667 0.000000 11 C 3.801205 3.918608 5.378600 4.659961 2.821589 12 H 2.157794 5.551782 4.306484 4.983947 4.641793 13 H 1.088424 5.912914 2.484949 4.307630 5.370083 14 H 4.458780 4.013279 5.936094 5.011547 2.940041 15 O 4.689698 3.657159 5.989094 4.899056 2.672314 16 S 4.998742 2.451999 5.698283 4.084117 1.847136 17 O 4.811965 2.928230 5.254180 3.886579 2.645671 18 H 4.059803 4.992491 5.907658 5.553801 3.904699 19 H 4.846599 1.766454 5.391708 3.520950 1.102925 11 12 13 14 15 11 C 0.000000 12 H 2.747604 0.000000 13 H 4.678706 2.483877 0.000000 14 H 1.108152 3.438571 5.347558 0.000000 15 O 1.438962 3.878922 5.610555 2.052427 0.000000 16 S 2.736302 4.891159 6.014492 3.189035 1.681633 17 O 3.572696 5.043588 5.735273 4.302934 2.634331 18 H 1.108465 2.450711 4.748825 1.807051 2.004740 19 H 2.850407 4.940769 5.920137 2.539396 2.882896 16 17 18 19 16 S 0.000000 17 O 1.457777 0.000000 18 H 3.560990 4.224536 0.000000 19 H 2.448159 3.576252 3.948802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784919 0.8330407 0.6907550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9572972674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751202215627E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000882196 0.000194034 0.001006561 2 6 -0.000508846 -0.000000694 0.000208681 3 6 -0.000111686 -0.000336266 -0.000627263 4 6 0.000122969 -0.000437261 -0.000982776 5 6 -0.000160985 -0.000351807 -0.000492034 6 6 -0.000666643 0.000109933 0.000653046 7 1 -0.000025231 -0.000044347 -0.000057352 8 1 -0.000088835 0.000061351 0.000166248 9 1 -0.000050201 0.000007814 0.000036578 10 6 -0.000200733 -0.000465701 -0.000429549 11 6 -0.000014346 -0.000159350 -0.001045547 12 1 -0.000001661 -0.000045118 -0.000070301 13 1 -0.000065639 0.000028798 0.000115205 14 1 -0.000122339 0.000055434 -0.000184792 15 8 0.001056614 0.000224563 0.001623141 16 16 0.001046187 -0.000128459 0.000924332 17 8 0.000676539 0.001480752 -0.000677152 18 1 0.000046572 -0.000130577 -0.000148064 19 1 -0.000049541 -0.000063100 -0.000018963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623141 RMS 0.000524961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018070694 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.96366 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695425 -1.118265 -0.089343 2 6 0 -1.501261 -1.404487 0.575485 3 6 0 -0.517422 -0.413474 0.699246 4 6 0 -0.739493 0.866516 0.149753 5 6 0 -1.950098 1.151866 -0.491542 6 6 0 -2.924755 0.158871 -0.614087 7 1 0 0.935819 -1.748176 1.602016 8 1 0 -3.449788 -1.895584 -0.205633 9 1 0 -1.326185 -2.400702 0.976760 10 6 0 0.814213 -0.697264 1.291134 11 6 0 0.370057 1.872019 0.198883 12 1 0 -2.125455 2.140439 -0.913543 13 1 0 -3.858476 0.374753 -1.130047 14 1 0 0.545670 2.247238 1.226922 15 8 0 1.620497 1.324718 -0.255645 16 16 0 2.031359 -0.290322 -0.036133 17 8 0 1.686276 -1.142562 -1.167445 18 1 0 0.211412 2.732583 -0.481748 19 1 0 1.021877 -0.082020 2.182895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421219 1.401914 0.000000 4 C 2.796818 2.432898 1.410543 0.000000 5 C 2.422968 2.806233 2.433274 1.399374 0.000000 6 C 1.399652 2.426006 2.801370 2.420657 1.396786 7 H 4.055048 2.666692 2.169870 3.428171 4.595840 8 H 1.089409 2.155941 3.407965 3.886026 3.408485 9 H 2.157785 1.088171 2.163374 3.420944 3.894344 10 C 3.794801 2.524625 1.484628 2.482370 3.773411 11 C 4.292092 3.791985 2.502291 1.498183 2.525554 12 H 3.409300 3.895295 3.421889 2.162029 1.089087 13 H 2.159828 3.410425 3.889763 3.407018 2.157198 14 H 4.854263 4.236672 2.913416 2.172172 3.222082 15 O 4.962158 4.229032 2.916132 2.438001 3.582551 16 S 4.799042 3.754309 2.655604 3.008396 4.259026 17 O 4.512449 3.642361 2.978656 3.414053 4.352523 18 H 4.840735 4.600689 3.438549 2.187515 2.677851 19 H 4.478304 3.270919 2.163450 2.852334 4.184223 6 7 8 9 10 6 C 0.000000 7 H 4.842724 0.000000 8 H 2.159463 4.745827 0.000000 9 H 3.411397 2.435856 2.482517 0.000000 10 C 4.282839 1.102657 4.675252 2.753512 0.000000 11 C 3.801523 3.923606 5.380491 4.662453 2.826924 12 H 2.157583 5.551645 4.306330 4.983376 4.642715 13 H 1.088419 5.912383 2.485156 4.307469 5.370788 14 H 4.449094 4.031904 5.931178 5.016948 2.957420 15 O 4.706059 3.655457 6.006717 4.907189 2.670399 16 S 5.009877 2.451342 5.713893 4.093013 1.846262 17 O 4.823021 2.932553 5.279326 3.905822 2.646393 18 H 4.059193 4.994401 5.907670 5.553563 3.907727 19 H 4.843246 1.766608 5.384224 3.513465 1.103127 11 12 13 14 15 11 C 0.000000 12 H 2.745382 0.000000 13 H 4.678499 2.483522 0.000000 14 H 1.108374 3.424603 5.334605 0.000000 15 O 1.438657 3.889780 5.629046 2.050438 0.000000 16 S 2.736947 4.894645 6.027365 3.200280 1.680877 17 O 3.561879 5.037048 5.748732 4.304035 2.631194 18 H 1.108602 2.449088 4.748015 1.807440 2.004677 19 H 2.859972 4.942970 5.916255 2.562440 2.878148 16 17 18 19 16 S 0.000000 17 O 1.457828 0.000000 18 H 3.556506 4.202637 0.000000 19 H 2.446739 3.576445 3.959693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851564 0.8298075 0.6885194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8623506094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753979329194E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000797232 0.000196224 0.000925713 2 6 -0.000482484 0.000023841 0.000236580 3 6 -0.000115942 -0.000303424 -0.000545664 4 6 0.000102164 -0.000394301 -0.000863527 5 6 -0.000143332 -0.000321717 -0.000453868 6 6 -0.000576539 0.000104336 0.000560734 7 1 -0.000022460 -0.000042726 -0.000058841 8 1 -0.000077539 0.000060677 0.000152120 9 1 -0.000048563 0.000010982 0.000039838 10 6 -0.000177944 -0.000450827 -0.000418649 11 6 -0.000013795 -0.000142610 -0.000941471 12 1 -0.000000615 -0.000042427 -0.000065065 13 1 -0.000055428 0.000026090 0.000097244 14 1 -0.000110621 0.000047218 -0.000180350 15 8 0.000878931 0.000207439 0.001515818 16 16 0.000926946 -0.000092374 0.000762685 17 8 0.000709843 0.001304241 -0.000615782 18 1 0.000046463 -0.000127376 -0.000128660 19 1 -0.000041851 -0.000063266 -0.000018857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515818 RMS 0.000472708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020503602 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.22938 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704919 -1.115811 -0.078394 2 6 0 -1.507050 -1.404374 0.578652 3 6 0 -0.518529 -0.416764 0.692986 4 6 0 -0.738357 0.861839 0.139657 5 6 0 -1.951355 1.148532 -0.496887 6 6 0 -2.931776 0.159843 -0.607695 7 1 0 0.932509 -1.754914 1.593629 8 1 0 -3.464011 -1.889905 -0.184843 9 1 0 -1.333491 -2.399655 0.982916 10 6 0 0.812138 -0.702818 1.286060 11 6 0 0.368942 1.870135 0.187753 12 1 0 -2.125008 2.135683 -0.922983 13 1 0 -3.868218 0.377993 -1.117729 14 1 0 0.530411 2.258348 1.213516 15 8 0 1.629004 1.326064 -0.242516 16 16 0 2.035489 -0.290559 -0.032705 17 8 0 1.692848 -1.131406 -1.173297 18 1 0 0.214182 2.721834 -0.505029 19 1 0 1.016339 -0.090759 2.181058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421569 1.402005 0.000000 4 C 2.797501 2.432966 1.410434 0.000000 5 C 2.422859 2.805623 2.432888 1.399552 0.000000 6 C 1.399614 2.425704 2.801430 2.421243 1.396785 7 H 4.054009 2.665427 2.169634 3.428297 4.595316 8 H 1.089391 2.156006 3.408312 3.886718 3.408460 9 H 2.157649 1.088180 2.163348 3.420908 3.893739 10 C 3.794995 2.524132 1.484668 2.483229 3.774029 11 C 4.293638 3.794016 2.504550 1.498361 2.524524 12 H 3.409083 3.894712 3.421567 2.162101 1.089119 13 H 2.159845 3.410227 3.889825 3.407514 2.157205 14 H 4.849881 4.239084 2.920181 2.170987 3.211905 15 O 4.977206 4.238448 2.919677 2.442532 3.593772 16 S 4.811922 3.763499 2.658112 3.008646 4.263962 17 O 4.532043 3.658304 2.980589 3.406997 4.351536 18 H 4.840526 4.600282 3.438445 2.186901 2.676733 19 H 4.472540 3.265085 2.162512 2.855472 4.185026 6 7 8 9 10 6 C 0.000000 7 H 4.841985 0.000000 8 H 2.159524 4.744530 0.000000 9 H 3.411098 2.433807 2.482463 0.000000 10 C 4.283385 1.102721 4.675273 2.752249 0.000000 11 C 3.801654 3.928749 5.382216 4.664940 2.832453 12 H 2.157366 5.551440 4.306175 4.982795 4.643682 13 H 1.088415 5.911660 2.485361 4.307305 5.371414 14 H 4.439287 4.051227 5.926113 5.022380 2.975422 15 O 4.721667 3.653622 6.023668 4.915184 2.668366 16 S 5.020677 2.450686 5.729359 4.102413 1.845450 17 O 4.834705 2.936453 5.305238 3.926377 2.647220 18 H 4.058496 4.996161 5.907602 5.553280 3.910728 19 H 4.840202 1.766780 5.376611 3.505459 1.103330 11 12 13 14 15 11 C 0.000000 12 H 2.742997 0.000000 13 H 4.678065 2.483180 0.000000 14 H 1.108590 3.410414 5.321501 0.000000 15 O 1.438367 3.900144 5.646617 2.048435 0.000000 16 S 2.737623 4.897854 6.039701 3.211737 1.680095 17 O 3.551680 5.031158 5.762536 4.305644 2.628609 18 H 1.108733 2.447461 4.747102 1.807821 2.004697 19 H 2.870103 4.945723 5.912750 2.586613 2.873405 16 17 18 19 16 S 0.000000 17 O 1.457867 0.000000 18 H 3.551726 4.180968 0.000000 19 H 2.445268 3.576634 3.971045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916291 0.8265699 0.6862890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7635761517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756488015166E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716312 0.000195483 0.000844539 2 6 -0.000451306 0.000041746 0.000250955 3 6 -0.000116988 -0.000275080 -0.000472618 4 6 0.000085618 -0.000355398 -0.000754939 5 6 -0.000126597 -0.000293122 -0.000414191 6 6 -0.000496401 0.000099158 0.000480989 7 1 -0.000019889 -0.000040480 -0.000059235 8 1 -0.000066947 0.000059580 0.000138111 9 1 -0.000046145 0.000013346 0.000041058 10 6 -0.000157023 -0.000433137 -0.000400684 11 6 -0.000009632 -0.000128941 -0.000847118 12 1 0.000000279 -0.000039759 -0.000059541 13 1 -0.000046592 0.000023742 0.000081918 14 1 -0.000098731 0.000039088 -0.000175450 15 8 0.000720031 0.000188808 0.001393881 16 16 0.000819973 -0.000062973 0.000635907 17 8 0.000716049 0.001154801 -0.000554674 18 1 0.000046088 -0.000123831 -0.000110452 19 1 -0.000035475 -0.000063030 -0.000018457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393881 RMS 0.000424629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023161339 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.49512 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714367 -1.113136 -0.067333 2 6 0 -1.513060 -1.404047 0.582275 3 6 0 -0.519737 -0.420039 0.686978 4 6 0 -0.737321 0.857163 0.129851 5 6 0 -1.952535 1.145198 -0.502273 6 6 0 -2.938542 0.160881 -0.601619 7 1 0 0.929239 -1.762154 1.584396 8 1 0 -3.478132 -1.883891 -0.163943 9 1 0 -1.341204 -2.398287 0.989840 10 6 0 0.810110 -0.708717 1.280710 11 6 0 0.367754 1.868205 0.176622 12 1 0 -2.124385 2.130878 -0.932568 13 1 0 -3.877415 0.381227 -1.106201 14 1 0 0.515182 2.269617 1.199644 15 8 0 1.636954 1.327357 -0.229214 16 16 0 2.039550 -0.290694 -0.029486 17 8 0 1.700104 -1.120437 -1.179169 18 1 0 0.217089 2.710712 -0.528397 19 1 0 1.011143 -0.100314 2.179163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421936 1.402115 0.000000 4 C 2.798155 2.433008 1.410311 0.000000 5 C 2.422733 2.805001 2.432529 1.399746 0.000000 6 C 1.399584 2.425407 2.801530 2.421823 1.396767 7 H 4.052814 2.664078 2.169369 3.428402 4.594726 8 H 1.089373 2.156061 3.408670 3.887381 3.408415 9 H 2.157500 1.088190 2.163331 3.420849 3.893124 10 C 3.795091 2.523572 1.484704 2.484149 3.774684 11 C 4.295041 3.796004 2.506823 1.498527 2.523366 12 H 3.408861 3.894118 3.421257 2.162182 1.089151 13 H 2.159872 3.410033 3.889926 3.408009 2.157208 14 H 4.845434 4.241546 2.927137 2.169850 3.201635 15 O 4.991614 4.247549 2.923032 2.446874 3.604466 16 S 4.824684 3.772909 2.660827 3.008983 4.268730 17 O 4.552339 3.675261 2.983413 3.400806 4.351214 18 H 4.840231 4.599810 3.438263 2.186284 2.675590 19 H 4.466764 3.259045 2.161581 2.858945 4.186262 6 7 8 9 10 6 C 0.000000 7 H 4.841121 0.000000 8 H 2.159586 4.743040 0.000000 9 H 3.410802 2.431681 2.482394 0.000000 10 C 4.283895 1.102790 4.675156 2.750892 0.000000 11 C 3.801605 3.934030 5.383776 4.667420 2.838171 12 H 2.157142 5.551164 4.306017 4.982204 4.644691 13 H 1.088411 5.910779 2.485565 4.307139 5.371984 14 H 4.429393 4.071198 5.920942 5.027874 2.993998 15 O 4.736508 3.651728 6.039907 4.923001 2.666297 16 S 5.031168 2.450020 5.744665 4.112234 1.844689 17 O 4.846894 2.939953 5.331761 3.948044 2.648133 18 H 4.057709 4.997758 5.907441 5.552945 3.913699 19 H 4.837456 1.766966 5.368881 3.496957 1.103533 11 12 13 14 15 11 C 0.000000 12 H 2.740448 0.000000 13 H 4.677413 2.482849 0.000000 14 H 1.108801 3.396011 5.308281 0.000000 15 O 1.438085 3.909990 5.663262 2.046427 0.000000 16 S 2.738289 4.900809 6.051551 3.223298 1.679305 17 O 3.541936 5.025791 5.776594 4.307582 2.626423 18 H 1.108861 2.445826 4.746085 1.808190 2.004794 19 H 2.880830 4.949002 5.909611 2.611897 2.868826 16 17 18 19 16 S 0.000000 17 O 1.457899 0.000000 18 H 3.546649 4.159393 0.000000 19 H 2.443766 3.576830 3.982872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979396 0.8233421 0.6840739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6622290476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758745942771E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000638980 0.000191483 0.000763939 2 6 -0.000416258 0.000054175 0.000253824 3 6 -0.000115271 -0.000249475 -0.000407706 4 6 0.000072209 -0.000319333 -0.000656616 5 6 -0.000111959 -0.000265770 -0.000373505 6 6 -0.000425507 0.000094136 0.000412628 7 1 -0.000017547 -0.000037549 -0.000058566 8 1 -0.000056993 0.000057977 0.000124326 9 1 -0.000043038 0.000015002 0.000040600 10 6 -0.000137930 -0.000411841 -0.000377480 11 6 -0.000003113 -0.000116934 -0.000761589 12 1 0.000000875 -0.000037076 -0.000053786 13 1 -0.000038967 0.000021632 0.000068990 14 1 -0.000087061 0.000031208 -0.000170430 15 8 0.000580067 0.000169991 0.001266301 16 16 0.000722810 -0.000040845 0.000534886 17 8 0.000701238 0.001025583 -0.000494416 18 1 0.000045586 -0.000120198 -0.000093413 19 1 -0.000030160 -0.000062166 -0.000017989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266301 RMS 0.000380074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026165635 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.76086 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723742 -1.110255 -0.056207 2 6 0 -1.519238 -1.403531 0.586275 3 6 0 -0.521028 -0.423306 0.681207 4 6 0 -0.736370 0.852486 0.120330 5 6 0 -1.953646 1.141873 -0.507656 6 6 0 -2.945072 0.161991 -0.595813 7 1 0 0.926009 -1.769864 1.574381 8 1 0 -3.492111 -1.877568 -0.143017 9 1 0 -1.349237 -2.396640 0.997388 10 6 0 0.808127 -0.714940 1.275126 11 6 0 0.366522 1.866215 0.165447 12 1 0 -2.123616 2.126040 -0.942221 13 1 0 -3.886127 0.384474 -1.095362 14 1 0 0.500043 2.281044 1.185246 15 8 0 1.644360 1.328580 -0.215822 16 16 0 2.043548 -0.290741 -0.026420 17 8 0 1.707937 -1.109591 -1.185038 18 1 0 0.220149 2.699187 -0.551896 19 1 0 1.006246 -0.110658 2.177249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422319 1.402240 0.000000 4 C 2.798780 2.433023 1.410177 0.000000 5 C 2.422589 2.804368 2.432196 1.399954 0.000000 6 C 1.399562 2.425117 2.801668 2.422397 1.396734 7 H 4.051492 2.662666 2.169077 3.428482 4.594073 8 H 1.089355 2.156109 3.409041 3.888014 3.408352 9 H 2.157340 1.088201 2.163319 3.420769 3.892499 10 C 3.795105 2.522955 1.484737 2.485126 3.775376 11 C 4.296306 3.797950 2.509115 1.498684 2.522086 12 H 3.408633 3.893513 3.420960 2.162268 1.089183 13 H 2.159906 3.409842 3.890063 3.408505 2.157205 14 H 4.840962 4.244097 2.934306 2.168765 3.191272 15 O 5.005368 4.256306 2.926204 2.451028 3.614647 16 S 4.837308 3.782478 2.663711 3.009393 4.273351 17 O 4.573188 3.693049 2.986996 3.395345 4.351452 18 H 4.839841 4.599260 3.438001 2.185663 2.674429 19 H 4.460979 3.252813 2.160661 2.862739 4.187901 6 7 8 9 10 6 C 0.000000 7 H 4.840153 0.000000 8 H 2.159648 4.741397 0.000000 9 H 3.410510 2.429509 2.482312 0.000000 10 C 4.284382 1.102866 4.674921 2.749450 0.000000 11 C 3.801388 3.939441 5.385175 4.669892 2.844076 12 H 2.156913 5.550817 4.305854 4.981605 4.645741 13 H 1.088407 5.909767 2.485767 4.306972 5.372517 14 H 4.419431 4.091788 5.915711 5.033474 3.013124 15 O 4.750600 3.649823 6.055412 4.930595 2.664242 16 S 5.041379 2.449338 5.759786 4.122376 1.843971 17 O 4.859486 2.943087 5.358740 3.970616 2.649116 18 H 4.056835 4.999171 5.907177 5.552541 3.916631 19 H 4.834989 1.767160 5.361047 3.487992 1.103736 11 12 13 14 15 11 C 0.000000 12 H 2.737740 0.000000 13 H 4.676560 2.482529 0.000000 14 H 1.109009 3.381379 5.294963 0.000000 15 O 1.437806 3.919341 5.679015 2.044417 0.000000 16 S 2.738921 4.903547 6.062969 3.234907 1.678519 17 O 3.532511 5.020864 5.790840 4.309718 2.624519 18 H 1.108986 2.444194 4.744971 1.808548 2.004966 19 H 2.892165 4.952771 5.906813 2.638285 2.864503 16 17 18 19 16 S 0.000000 17 O 1.457925 0.000000 18 H 3.541268 4.137775 0.000000 19 H 2.442249 3.577039 3.995173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041140 0.8201366 0.6818812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5593532299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760768880291E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565153 0.000184300 0.000684672 2 6 -0.000378208 0.000062117 0.000247221 3 6 -0.000111239 -0.000225647 -0.000350396 4 6 0.000061103 -0.000285217 -0.000568064 5 6 -0.000099766 -0.000239454 -0.000332305 6 6 -0.000363085 0.000089013 0.000354389 7 1 -0.000015432 -0.000033981 -0.000056934 8 1 -0.000047657 0.000055829 0.000110879 9 1 -0.000039365 0.000016026 0.000038803 10 6 -0.000120514 -0.000386871 -0.000350602 11 6 0.000004943 -0.000105582 -0.000684167 12 1 0.000001116 -0.000034345 -0.000047881 13 1 -0.000032397 0.000019689 0.000058191 14 1 -0.000075867 0.000023638 -0.000165681 15 8 0.000458133 0.000152077 0.001139664 16 16 0.000633821 -0.000025483 0.000452634 17 8 0.000670183 0.000911247 -0.000435421 18 1 0.000045091 -0.000116769 -0.000077423 19 1 -0.000025706 -0.000060585 -0.000017580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139664 RMS 0.000338615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029696338 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.02661 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733014 -1.107193 -0.045062 2 6 0 -1.525527 -1.402851 0.590571 3 6 0 -0.522385 -0.426564 0.675651 4 6 0 -0.735494 0.847813 0.111080 5 6 0 -1.954709 1.138570 -0.512990 6 6 0 -2.951390 0.163176 -0.590229 7 1 0 0.922816 -1.777999 1.563653 8 1 0 -3.505899 -1.870975 -0.122152 9 1 0 -1.357492 -2.394756 1.005415 10 6 0 0.806188 -0.721459 1.269345 11 6 0 0.365270 1.864162 0.154171 12 1 0 -2.122746 2.121195 -0.951854 13 1 0 -3.894415 0.387748 -1.085098 14 1 0 0.485023 2.292670 1.170238 15 8 0 1.651246 1.329722 -0.202378 16 16 0 2.047484 -0.290715 -0.023465 17 8 0 1.716243 -1.098823 -1.190880 18 1 0 0.223386 2.687212 -0.575611 19 1 0 1.001609 -0.121741 2.175339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422719 1.402380 0.000000 4 C 2.799377 2.433012 1.410032 0.000000 5 C 2.422429 2.803722 2.431885 1.400175 0.000000 6 C 1.399547 2.424832 2.801840 2.422964 1.396686 7 H 4.050067 2.661205 2.168762 3.428534 4.593361 8 H 1.089337 2.156150 3.409423 3.888617 3.408269 9 H 2.157170 1.088213 2.163315 3.420668 3.891865 10 C 3.795050 2.522286 1.484770 2.486157 3.776106 11 C 4.297441 3.799859 2.511433 1.498834 2.520692 12 H 3.408400 3.892897 3.420673 2.162360 1.089216 13 H 2.159948 3.409653 3.890235 3.409000 2.157197 14 H 4.836505 4.246786 2.941720 2.167738 3.180801 15 O 5.018470 4.264694 2.929189 2.454999 3.624353 16 S 4.849769 3.792136 2.666728 3.009869 4.277854 17 O 4.594438 3.711479 2.991208 3.390503 4.352167 18 H 4.839348 4.598618 3.437649 2.185037 2.673259 19 H 4.455189 3.246406 2.159754 2.866832 4.189906 6 7 8 9 10 6 C 0.000000 7 H 4.839095 0.000000 8 H 2.159709 4.739631 0.000000 9 H 3.410220 2.427308 2.482218 0.000000 10 C 4.284855 1.102948 4.674585 2.747925 0.000000 11 C 3.801015 3.944975 5.386422 4.672355 2.850168 12 H 2.156679 5.550400 4.305687 4.980997 4.646834 13 H 1.088404 5.908642 2.485968 4.306803 5.373026 14 H 4.409412 4.113001 5.910470 5.039245 3.032811 15 O 4.763981 3.647931 6.070176 4.937915 2.662224 16 S 5.051334 2.448639 5.774687 4.132728 1.843288 17 O 4.872394 2.945888 5.386016 3.993870 2.650152 18 H 4.055881 5.000376 5.906797 5.552046 3.919510 19 H 4.832778 1.767359 5.353121 3.478603 1.103937 11 12 13 14 15 11 C 0.000000 12 H 2.734882 0.000000 13 H 4.675521 2.482217 0.000000 14 H 1.109212 3.366472 5.281547 0.000000 15 O 1.437528 3.928252 5.693932 2.042405 0.000000 16 S 2.739506 4.906122 6.074005 3.246550 1.677746 17 O 3.523290 5.016322 5.805219 4.311960 2.622822 18 H 1.109110 2.442595 4.743774 1.808896 2.005210 19 H 2.904111 4.956985 5.904327 2.665796 2.860474 16 17 18 19 16 S 0.000000 17 O 1.457950 0.000000 18 H 3.535569 4.115974 0.000000 19 H 2.440726 3.577264 4.007939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101745 0.8169655 0.6797156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4558424074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762571387825E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494888 0.000174166 0.000607510 2 6 -0.000338190 0.000066355 0.000233093 3 6 -0.000105278 -0.000203031 -0.000300066 4 6 0.000051805 -0.000252561 -0.000488634 5 6 -0.000089964 -0.000214095 -0.000291182 6 6 -0.000308275 0.000083741 0.000304963 7 1 -0.000013523 -0.000029888 -0.000054477 8 1 -0.000038954 0.000053141 0.000097882 9 1 -0.000035274 0.000016481 0.000035985 10 6 -0.000104618 -0.000358641 -0.000321314 11 6 0.000014069 -0.000094252 -0.000614209 12 1 0.000001013 -0.000031544 -0.000041926 13 1 -0.000026735 0.000017874 0.000049240 14 1 -0.000065285 0.000016334 -0.000161611 15 8 0.000352607 0.000135855 0.001018352 16 16 0.000551969 -0.000015852 0.000384112 17 8 0.000626741 0.000808068 -0.000378158 18 1 0.000044733 -0.000113853 -0.000062274 19 1 -0.000021950 -0.000058299 -0.000017284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018352 RMS 0.000299990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034026303 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.29237 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742150 -1.103976 -0.033945 2 6 0 -1.531869 -1.402031 0.595079 3 6 0 -0.523787 -0.429809 0.670284 4 6 0 -0.734686 0.843152 0.102089 5 6 0 -1.955751 1.135302 -0.518222 6 6 0 -2.957521 0.164436 -0.584810 7 1 0 0.919655 -1.786504 1.552288 8 1 0 -3.519440 -1.864161 -0.101435 9 1 0 -1.365868 -2.392676 1.013769 10 6 0 0.804293 -0.728241 1.263397 11 6 0 0.364017 1.862043 0.142722 12 1 0 -2.121834 2.116372 -0.961373 13 1 0 -3.902344 0.391062 -1.075287 14 1 0 0.470129 2.304565 1.154510 15 8 0 1.657648 1.330776 -0.188886 16 16 0 2.051357 -0.290634 -0.020588 17 8 0 1.724919 -1.088104 -1.196669 18 1 0 0.226835 2.674718 -0.599665 19 1 0 0.997200 -0.133501 2.173445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.423133 1.402534 0.000000 4 C 2.799951 2.432979 1.409877 0.000000 5 C 2.422254 2.803066 2.431592 1.400407 0.000000 6 C 1.399537 2.424550 2.802044 2.423527 1.396624 7 H 4.048555 2.659706 2.168428 3.428558 4.592595 8 H 1.089319 2.156185 3.409817 3.889193 3.408169 9 H 2.156990 1.088226 2.163315 3.420546 3.891220 10 C 3.794935 2.521566 1.484803 2.487241 3.776877 11 C 4.298459 3.801735 2.513782 1.498979 2.519191 12 H 3.408159 3.892269 3.420394 2.162457 1.089249 13 H 2.159996 3.409466 3.890437 3.409496 2.157184 14 H 4.832113 4.249684 2.949431 2.166771 3.170189 15 O 5.030928 4.272687 2.931977 2.458801 3.633638 16 S 4.862038 3.801810 2.669839 3.010408 4.282271 17 O 4.615938 3.730360 2.995922 3.386174 4.353293 18 H 4.838743 4.597862 3.437192 2.184403 2.672099 19 H 4.449396 3.239845 2.158863 2.871201 4.192237 6 7 8 9 10 6 C 0.000000 7 H 4.837959 0.000000 8 H 2.159771 4.737763 0.000000 9 H 3.409932 2.425090 2.482113 0.000000 10 C 4.285322 1.103036 4.674157 2.746317 0.000000 11 C 3.800498 3.950633 5.387527 4.674811 2.856453 12 H 2.156438 5.549918 4.305512 4.980380 4.647972 13 H 1.088402 5.907421 2.486168 4.306631 5.373520 14 H 4.399338 4.134870 5.905280 5.045272 3.053103 15 O 4.776703 3.646060 6.084201 4.944909 2.660243 16 S 5.061057 2.447921 5.789327 4.143176 1.842631 17 O 4.885538 2.948386 5.413419 4.017575 2.651223 18 H 4.054856 5.001340 5.906287 5.551428 3.922319 19 H 4.830792 1.767560 5.345119 3.468834 1.104135 11 12 13 14 15 11 C 0.000000 12 H 2.731879 0.000000 13 H 4.674310 2.481912 0.000000 14 H 1.109414 3.351216 5.268018 0.000000 15 O 1.437251 3.936798 5.708089 2.040387 0.000000 16 S 2.740037 4.908592 6.084707 3.258250 1.676991 17 O 3.514170 5.012139 5.819687 4.314249 2.621284 18 H 1.109234 2.441071 4.742512 1.809236 2.005529 19 H 2.916668 4.961591 5.902115 2.694476 2.856731 16 17 18 19 16 S 0.000000 17 O 1.457974 0.000000 18 H 3.529522 4.093837 0.000000 19 H 2.439205 3.577501 4.021156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161399 0.8138407 0.6775809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3525053277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764167359567E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428400 0.000161473 0.000533216 2 6 -0.000297298 0.000067543 0.000213332 3 6 -0.000097774 -0.000181375 -0.000256021 4 6 0.000044032 -0.000221141 -0.000417635 5 6 -0.000082196 -0.000189715 -0.000250778 6 6 -0.000260221 0.000078367 0.000263047 7 1 -0.000011798 -0.000025422 -0.000051341 8 1 -0.000030923 0.000049948 0.000085444 9 1 -0.000030928 0.000016421 0.000032443 10 6 -0.000090112 -0.000327863 -0.000290622 11 6 0.000024046 -0.000082624 -0.000551088 12 1 0.000000626 -0.000028667 -0.000036039 13 1 -0.000021844 0.000016169 0.000041861 14 1 -0.000055352 0.000009159 -0.000158607 15 8 0.000261466 0.000121866 0.000904921 16 16 0.000476636 -0.000010760 0.000325887 17 8 0.000574182 0.000713751 -0.000323242 18 1 0.000044626 -0.000111751 -0.000047670 19 1 -0.000018769 -0.000055381 -0.000017107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904921 RMS 0.000264062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039486207 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.55813 # 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 -2.751113 -1.100636 -0.022904 2 6 0 -1.538200 -1.401097 0.599716 3 6 0 -0.525213 -0.433031 0.665081 4 6 0 -0.733938 0.838515 0.093338 5 6 0 -1.956799 1.132090 -0.523299 6 6 0 -2.963489 0.165772 -0.579500 7 1 0 0.916521 -1.795320 1.540371 8 1 0 -3.532675 -1.857185 -0.080956 9 1 0 -1.374256 -2.390446 1.022302 10 6 0 0.802442 -0.735246 1.257316 11 6 0 0.362784 1.859861 0.131020 12 1 0 -2.120944 2.111604 -0.970672 13 1 0 -3.909977 0.394424 -1.065803 14 1 0 0.455354 2.316836 1.137920 15 8 0 1.663602 1.331735 -0.175325 16 16 0 2.055166 -0.290515 -0.017765 17 8 0 1.733859 -1.077416 -1.202379 18 1 0 0.230540 2.661613 -0.624218 19 1 0 0.992989 -0.145862 2.171575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.423562 1.402700 0.000000 4 C 2.800503 2.432924 1.409711 0.000000 5 C 2.422065 2.802397 2.431315 1.400650 0.000000 6 C 1.399533 2.424268 2.802274 2.424086 1.396550 7 H 4.046968 2.658176 2.168077 3.428557 4.591779 8 H 1.089301 2.156215 3.410223 3.889745 3.408052 9 H 2.156802 1.088240 2.163320 3.420405 3.890565 10 C 3.794763 2.520794 1.484838 2.488379 3.777691 11 C 4.299371 3.803586 2.516170 1.499122 2.517589 12 H 3.407913 3.891630 3.420120 2.162559 1.089281 13 H 2.160049 3.409278 3.890665 3.409993 2.157166 14 H 4.827842 4.252875 2.957509 2.165871 3.159392 15 O 5.042755 4.280257 2.934552 2.462447 3.642562 16 S 4.874078 3.811424 2.673003 3.011005 4.286635 17 O 4.637529 3.749492 3.001008 3.382263 4.354771 18 H 4.838012 4.596963 3.436608 2.183756 2.670970 19 H 4.443605 3.233152 2.157991 2.875820 4.194849 6 7 8 9 10 6 C 0.000000 7 H 4.836756 0.000000 8 H 2.159832 4.735808 0.000000 9 H 3.409645 2.422856 2.481999 0.000000 10 C 4.285786 1.103127 4.673646 2.744619 0.000000 11 C 3.799851 3.956418 5.388504 4.677264 2.862940 12 H 2.156191 5.549377 4.305330 4.979753 4.649159 13 H 1.088399 5.906116 2.486368 4.306456 5.374005 14 H 4.389202 4.157459 5.900211 5.051667 3.074074 15 O 4.788820 3.644203 6.097493 4.951518 2.658283 16 S 5.070566 2.447189 5.803656 4.153599 1.841992 17 O 4.898834 2.950611 5.440774 4.041489 2.652305 18 H 4.053769 5.002026 5.905630 5.550648 3.925034 19 H 4.829000 1.767760 5.337055 3.458733 1.104332 11 12 13 14 15 11 C 0.000000 12 H 2.728737 0.000000 13 H 4.672941 2.481612 0.000000 14 H 1.109614 3.335505 5.254349 0.000000 15 O 1.436973 3.945069 5.721564 2.038357 0.000000 16 S 2.740513 4.911019 6.095118 3.270059 1.676259 17 O 3.505053 5.008298 5.834197 4.316541 2.619883 18 H 1.109360 2.439676 4.741205 1.809570 2.005928 19 H 2.929838 4.966533 5.900136 2.724404 2.853236 16 17 18 19 16 S 0.000000 17 O 1.458000 0.000000 18 H 3.523082 4.071189 0.000000 19 H 2.437694 3.577743 4.034811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220255 0.8107749 0.6754805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2501273215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765570505244E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366050 0.000146771 0.000462531 2 6 -0.000256628 0.000066277 0.000189802 3 6 -0.000089139 -0.000160685 -0.000217536 4 6 0.000037599 -0.000190882 -0.000354409 5 6 -0.000075887 -0.000166409 -0.000211787 6 6 -0.000218138 0.000072924 0.000227407 7 1 -0.000010228 -0.000020754 -0.000047680 8 1 -0.000023628 0.000046310 0.000073684 9 1 -0.000026498 0.000015905 0.000028459 10 6 -0.000076907 -0.000295433 -0.000259358 11 6 0.000034810 -0.000070611 -0.000494139 12 1 0.000000044 -0.000025727 -0.000030345 13 1 -0.000017601 0.000014569 0.000035787 14 1 -0.000046034 0.000001893 -0.000157025 15 8 0.000182539 0.000110451 0.000800576 16 16 0.000407500 -0.000009048 0.000275685 17 8 0.000515446 0.000627139 -0.000271384 18 1 0.000044867 -0.000110749 -0.000033246 19 1 -0.000016066 -0.000051941 -0.000017021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800576 RMS 0.000230817 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 = 0.000000058 at pt 43 Maximum DWI gradient std dev = 0.046657622 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.82389 # 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 -2.759863 -1.097211 -0.011990 2 6 0 -1.544458 -1.400076 0.604396 3 6 0 -0.526639 -0.436220 0.660016 4 6 0 -0.733244 0.833919 0.084816 5 6 0 -1.957884 1.128955 -0.528162 6 6 0 -2.969313 0.167185 -0.574244 7 1 0 0.913410 -1.804382 1.527990 8 1 0 -3.545539 -1.850115 -0.060816 9 1 0 -1.382551 -2.388111 1.030861 10 6 0 0.800639 -0.742434 1.251134 11 6 0 0.361592 1.857620 0.118969 12 1 0 -2.120143 2.106934 -0.979642 13 1 0 -3.917369 0.397845 -1.056523 14 1 0 0.440684 2.329608 1.120297 15 8 0 1.669148 1.332598 -0.161650 16 16 0 2.058905 -0.290378 -0.014974 17 8 0 1.742951 -1.066747 -1.207986 18 1 0 0.234560 2.647780 -0.649455 19 1 0 0.988952 -0.158741 2.169730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396019 0.000000 3 C 2.424003 1.402878 0.000000 4 C 2.801039 2.432852 1.409537 0.000000 5 C 2.421863 2.801715 2.431049 1.400904 0.000000 6 C 1.399534 2.423986 2.802525 2.424644 1.396464 7 H 4.045314 2.656615 2.167715 3.428535 4.590921 8 H 1.089281 2.156239 3.410638 3.890276 3.407920 9 H 2.156606 1.088255 2.163329 3.420246 3.889899 10 C 3.794538 2.519969 1.484875 2.489575 3.778550 11 C 4.300193 3.805424 2.518608 1.499265 2.515890 12 H 3.407659 3.890978 3.419848 2.162666 1.089313 13 H 2.160107 3.409088 3.890915 3.410493 2.157143 14 H 4.823760 4.256464 2.966037 2.165043 3.148351 15 O 5.053960 4.287376 2.936891 2.465950 3.651186 16 S 4.885848 3.820899 2.676176 3.011660 4.290975 17 O 4.659042 3.768673 3.006333 3.378670 4.356541 18 H 4.837137 4.595888 3.435868 2.183091 2.669897 19 H 4.437820 3.226353 2.157139 2.880660 4.197694 6 7 8 9 10 6 C 0.000000 7 H 4.835493 0.000000 8 H 2.159894 4.733774 0.000000 9 H 3.409356 2.420602 2.481878 0.000000 10 C 4.286250 1.103223 4.673054 2.742825 0.000000 11 C 3.799084 3.962336 5.389368 4.679724 2.869641 12 H 2.155936 5.548788 4.305139 4.979115 4.650400 13 H 1.088397 5.904738 2.486566 4.306277 5.374487 14 H 4.378997 4.180856 5.895344 5.058562 3.095824 15 O 4.800389 3.642343 6.110056 4.957683 2.656317 16 S 5.079874 2.446447 5.817617 4.163877 1.841363 17 O 4.912194 2.952593 5.467888 4.065366 2.653375 18 H 4.052630 5.002384 5.904803 5.549658 3.927624 19 H 4.827368 1.767957 5.328948 3.448353 1.104526 11 12 13 14 15 11 C 0.000000 12 H 2.725456 0.000000 13 H 4.671427 2.481313 0.000000 14 H 1.109813 3.319211 5.240503 0.000000 15 O 1.436697 3.953155 5.734433 2.036305 0.000000 16 S 2.740932 4.913464 6.105270 3.282042 1.675552 17 O 3.495838 5.004787 5.848691 4.318799 2.618610 18 H 1.109488 2.438476 4.739876 1.809901 2.006415 19 H 2.943623 4.971751 5.898346 2.755683 2.849928 16 17 18 19 16 S 0.000000 17 O 1.458030 0.000000 18 H 3.516187 4.047828 0.000000 19 H 2.436197 3.577982 4.048885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278428 0.8077818 0.6734191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1495257976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000230 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766794795970E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308248 0.000130634 0.000396289 2 6 -0.000217392 0.000063086 0.000164266 3 6 -0.000079736 -0.000140970 -0.000183941 4 6 0.000032455 -0.000161910 -0.000298321 5 6 -0.000070524 -0.000144379 -0.000174974 6 6 -0.000181303 0.000067563 0.000196869 7 1 -0.000008795 -0.000016065 -0.000043655 8 1 -0.000017143 0.000042311 0.000062716 9 1 -0.000022154 0.000014999 0.000024301 10 6 -0.000064957 -0.000262354 -0.000228263 11 6 0.000046327 -0.000058279 -0.000442671 12 1 -0.000000631 -0.000022760 -0.000024975 13 1 -0.000013901 0.000013071 0.000030772 14 1 -0.000037253 -0.000005749 -0.000157175 15 8 0.000113715 0.000101866 0.000705636 16 16 0.000344481 -0.000009671 0.000232081 17 8 0.000453288 0.000547825 -0.000223395 18 1 0.000045531 -0.000111103 -0.000018574 19 1 -0.000013762 -0.000048115 -0.000016985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705636 RMS 0.000200350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056224842 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.08966 # 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 -2.768357 -1.093741 -0.001257 2 6 0 -1.550579 -1.398996 0.609037 3 6 0 -0.528044 -0.439360 0.655069 4 6 0 -0.732597 0.829380 0.076511 5 6 0 -1.959031 1.125920 -0.532751 6 6 0 -2.975006 0.168673 -0.568990 7 1 0 0.910321 -1.813625 1.515244 8 1 0 -3.557961 -1.843025 -0.041119 9 1 0 -1.390646 -2.385721 1.039304 10 6 0 0.798887 -0.749761 1.244886 11 6 0 0.360464 1.855322 0.106470 12 1 0 -2.119494 2.102404 -0.988168 13 1 0 -3.924564 0.401330 -1.047335 14 1 0 0.426107 2.343018 1.101442 15 8 0 1.674317 1.333361 -0.147808 16 16 0 2.062566 -0.290240 -0.012198 17 8 0 1.752075 -1.056084 -1.213465 18 1 0 0.238961 2.633078 -0.675573 19 1 0 0.985071 -0.172046 2.167916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395931 0.000000 3 C 2.424455 1.403067 0.000000 4 C 2.801564 2.432764 1.409352 0.000000 5 C 2.421651 2.801021 2.430791 1.401170 0.000000 6 C 1.399541 2.423701 2.802793 2.425202 1.396367 7 H 4.043597 2.655024 2.167347 3.428499 4.590031 8 H 1.089261 2.156258 3.411063 3.890793 3.407773 9 H 2.156402 1.088271 2.163340 3.420069 3.889222 10 C 3.794262 2.519087 1.484916 2.490829 3.779456 11 C 4.300942 3.807262 2.521106 1.499412 2.514098 12 H 3.407398 3.890312 3.419577 2.162779 1.089345 13 H 2.160169 3.408892 3.891181 3.410999 2.157115 14 H 4.819944 4.260566 2.975111 2.164296 3.137005 15 O 5.064549 4.294012 2.938970 2.469322 3.659567 16 S 4.897300 3.830155 2.679317 3.012366 4.295314 17 O 4.680296 3.787694 3.011762 3.375293 4.358534 18 H 4.836098 4.594594 3.434935 2.182402 2.668912 19 H 4.432048 3.219476 2.156311 2.885691 4.200721 6 7 8 9 10 6 C 0.000000 7 H 4.834180 0.000000 8 H 2.159957 4.731667 0.000000 9 H 3.409067 2.418318 2.481751 0.000000 10 C 4.286716 1.103321 4.672382 2.740927 0.000000 11 C 3.798209 3.968395 5.390140 4.682202 2.876572 12 H 2.155673 5.548164 4.304939 4.978466 4.651701 13 H 1.088395 5.903299 2.486765 4.306095 5.374967 14 H 4.368717 4.205161 5.890773 5.066106 3.118465 15 O 4.811454 3.640461 6.121890 4.963346 2.654313 16 S 5.088982 2.445700 5.831149 4.173892 1.840735 17 O 4.925512 2.954364 5.494556 4.088960 2.654410 18 H 4.051448 5.002356 5.903782 5.548402 3.930048 19 H 4.825862 1.768148 5.320821 3.437754 1.104718 11 12 13 14 15 11 C 0.000000 12 H 2.722034 0.000000 13 H 4.669778 2.481014 0.000000 14 H 1.110012 3.302189 5.226446 0.000000 15 O 1.436423 3.961140 5.746764 2.034222 0.000000 16 S 2.741289 4.915982 6.115186 3.294273 1.674875 17 O 3.486415 5.001584 5.863095 4.320981 2.617464 18 H 1.109621 2.437547 4.738549 1.810232 2.006999 19 H 2.958025 4.977179 5.896703 2.788433 2.846733 16 17 18 19 16 S 0.000000 17 O 1.458068 0.000000 18 H 3.508758 4.023525 0.000000 19 H 2.434720 3.578205 4.063352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335994 0.8048768 0.6714029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0515873012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767854859458E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255572 0.000113840 0.000335268 2 6 -0.000180606 0.000058531 0.000138445 3 6 -0.000070000 -0.000122480 -0.000154627 4 6 0.000028505 -0.000134315 -0.000248937 5 6 -0.000065457 -0.000123839 -0.000141077 6 6 -0.000149190 0.000062252 0.000170433 7 1 -0.000007482 -0.000011535 -0.000039433 8 1 -0.000011552 0.000038057 0.000052666 9 1 -0.000018060 0.000013791 0.000020214 10 6 -0.000054242 -0.000229659 -0.000198077 11 6 0.000058554 -0.000045780 -0.000396000 12 1 -0.000001298 -0.000019813 -0.000020057 13 1 -0.000010662 0.000011670 0.000026596 14 1 -0.000028907 -0.000014098 -0.000159299 15 8 0.000053087 0.000096238 0.000619941 16 16 0.000287610 -0.000011717 0.000194056 17 8 0.000390412 0.000475935 -0.000179959 18 1 0.000046658 -0.000113018 -0.000003203 19 1 -0.000011798 -0.000044060 -0.000016950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619941 RMS 0.000172863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069194883 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.35542 # 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 -2.776548 -1.090269 0.009236 2 6 0 -1.556502 -1.397885 0.613566 3 6 0 -0.529402 -0.442439 0.650229 4 6 0 -0.731987 0.824916 0.068422 5 6 0 -1.960258 1.123010 -0.537009 6 6 0 -2.980572 0.170233 -0.563698 7 1 0 0.907255 -1.822980 1.502239 8 1 0 -3.569869 -1.835997 -0.021978 9 1 0 -1.398444 -2.383325 1.047499 10 6 0 0.797192 -0.757184 1.238615 11 6 0 0.359430 1.852962 0.093424 12 1 0 -2.119047 2.098060 -0.996142 13 1 0 -3.931593 0.404883 -1.038145 14 1 0 0.411626 2.357199 1.081142 15 8 0 1.679137 1.334024 -0.133746 16 16 0 2.066138 -0.290119 -0.009425 17 8 0 1.761102 -1.045414 -1.218799 18 1 0 0.243820 2.617349 -0.702761 19 1 0 0.981329 -0.185680 2.166138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395835 0.000000 3 C 2.424917 1.403266 0.000000 4 C 2.802082 2.432663 1.409159 0.000000 5 C 2.421428 2.800313 2.430538 1.401448 0.000000 6 C 1.399552 2.423411 2.803074 2.425762 1.396258 7 H 4.041822 2.653403 2.166979 3.428455 4.589120 8 H 1.089240 2.156271 3.411496 3.891298 3.407613 9 H 2.156190 1.088289 2.163354 3.419879 3.888533 10 C 3.793934 2.518146 1.484962 2.492143 3.780409 11 C 4.301634 3.809114 2.523672 1.499565 2.512216 12 H 3.407130 3.889634 3.419305 2.162898 1.089376 13 H 2.160235 3.408691 3.891460 3.411509 2.157082 14 H 4.816479 4.265303 2.984827 2.163641 3.125295 15 O 5.074521 4.300135 2.940762 2.472566 3.667744 16 S 4.908380 3.839112 2.682382 3.013116 4.299668 17 O 4.701101 3.806349 3.017160 3.372027 4.360667 18 H 4.834873 4.593036 3.433767 2.181683 2.668049 19 H 4.426302 3.212554 2.155507 2.890877 4.203880 6 7 8 9 10 6 C 0.000000 7 H 4.832825 0.000000 8 H 2.160021 4.729487 0.000000 9 H 3.408775 2.415994 2.481619 0.000000 10 C 4.287182 1.103420 4.671632 2.738919 0.000000 11 C 3.797237 3.974598 5.390838 4.684711 2.883740 12 H 2.155401 5.547520 4.304729 4.977806 4.653064 13 H 1.088393 5.901811 2.486962 4.305909 5.375447 14 H 4.358363 4.230469 5.886601 5.074451 3.142107 15 O 4.822049 3.638533 6.132991 4.968453 2.652235 16 S 5.097884 2.444954 5.844182 4.183531 1.840103 17 O 4.938667 2.955962 5.520566 4.112037 2.655388 18 H 4.050238 5.001869 5.902540 5.546818 3.932255 19 H 4.824453 1.768333 5.312702 3.426999 1.104908 11 12 13 14 15 11 C 0.000000 12 H 2.718470 0.000000 13 H 4.668004 2.480713 0.000000 14 H 1.110210 3.284291 5.212146 0.000000 15 O 1.436150 3.969090 5.758604 2.032099 0.000000 16 S 2.741573 4.918616 6.124872 3.306817 1.674236 17 O 3.476665 4.998656 5.877309 4.323030 2.616444 18 H 1.109758 2.436981 4.737253 1.810565 2.007694 19 H 2.973039 4.982752 5.895167 2.822766 2.843571 16 17 18 19 16 S 0.000000 17 O 1.458116 0.000000 18 H 3.500703 3.998033 0.000000 19 H 2.433267 3.578405 4.078170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392981 0.8020766 0.6694409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9572895992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768766271590E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208565 0.000097162 0.000280286 2 6 -0.000147285 0.000053138 0.000113873 3 6 -0.000060330 -0.000105402 -0.000129146 4 6 0.000025739 -0.000108294 -0.000205911 5 6 -0.000060275 -0.000105087 -0.000110845 6 6 -0.000121390 0.000057084 0.000147296 7 1 -0.000006287 -0.000007337 -0.000035186 8 1 -0.000006929 0.000033678 0.000043655 9 1 -0.000014360 0.000012382 0.000016408 10 6 -0.000044774 -0.000198405 -0.000169536 11 6 0.000071321 -0.000033325 -0.000353487 12 1 -0.000001861 -0.000016959 -0.000015708 13 1 -0.000007822 0.000010358 0.000023077 14 1 -0.000020895 -0.000023466 -0.000163539 15 8 -0.000000921 0.000093600 0.000543111 16 16 0.000237087 -0.000014350 0.000160950 17 8 0.000329428 0.000411780 -0.000141700 18 1 0.000048242 -0.000116616 0.000013277 19 1 -0.000010124 -0.000039938 -0.000016875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543111 RMS 0.000148645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086809504 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.62117 # 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 -2.784390 -1.086838 0.019432 2 6 0 -1.562174 -1.396768 0.617923 3 6 0 -0.530693 -0.445440 0.645493 4 6 0 -0.731405 0.820546 0.060555 5 6 0 -1.961574 1.120247 -0.540885 6 6 0 -2.986006 0.171859 -0.558342 7 1 0 0.904219 -1.832381 1.489088 8 1 0 -3.581195 -1.829111 -0.003503 9 1 0 -1.405864 -2.380968 1.055339 10 6 0 0.795561 -0.764655 1.232364 11 6 0 0.358525 1.850531 0.079748 12 1 0 -2.118839 2.093947 -1.003469 13 1 0 -3.938466 0.408499 -1.028892 14 1 0 0.397259 2.372254 1.059192 15 8 0 1.683623 1.334586 -0.119416 16 16 0 2.069608 -0.290031 -0.006646 17 8 0 1.769902 -1.034719 -1.223977 18 1 0 0.249220 2.600430 -0.731168 19 1 0 0.977722 -0.199541 2.164404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395729 0.000000 3 C 2.425386 1.403474 0.000000 4 C 2.802597 2.432554 1.408957 0.000000 5 C 2.421199 2.799593 2.430286 1.401737 0.000000 6 C 1.399567 2.423115 2.803362 2.426325 1.396140 7 H 4.039995 2.651751 2.166617 3.428411 4.588199 8 H 1.089217 2.156279 3.411936 3.891798 3.407442 9 H 2.155971 1.088308 2.163369 3.419676 3.887833 10 C 3.793554 2.517145 1.485013 2.493517 3.781410 11 C 4.302289 3.810993 2.526313 1.499728 2.510251 12 H 3.406857 3.888943 3.419030 2.163023 1.089407 13 H 2.160303 3.408483 3.891747 3.412025 2.157043 14 H 4.813450 4.270787 2.995269 2.163089 3.113175 15 O 5.083868 4.305713 2.942240 2.475679 3.675737 16 S 4.919032 3.847700 2.685331 3.013897 4.304036 17 O 4.721267 3.824448 3.022401 3.368764 4.362844 18 H 4.833440 4.591165 3.432315 2.180926 2.667351 19 H 4.420598 3.205624 2.154732 2.896183 4.207124 6 7 8 9 10 6 C 0.000000 7 H 4.831439 0.000000 8 H 2.160087 4.727238 0.000000 9 H 3.408480 2.413621 2.481484 0.000000 10 C 4.287649 1.103518 4.670806 2.736800 0.000000 11 C 3.796181 3.980938 5.391483 4.687262 2.891146 12 H 2.155120 5.546870 4.304509 4.977136 4.654490 13 H 1.088392 5.900285 2.487160 4.305720 5.375926 14 H 4.347946 4.256850 5.882931 5.083737 3.166833 15 O 4.832187 3.636542 6.143348 4.972958 2.650052 16 S 5.106559 2.444217 5.856650 4.192699 1.839459 17 O 4.951521 2.957430 5.545706 4.134387 2.656292 18 H 4.049015 5.000838 5.901052 5.544839 3.934177 19 H 4.823113 1.768509 5.304625 3.416157 1.105096 11 12 13 14 15 11 C 0.000000 12 H 2.714763 0.000000 13 H 4.666119 2.480408 0.000000 14 H 1.110407 3.265390 5.197589 0.000000 15 O 1.435880 3.977046 5.769980 2.029927 0.000000 16 S 2.741765 4.921391 6.134320 3.319717 1.673644 17 O 3.466461 4.995946 5.891214 4.324867 2.615551 18 H 1.109901 2.436879 4.736024 1.810902 2.008510 19 H 2.988643 4.988406 5.893705 2.858769 2.840365 16 17 18 19 16 S 0.000000 17 O 1.458176 0.000000 18 H 3.491921 3.971101 0.000000 19 H 2.431844 3.578575 4.093274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449369 0.7993983 0.6675441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8676811865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769545685846E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167770 0.000081397 0.000232084 2 6 -0.000118231 0.000047428 0.000091799 3 6 -0.000051088 -0.000089959 -0.000107180 4 6 0.000024088 -0.000084118 -0.000169035 5 6 -0.000054700 -0.000088375 -0.000084869 6 6 -0.000097633 0.000052081 0.000126894 7 1 -0.000005209 -0.000003626 -0.000031100 8 1 -0.000003312 0.000029342 0.000035797 9 1 -0.000011168 0.000010884 0.000013057 10 6 -0.000036593 -0.000169591 -0.000143383 11 6 0.000084373 -0.000021123 -0.000314751 12 1 -0.000002255 -0.000014287 -0.000012006 13 1 -0.000005366 0.000009136 0.000020073 14 1 -0.000013131 -0.000034100 -0.000169837 15 8 -0.000049542 0.000093906 0.000474747 16 16 0.000193246 -0.000016927 0.000132429 17 8 0.000272782 0.000355685 -0.000109122 18 1 0.000050214 -0.000121837 0.000031128 19 1 -0.000008704 -0.000035913 -0.000016725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474747 RMS 0.000128049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110399039 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.88692 # 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 -2.791846 -1.083484 0.029283 2 6 0 -1.567554 -1.395668 0.622068 3 6 0 -0.531899 -0.448352 0.640870 4 6 0 -0.730840 0.816286 0.052919 5 6 0 -1.962974 1.117649 -0.544347 6 6 0 -2.991291 0.173542 -0.552913 7 1 0 0.901222 -1.841765 1.475899 8 1 0 -3.591887 -1.822435 0.014210 9 1 0 -1.412846 -2.378684 1.062753 10 6 0 0.794002 -0.772134 1.226179 11 6 0 0.357784 1.848010 0.065389 12 1 0 -2.118879 2.090097 -1.010086 13 1 0 -3.945176 0.412171 -1.019553 14 1 0 0.383050 2.388229 1.035421 15 8 0 1.687780 1.335051 -0.104788 16 16 0 2.072962 -0.289989 -0.003857 17 8 0 1.778351 -1.023978 -1.228994 18 1 0 0.255239 2.582174 -0.760866 19 1 0 0.974246 -0.213531 2.162727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395616 0.000000 3 C 2.425858 1.403689 0.000000 4 C 2.803111 2.432439 1.408748 0.000000 5 C 2.420964 2.798865 2.430036 1.402035 0.000000 6 C 1.399587 2.422814 2.803654 2.426890 1.396011 7 H 4.038123 2.650073 2.166267 3.428372 4.587281 8 H 1.089193 2.156281 3.412379 3.892292 3.407262 9 H 2.155747 1.088328 2.163385 3.419463 3.887127 10 C 3.793126 2.516086 1.485071 2.494947 3.782454 11 C 4.302921 3.812907 2.529030 1.499904 2.508211 12 H 3.406580 3.888244 3.418754 2.163152 1.089437 13 H 2.160372 3.408267 3.892038 3.412545 2.156999 14 H 4.810931 4.277101 3.006492 2.162652 3.100623 15 O 5.092576 4.310724 2.943383 2.478650 3.683541 16 S 4.929208 3.855861 2.688132 3.014693 4.308405 17 O 4.740623 3.841831 3.027374 3.365400 4.364955 18 H 4.831781 4.588933 3.430530 2.180128 2.666868 19 H 4.414957 3.198722 2.153988 2.901573 4.210410 6 7 8 9 10 6 C 0.000000 7 H 4.830031 0.000000 8 H 2.160154 4.724928 0.000000 9 H 3.408184 2.411200 2.481346 0.000000 10 C 4.288113 1.103615 4.669906 2.734573 0.000000 11 C 3.795055 3.987393 5.392095 4.689862 2.898771 12 H 2.154830 5.546230 4.304281 4.976459 4.655977 13 H 1.088390 5.898736 2.487355 4.305527 5.376402 14 H 4.337490 4.284317 5.879854 5.094060 3.192674 15 O 4.841861 3.634474 6.152947 4.976832 2.647743 16 S 5.114976 2.443494 5.868495 4.201329 1.838802 17 O 4.963933 2.958814 5.569789 4.155848 2.657112 18 H 4.047804 4.999165 5.899297 5.542401 3.935734 19 H 4.821826 1.768674 5.296628 3.405295 1.105281 11 12 13 14 15 11 C 0.000000 12 H 2.710925 0.000000 13 H 4.664140 2.480098 0.000000 14 H 1.110602 3.245401 5.182785 0.000000 15 O 1.435609 3.985010 5.780890 2.027703 0.000000 16 S 2.741837 4.924311 6.143505 3.332980 1.673114 17 O 3.455685 4.993374 5.904672 4.326385 2.614778 18 H 1.110050 2.437353 4.734905 1.811242 2.009459 19 H 3.004797 4.994083 5.892293 2.896461 2.837051 16 17 18 19 16 S 0.000000 17 O 1.458251 0.000000 18 H 3.482313 3.942506 0.000000 19 H 2.430454 3.578712 4.108568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505099 0.7968577 0.6657252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7837961380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770210737794E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133552 0.000067262 0.000191206 2 6 -0.000093974 0.000041860 0.000073102 3 6 -0.000042598 -0.000076340 -0.000088549 4 6 0.000023470 -0.000062102 -0.000138170 5 6 -0.000048746 -0.000073915 -0.000063491 6 6 -0.000077752 0.000047344 0.000108961 7 1 -0.000004263 -0.000000509 -0.000027376 8 1 -0.000000682 0.000025231 0.000029168 9 1 -0.000008552 0.000009415 0.000010268 10 6 -0.000029707 -0.000144077 -0.000120347 11 6 0.000097242 -0.000009442 -0.000279701 12 1 -0.000002448 -0.000011885 -0.000008990 13 1 -0.000003302 0.000008013 0.000017489 14 1 -0.000005576 -0.000046070 -0.000177861 15 8 -0.000093395 0.000096763 0.000414494 16 16 0.000156209 -0.000019061 0.000108086 17 8 0.000222707 0.000308047 -0.000082142 18 1 0.000052420 -0.000128388 0.000050338 19 1 -0.000007502 -0.000032148 -0.000016484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414494 RMS 0.000111401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140897286 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.15266 # 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 -2.798890 -1.080234 0.038755 2 6 0 -1.572620 -1.394597 0.625986 3 6 0 -0.533009 -0.451166 0.636373 4 6 0 -0.730279 0.812147 0.045531 5 6 0 -1.964440 1.115228 -0.547382 6 6 0 -2.996404 0.175271 -0.547425 7 1 0 0.898277 -1.851082 1.462759 8 1 0 -3.601917 -1.816018 0.031098 9 1 0 -1.419368 -2.376496 1.069715 10 6 0 0.792523 -0.779586 1.220097 11 6 0 0.357245 1.845370 0.050337 12 1 0 -2.119151 2.086530 -1.015969 13 1 0 -3.951699 0.415881 -1.010143 14 1 0 0.369067 2.405091 1.009728 15 8 0 1.691595 1.335425 -0.089863 16 16 0 2.076191 -0.289998 -0.001058 17 8 0 1.786358 -1.013169 -1.233854 18 1 0 0.261942 2.562469 -0.791823 19 1 0 0.970908 -0.227574 2.161115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395494 0.000000 3 C 2.426332 1.403909 0.000000 4 C 2.803623 2.432321 1.408534 0.000000 5 C 2.420726 2.798132 2.429786 1.402340 0.000000 6 C 1.399611 2.422508 2.803946 2.427453 1.395876 7 H 4.036216 2.648377 2.165932 3.428341 4.586373 8 H 1.089169 2.156278 3.412824 3.892783 3.407077 9 H 2.155517 1.088350 2.163403 3.419245 3.886418 10 C 3.792652 2.514977 1.485136 2.496427 3.783537 11 C 4.303543 3.814858 2.531811 1.500094 2.506112 12 H 3.406300 3.887539 3.418476 2.163284 1.089466 13 H 2.160443 3.408045 3.892329 3.413066 2.156950 14 H 4.808974 4.284278 3.018500 2.162339 3.087652 15 O 5.100628 4.315155 2.944180 2.481457 3.691125 16 S 4.938873 3.863566 2.690765 3.015488 4.312752 17 O 4.759047 3.858397 3.032006 3.361855 4.366899 18 H 4.829890 4.586303 3.428365 2.179287 2.666652 19 H 4.409401 3.191880 2.153276 2.907018 4.213709 6 7 8 9 10 6 C 0.000000 7 H 4.828612 0.000000 8 H 2.160223 4.722566 0.000000 9 H 3.407888 2.408739 2.481205 0.000000 10 C 4.288573 1.103709 4.668941 2.732252 0.000000 11 C 3.793879 3.993922 5.392689 4.692508 2.906578 12 H 2.154534 5.545607 4.304047 4.975779 4.657516 13 H 1.088388 5.897172 2.487549 4.305331 5.376872 14 H 4.327034 4.312808 5.877430 5.105455 3.219587 15 O 4.851047 3.632330 6.161777 4.980067 2.645297 16 S 5.123106 2.442790 5.879683 4.209389 1.838129 17 O 4.975781 2.960153 5.592689 4.176334 2.657846 18 H 4.046636 4.996749 5.897266 5.539449 3.936835 19 H 4.820585 1.768829 5.288748 3.394472 1.105465 11 12 13 14 15 11 C 0.000000 12 H 2.706973 0.000000 13 H 4.662087 2.479786 0.000000 14 H 1.110792 3.224307 5.167771 0.000000 15 O 1.435336 3.992946 5.791308 2.025430 0.000000 16 S 2.741753 4.927355 6.152396 3.346561 1.672663 17 O 3.444235 4.990853 5.917561 4.327456 2.614114 18 H 1.110202 2.438516 4.733949 1.811583 2.010545 19 H 3.021434 4.999740 5.890923 2.935784 2.833595 16 17 18 19 16 S 0.000000 17 O 1.458343 0.000000 18 H 3.471798 3.912087 0.000000 19 H 2.429103 3.578818 4.123932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560103 0.7944661 0.6639959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7065114952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770779698346E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106071 0.000055397 0.000157815 2 6 -0.000074582 0.000036831 0.000058220 3 6 -0.000035191 -0.000064856 -0.000073172 4 6 0.000023676 -0.000042462 -0.000113226 5 6 -0.000042595 -0.000061782 -0.000046681 6 6 -0.000061692 0.000042944 0.000093550 7 1 -0.000003461 0.000001983 -0.000024109 8 1 0.000001050 0.000021525 0.000023788 9 1 -0.000006519 0.000008082 0.000008069 10 6 -0.000024124 -0.000122558 -0.000100930 11 6 0.000109272 0.000001334 -0.000248568 12 1 -0.000002449 -0.000009823 -0.000006648 13 1 -0.000001639 0.000007006 0.000015284 14 1 0.000001738 -0.000059158 -0.000186969 15 8 -0.000132471 0.000101535 0.000362058 16 16 0.000126145 -0.000020351 0.000087931 17 8 0.000180824 0.000268840 -0.000060703 18 1 0.000054617 -0.000135686 0.000070498 19 1 -0.000006528 -0.000028802 -0.000016204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362058 RMS 0.000098862 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178072065 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.41840 # 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 -2.805524 -1.077096 0.047838 2 6 0 -1.577375 -1.393562 0.629688 3 6 0 -0.534024 -0.453883 0.632018 4 6 0 -0.729718 0.808132 0.038401 5 6 0 -1.965949 1.112987 -0.550004 6 6 0 -3.001329 0.177039 -0.541900 7 1 0 0.895396 -1.860303 1.449720 8 1 0 -3.611296 -1.809876 0.047150 9 1 0 -1.425446 -2.374409 1.076243 10 6 0 0.791127 -0.786988 1.214141 11 6 0 0.356938 1.842573 0.034630 12 1 0 -2.119618 2.083253 -1.021138 13 1 0 -3.958010 0.419617 -1.000705 14 1 0 0.355397 2.422713 0.982100 15 8 0 1.695045 1.335718 -0.074676 16 16 0 2.079289 -0.290057 0.001749 17 8 0 1.793880 -1.002273 -1.238563 18 1 0 0.269365 2.541259 -0.823890 19 1 0 0.967706 -0.241616 2.159576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395367 0.000000 3 C 2.426804 1.404132 0.000000 4 C 2.804130 2.432201 1.408318 0.000000 5 C 2.420488 2.797401 2.429540 1.402648 0.000000 6 C 1.399638 2.422200 2.804236 2.428012 1.395734 7 H 4.034289 2.646676 2.165616 3.428317 4.585481 8 H 1.089144 2.156270 3.413267 3.893268 3.406888 9 H 2.155285 1.088373 2.163421 3.419024 3.885711 10 C 3.792140 2.513826 1.485211 2.497948 3.784650 11 C 4.304162 3.816836 2.534639 1.500301 2.503976 12 H 3.406022 3.886837 3.418200 2.163418 1.089495 13 H 2.160514 3.407818 3.892617 3.413584 2.156896 14 H 4.807591 4.292291 3.031242 2.162155 3.074308 15 O 5.108014 4.319009 2.944628 2.484071 3.698435 16 S 4.948025 3.870817 2.693229 3.016270 4.317049 17 O 4.776499 3.874124 3.036271 3.358088 4.368610 18 H 4.827769 4.583248 3.425781 2.178404 2.666760 19 H 4.403945 3.185118 2.152599 2.912491 4.217001 6 7 8 9 10 6 C 0.000000 7 H 4.827191 0.000000 8 H 2.160294 4.720171 0.000000 9 H 3.407592 2.406262 2.481063 0.000000 10 C 4.289027 1.103800 4.667922 2.729857 0.000000 11 C 3.792670 4.000463 5.393275 4.695188 2.914508 12 H 2.154236 5.545004 4.303812 4.975102 4.659098 13 H 1.088387 5.895605 2.487740 4.305134 5.377336 14 H 4.316623 4.342176 5.875678 5.117876 3.247443 15 O 4.859708 3.630119 6.169835 4.982682 2.642725 16 S 5.130927 2.442109 5.890218 4.216898 1.837443 17 O 4.986998 2.961479 5.614376 4.195849 2.658499 18 H 4.045553 4.993492 5.894966 5.535945 3.937389 19 H 4.819386 1.768974 5.281008 3.383724 1.105648 11 12 13 14 15 11 C 0.000000 12 H 2.702943 0.000000 13 H 4.659989 2.479473 0.000000 14 H 1.110975 3.202170 5.152610 0.000000 15 O 1.435055 4.000782 5.801190 2.023115 0.000000 16 S 2.741475 4.930489 6.160968 3.360360 1.672312 17 O 3.432051 4.988307 5.929805 4.327945 2.613542 18 H 1.110355 2.440475 4.733215 1.811920 2.011769 19 H 3.038466 5.005350 5.889591 2.976579 2.829997 16 17 18 19 16 S 0.000000 17 O 1.458452 0.000000 18 H 3.460326 3.879783 0.000000 19 H 2.427793 3.578898 4.139220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614351 0.7922264 0.6623634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6363405097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771270902932E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084944 0.000045971 0.000131812 2 6 -0.000059987 0.000032525 0.000046987 3 6 -0.000028988 -0.000055439 -0.000061013 4 6 0.000024555 -0.000025625 -0.000093884 5 6 -0.000036853 -0.000051972 -0.000034047 6 6 -0.000049251 0.000039245 0.000080806 7 1 -0.000002815 0.000003880 -0.000021435 8 1 0.000002045 0.000018367 0.000019608 9 1 -0.000005027 0.000006956 0.000006425 10 6 -0.000019786 -0.000105372 -0.000085451 11 6 0.000119794 0.000010836 -0.000221938 12 1 -0.000002309 -0.000008133 -0.000004902 13 1 -0.000000392 0.000006148 0.000013458 14 1 0.000008715 -0.000072853 -0.000196201 15 8 -0.000166391 0.000107311 0.000317199 16 16 0.000102842 -0.000020830 0.000071927 17 8 0.000148036 0.000237886 -0.000044169 18 1 0.000056523 -0.000142905 0.000090758 19 1 -0.000005767 -0.000025995 -0.000015939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317199 RMS 0.000090253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219868477 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.68415 # 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 -2.811776 -1.074062 0.056550 2 6 0 -1.581849 -1.392561 0.633200 3 6 0 -0.534951 -0.456511 0.627809 4 6 0 -0.729156 0.804238 0.031532 5 6 0 -1.967477 1.110922 -0.552241 6 6 0 -3.006059 0.178846 -0.536360 7 1 0 0.892584 -1.869419 1.436782 8 1 0 -3.620078 -1.803989 0.062407 9 1 0 -1.431129 -2.372420 1.082383 10 6 0 0.789811 -0.794335 1.208309 11 6 0 0.356879 1.839576 0.018346 12 1 0 -2.120232 2.080258 -1.025648 13 1 0 -3.964094 0.423379 -0.991281 14 1 0 0.342133 2.440889 0.952612 15 8 0 1.698096 1.335938 -0.059300 16 16 0 2.082267 -0.290154 0.004564 17 8 0 1.800951 -0.991280 -1.243129 18 1 0 0.277515 2.518553 -0.856819 19 1 0 0.964634 -0.255648 2.158104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395237 0.000000 3 C 2.427269 1.404356 0.000000 4 C 2.804629 2.432080 1.408101 0.000000 5 C 2.420253 2.796678 2.429299 1.402956 0.000000 6 C 1.399667 2.421893 2.804522 2.428560 1.395590 7 H 4.032358 2.644988 2.165319 3.428296 4.584604 8 H 1.089119 2.156259 3.413706 3.893743 3.406698 9 H 2.155052 1.088396 2.163442 3.418802 3.885014 10 C 3.791599 2.512648 1.485295 2.499500 3.785787 11 C 4.304779 3.818825 2.537483 1.500524 2.501827 12 H 3.405748 3.886142 3.417927 2.163550 1.089522 13 H 2.160583 3.407590 3.892902 3.414093 2.156839 14 H 4.806760 4.301054 3.044618 2.162099 3.060668 15 O 5.114730 4.322303 2.944739 2.486465 3.705408 16 S 4.956699 3.877658 2.695540 3.017038 4.321281 17 O 4.793043 3.889083 3.040201 3.354114 4.370083 18 H 4.825437 4.579760 3.422751 2.177483 2.667242 19 H 4.398591 3.178440 2.151953 2.917977 4.220279 6 7 8 9 10 6 C 0.000000 7 H 4.825775 0.000000 8 H 2.160365 4.717765 0.000000 9 H 3.407299 2.403800 2.480919 0.000000 10 C 4.289474 1.103887 4.666864 2.727414 0.000000 11 C 3.791448 4.006942 5.393858 4.697878 2.922487 12 H 2.153940 5.544418 4.303577 4.974433 4.660708 13 H 1.088385 5.894043 2.487926 4.304937 5.377792 14 H 4.306305 4.372204 5.874570 5.131202 3.276045 15 O 4.867805 3.627868 6.177130 4.984717 2.640052 16 S 5.138445 2.441449 5.900151 4.223917 1.836747 17 O 4.997606 2.962800 5.634933 4.214486 2.659085 18 H 4.044599 4.989310 5.892418 5.531870 3.937313 19 H 4.818228 1.769111 5.273413 3.373067 1.105829 11 12 13 14 15 11 C 0.000000 12 H 2.698876 0.000000 13 H 4.657873 2.479164 0.000000 14 H 1.111146 3.179120 5.137378 0.000000 15 O 1.434762 4.008425 5.810487 2.020772 0.000000 16 S 2.740968 4.933679 6.169224 3.374234 1.672077 17 O 3.419124 4.985711 5.941417 4.327725 2.613039 18 H 1.110506 2.443317 4.732767 1.812249 2.013124 19 H 3.055796 5.010901 5.888299 3.018614 2.826303 16 17 18 19 16 S 0.000000 17 O 1.458579 0.000000 18 H 3.447890 3.845649 0.000000 19 H 2.426526 3.578961 4.154285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667900 0.7901309 0.6608271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5732668454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771702070020E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069634 0.000039082 0.000112502 2 6 -0.000049473 0.000029101 0.000038945 3 6 -0.000024095 -0.000048261 -0.000051875 4 6 0.000025667 -0.000011660 -0.000079844 5 6 -0.000031785 -0.000044226 -0.000024793 6 6 -0.000040254 0.000036285 0.000070991 7 1 -0.000002334 0.000005292 -0.000019411 8 1 0.000002498 0.000015832 0.000016517 9 1 -0.000003996 0.000006055 0.000005252 10 6 -0.000016570 -0.000092525 -0.000073889 11 6 0.000128253 0.000018677 -0.000200530 12 1 -0.000002099 -0.000006804 -0.000003639 13 1 0.000000463 0.000005470 0.000012031 14 1 0.000015213 -0.000086444 -0.000204544 15 8 -0.000194626 0.000113090 0.000279716 16 16 0.000085767 -0.000020624 0.000060070 17 8 0.000124346 0.000214664 -0.000031773 18 1 0.000057875 -0.000149188 0.000110054 19 1 -0.000005215 -0.000023816 -0.000015779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279716 RMS 0.000084986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262359000 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.94989 # 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 -2.817698 -1.071105 0.064933 2 6 0 -1.586087 -1.391588 0.636547 3 6 0 -0.535809 -0.459068 0.623733 4 6 0 -0.728600 0.800452 0.024914 5 6 0 -1.969012 1.109033 -0.554129 6 6 0 -3.010611 0.180704 -0.530812 7 1 0 0.889844 -1.878445 1.423901 8 1 0 -3.628347 -1.798311 0.076957 9 1 0 -1.436490 -2.370517 1.088182 10 6 0 0.788566 -0.801638 1.202575 11 6 0 0.357074 1.836336 0.001586 12 1 0 -2.120955 2.077535 -1.029557 13 1 0 -3.969964 0.427183 -0.981886 14 1 0 0.329361 2.459362 0.921404 15 8 0 1.700710 1.336097 -0.043835 16 16 0 2.085144 -0.290271 0.007394 17 8 0 1.807672 -0.980197 -1.247549 18 1 0 0.286362 2.494413 -0.890312 19 1 0 0.961669 -0.269694 2.156686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427727 1.404578 0.000000 4 C 2.805112 2.431957 1.407887 0.000000 5 C 2.420022 2.795969 2.429068 1.403258 0.000000 6 C 1.399697 2.421590 2.804804 2.429093 1.395445 7 H 4.030441 2.643329 2.165037 3.428268 4.583741 8 H 1.089095 2.156246 3.414137 3.894203 3.406510 9 H 2.154819 1.088419 2.163463 3.418581 3.884332 10 C 3.791040 2.511455 1.485390 2.501075 3.786939 11 C 4.305392 3.820803 2.540312 1.500762 2.499693 12 H 3.405480 3.885460 3.417662 2.163678 1.089549 13 H 2.160651 3.407363 3.893183 3.414588 2.156781 14 H 4.806425 4.310440 3.058490 2.162166 3.046819 15 O 5.120787 4.325069 2.944535 2.488612 3.711983 16 S 4.964964 3.884156 2.697733 3.017804 4.325453 17 O 4.808838 3.903416 3.043875 3.350008 4.371391 18 H 4.822924 4.575845 3.419261 2.176531 2.668147 19 H 4.393325 3.171833 2.151336 2.923470 4.223540 6 7 8 9 10 6 C 0.000000 7 H 4.824370 0.000000 8 H 2.160436 4.715372 0.000000 9 H 3.407012 2.401389 2.480773 0.000000 10 C 4.289916 1.103973 4.665780 2.724948 0.000000 11 C 3.790233 4.013281 5.394435 4.700550 2.930438 12 H 2.153649 5.543839 4.303347 4.973779 4.662335 13 H 1.088383 5.892492 2.488107 4.304741 5.378241 14 H 4.296118 4.402638 5.874039 5.145267 3.305155 15 O 4.875308 3.625609 6.183685 4.986228 2.637320 16 S 5.145698 2.440806 5.909569 4.230535 1.836047 17 O 5.007720 2.964103 5.654550 4.232401 2.659618 18 H 4.043825 4.984141 5.889655 5.527223 3.936538 19 H 4.817106 1.769241 5.265947 3.362487 1.106009 11 12 13 14 15 11 C 0.000000 12 H 2.694821 0.000000 13 H 4.655769 2.478865 0.000000 14 H 1.111303 3.155327 5.122154 0.000000 15 O 1.434454 4.015781 5.819159 2.018417 0.000000 16 S 2.740204 4.936906 6.177195 3.388019 1.671971 17 O 3.405500 4.983107 5.952510 4.326699 2.612582 18 H 1.110652 2.447110 4.732667 1.812565 2.014596 19 H 3.073329 5.016393 5.887043 3.061614 2.822595 16 17 18 19 16 S 0.000000 17 O 1.458722 0.000000 18 H 3.434524 3.809844 0.000000 19 H 2.425299 3.579016 4.168995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720909 0.7881616 0.6593771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5167216782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772089649159E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059168 0.000034419 0.000099053 2 6 -0.000042438 0.000026504 0.000033393 3 6 -0.000020417 -0.000043096 -0.000045512 4 6 0.000026764 -0.000000629 -0.000070490 5 6 -0.000027770 -0.000038269 -0.000018070 6 6 -0.000034286 0.000034320 0.000064141 7 1 -0.000002005 0.000006351 -0.000018031 8 1 0.000002591 0.000013908 0.000014356 9 1 -0.000003334 0.000005362 0.000004443 10 6 -0.000014304 -0.000083738 -0.000065946 11 6 0.000134373 0.000024546 -0.000184866 12 1 -0.000001881 -0.000005784 -0.000002735 13 1 0.000000993 0.000004988 0.000011019 14 1 0.000021091 -0.000099231 -0.000211229 15 8 -0.000216941 0.000118043 0.000249325 16 16 0.000074126 -0.000019886 0.000052274 17 8 0.000108950 0.000198395 -0.000022735 18 1 0.000058516 -0.000153906 0.000127413 19 1 -0.000004862 -0.000022297 -0.000015805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249325 RMS 0.000082202 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300893900 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 12.21564 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556640 -1.162957 -0.211503 2 6 0 -1.470046 -1.393693 0.560442 3 6 0 -0.531284 -0.326060 0.904009 4 6 0 -0.805968 1.011801 0.374707 5 6 0 -1.980073 1.183214 -0.479123 6 6 0 -2.820340 0.158496 -0.747982 7 1 0 0.860348 -1.616565 1.904136 8 1 0 -3.260934 -1.957616 -0.457923 9 1 0 -1.256396 -2.385582 0.957819 10 6 0 0.625311 -0.610855 1.579973 11 6 0 0.070854 2.040103 0.556339 12 1 0 -2.154135 2.181307 -0.882306 13 1 0 -3.703077 0.286545 -1.370786 14 1 0 0.847647 2.051231 1.313073 15 8 0 1.741524 1.136413 -0.436784 16 16 0 2.028607 -0.270985 -0.276195 17 8 0 1.777475 -1.375397 -1.139787 18 1 0 -0.006729 2.972472 0.010820 19 1 0 1.205081 0.141004 2.102462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352711 0.000000 3 C 2.459031 1.462584 0.000000 4 C 2.852730 2.502378 1.464746 0.000000 5 C 2.430754 2.825114 2.507977 1.461825 0.000000 6 C 1.450375 2.438147 2.864201 2.458914 1.352176 7 H 4.044440 2.699244 2.145297 3.467574 4.646147 8 H 1.090063 2.135968 3.459455 3.941773 3.392030 9 H 2.133720 1.089678 2.184105 3.476365 3.914692 10 C 3.693103 2.458210 1.369579 2.476738 3.774464 11 C 4.213419 3.763688 2.466206 1.363529 2.452089 12 H 3.434543 3.915370 3.480151 2.182975 1.090433 13 H 2.181585 3.396950 3.950981 3.459188 2.137246 14 H 4.923871 4.219674 2.778542 2.166884 3.458529 15 O 4.879761 4.208334 3.016986 2.676520 3.722132 16 S 4.671647 3.768422 2.819389 3.178683 4.269121 17 O 4.437499 3.665721 3.257081 3.829697 4.593706 18 H 4.863460 4.637540 3.457348 2.148355 2.708427 19 H 4.604920 3.448104 2.160880 2.790652 4.230365 6 7 8 9 10 6 C 0.000000 7 H 4.871555 0.000000 8 H 2.180869 4.762416 0.000000 9 H 3.439189 2.442848 2.491116 0.000000 10 C 4.228923 1.082487 4.590173 2.660366 0.000000 11 C 3.687913 3.976315 5.302009 4.637830 2.895311 12 H 2.133925 5.592423 4.305321 5.004845 4.645891 13 H 1.087890 5.930581 2.462736 4.306845 5.314813 14 H 4.613515 3.715137 6.007306 4.923262 2.684655 15 O 4.675871 3.719579 5.882011 4.830827 2.892436 16 S 4.890739 2.815894 5.554908 4.097018 2.351619 17 O 4.862741 3.188221 5.117567 3.824238 3.051082 18 H 4.051006 5.039418 5.925820 5.582761 3.962568 19 H 4.932480 1.802006 5.559233 3.708465 1.083707 11 12 13 14 15 11 C 0.000000 12 H 2.653340 0.000000 13 H 4.585993 2.495587 0.000000 14 H 1.084517 3.721196 5.570126 0.000000 15 O 2.143382 4.057887 5.589124 2.167466 0.000000 16 S 3.141184 4.886352 5.861840 3.051742 1.445329 17 O 4.177923 5.307918 5.731655 4.315424 2.608581 18 H 1.083015 2.456617 4.773471 1.809560 2.574461 19 H 2.698804 4.935180 6.014536 2.097584 2.779637 16 17 18 19 16 S 0.000000 17 O 1.424284 0.000000 18 H 3.839919 4.838516 0.000000 19 H 2.550675 3.624816 3.722991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487445 0.8073743 0.6867533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6970628454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.012933 0.005899 0.008282 Rot= 0.999984 -0.005554 -0.000730 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553492261889E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-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 -0.000048514 -0.000014234 -0.000110621 2 6 0.000061315 -0.000031873 0.000014391 3 6 -0.000350356 0.000119509 0.000082298 4 6 -0.000464866 -0.000011373 0.000172845 5 6 -0.000114542 0.000091096 0.000047165 6 6 -0.000066642 -0.000145749 -0.000079082 7 1 -0.000089091 0.000013345 0.000135335 8 1 0.000004250 -0.000005134 -0.000012773 9 1 0.000001725 -0.000008041 -0.000010059 10 6 -0.000617186 0.000090035 0.001210928 11 6 -0.000869237 0.000837718 0.000964800 12 1 -0.000020063 -0.000000547 -0.000010772 13 1 0.000004641 -0.000016334 -0.000018686 14 1 -0.000149009 0.000059771 -0.000108054 15 8 0.001657992 -0.000079027 -0.000835497 16 16 0.001138850 -0.000571309 -0.001533486 17 8 0.000204678 -0.000366883 -0.000119720 18 1 -0.000211666 0.000093773 0.000216033 19 1 -0.000072278 -0.000054742 -0.000005046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657992 RMS 0.000468326 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 = 0.000003240 at pt 16 Maximum DWI gradient std dev = 0.074663375 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.26571 # 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 -2.556293 -1.164200 -0.212172 2 6 0 -1.470705 -1.394460 0.559718 3 6 0 -0.532300 -0.325750 0.907185 4 6 0 -0.808592 1.015311 0.377315 5 6 0 -1.983120 1.183556 -0.479269 6 6 0 -2.820774 0.158237 -0.749146 7 1 0 0.850450 -1.614336 1.919456 8 1 0 -3.260266 -1.958684 -0.459865 9 1 0 -1.256148 -2.386403 0.956637 10 6 0 0.613996 -0.609642 1.593894 11 6 0 0.055047 2.048544 0.567936 12 1 0 -2.157413 2.181449 -0.882968 13 1 0 -3.702795 0.284332 -1.373475 14 1 0 0.847708 2.052732 1.307441 15 8 0 1.757619 1.132571 -0.444118 16 16 0 2.033736 -0.272213 -0.283466 17 8 0 1.779410 -1.378788 -1.140974 18 1 0 -0.031659 2.986466 0.033822 19 1 0 1.204532 0.143483 2.101623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351789 0.000000 3 C 2.460184 1.464062 0.000000 4 C 2.855210 2.505726 1.468178 0.000000 5 C 2.431425 2.826346 2.511004 1.463407 0.000000 6 C 1.451596 2.438581 2.866145 2.460156 1.351214 7 H 4.043805 2.699073 2.144096 3.470687 4.648786 8 H 1.090016 2.135516 3.460795 3.944138 3.391925 9 H 2.133137 1.089739 2.184649 3.479595 3.915984 10 C 3.690547 2.455899 1.366074 2.478769 3.776053 11 C 4.213002 3.765935 2.469279 1.360066 2.449279 12 H 3.435468 3.916636 3.483057 2.183463 1.090477 13 H 2.182049 3.396734 3.952929 3.460637 2.136701 14 H 4.923931 4.221050 2.778814 2.164418 3.458524 15 O 4.892729 4.220859 3.032565 2.697025 3.741252 16 S 4.676440 3.775116 2.829321 3.189542 4.277000 17 O 4.439261 3.668221 3.263104 3.838576 4.600010 18 H 4.864392 4.641113 3.461817 2.146407 2.705909 19 H 4.605159 3.449584 2.159502 2.790339 4.231298 6 7 8 9 10 6 C 0.000000 7 H 4.872509 0.000000 8 H 2.181328 4.762115 0.000000 9 H 3.439905 2.441488 2.491168 0.000000 10 C 4.228135 1.082272 4.587783 2.657144 0.000000 11 C 3.684877 3.984466 5.301467 4.641021 2.903613 12 H 2.133388 5.595428 4.305346 5.006166 4.648198 13 H 1.087956 5.931305 2.462039 4.306778 5.314052 14 H 4.612638 3.717790 6.007519 4.924957 2.687920 15 O 4.690848 3.735631 5.893665 4.840257 2.914905 16 S 4.895754 2.838014 5.558935 4.102559 2.377814 17 O 4.865970 3.206974 5.118449 3.824902 3.070712 18 H 4.048590 5.049863 5.926393 5.587368 3.972743 19 H 4.932565 1.802356 5.560104 3.710291 1.083383 11 12 13 14 15 11 C 0.000000 12 H 2.649107 0.000000 13 H 4.582892 2.495567 0.000000 14 H 1.084065 3.720916 5.569706 0.000000 15 O 2.182203 4.076790 5.603511 2.177749 0.000000 16 S 3.166387 4.893423 5.865632 3.056634 1.440648 17 O 4.200048 5.314172 5.733637 4.317190 2.606340 18 H 1.082817 2.450997 4.770665 1.807554 2.620471 19 H 2.702364 4.935967 6.014815 2.098400 2.786574 16 17 18 19 16 S 0.000000 17 O 1.422852 0.000000 18 H 3.871112 4.869862 0.000000 19 H 2.559107 3.627978 3.726462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396129 0.8037520 0.6844401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3045774862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000392 0.000183 0.000272 Rot= 1.000000 -0.000031 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585178480605E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010752 -0.000095322 -0.000141824 2 6 -0.000001256 -0.000062092 -0.000033532 3 6 -0.000347373 0.000139748 0.000271561 4 6 -0.000533293 0.000215868 0.000315865 5 6 -0.000306278 0.000087189 0.000048617 6 6 -0.000083900 -0.000131666 -0.000138801 7 1 -0.000126063 0.000025229 0.000191764 8 1 0.000008853 -0.000010984 -0.000022782 9 1 0.000003531 -0.000008987 -0.000014304 10 6 -0.001196011 0.000186537 0.001784051 11 6 -0.001667027 0.001155382 0.001450031 12 1 -0.000035850 0.000000230 -0.000007912 13 1 0.000005728 -0.000024921 -0.000028896 14 1 -0.000112201 0.000059271 -0.000098279 15 8 0.002652340 -0.000390968 -0.001230172 16 16 0.001771884 -0.000643295 -0.002446830 17 8 0.000329744 -0.000593094 -0.000201707 18 1 -0.000288596 0.000114794 0.000298972 19 1 -0.000063480 -0.000022920 0.000004178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652340 RMS 0.000733974 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 = 0.000001791 at pt 14 Maximum DWI gradient std dev = 0.039852369 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.53139 # 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 -2.555958 -1.165442 -0.213051 2 6 0 -1.471347 -1.395062 0.559058 3 6 0 -0.533729 -0.325157 0.910326 4 6 0 -0.811652 1.018644 0.380089 5 6 0 -1.986375 1.183923 -0.479103 6 6 0 -2.821315 0.157798 -0.750353 7 1 0 0.839798 -1.611573 1.935634 8 1 0 -3.259308 -1.959968 -0.462179 9 1 0 -1.255753 -2.387076 0.955385 10 6 0 0.602826 -0.607978 1.607717 11 6 0 0.039732 2.056678 0.579426 12 1 0 -2.161058 2.181599 -0.883265 13 1 0 -3.702462 0.282004 -1.376398 14 1 0 0.846591 2.054981 1.302897 15 8 0 1.773832 1.129182 -0.451243 16 16 0 2.039064 -0.273648 -0.290904 17 8 0 1.781421 -1.382474 -1.142275 18 1 0 -0.056925 3.000141 0.057285 19 1 0 1.202934 0.146164 2.101901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351022 0.000000 3 C 2.461192 1.465338 0.000000 4 C 2.857386 2.508627 1.471120 0.000000 5 C 2.432020 2.827401 2.513566 1.464753 0.000000 6 C 1.452609 2.438924 2.867778 2.461240 1.350420 7 H 4.043147 2.698746 2.143058 3.473478 4.651129 8 H 1.089971 2.135146 3.461959 3.946209 3.391857 9 H 2.132643 1.089792 2.185145 3.482402 3.917090 10 C 3.688343 2.453850 1.363121 2.480668 3.777523 11 C 4.212800 3.768061 2.472143 1.357241 2.446895 12 H 3.436250 3.917716 3.485541 2.183901 1.090513 13 H 2.182417 3.396529 3.954569 3.461888 2.136247 14 H 4.924080 4.222432 2.779290 2.162253 3.458317 15 O 4.906028 4.233640 3.048575 2.718098 3.760708 16 S 4.681409 3.781930 2.839872 3.201067 4.285334 17 O 4.441106 3.670858 3.269711 3.847985 4.606786 18 H 4.865216 4.644371 3.465924 2.144795 2.703541 19 H 4.605278 3.450728 2.158238 2.790056 4.232046 6 7 8 9 10 6 C 0.000000 7 H 4.873289 0.000000 8 H 2.181700 4.761676 0.000000 9 H 3.440481 2.440005 2.491213 0.000000 10 C 4.227487 1.082076 4.585676 2.654250 0.000000 11 C 3.682342 3.991925 5.301137 4.643983 2.911159 12 H 2.132926 5.598167 4.305350 5.007294 4.650353 13 H 1.088016 5.931889 2.461426 4.306690 5.313427 14 H 4.611797 3.720755 6.007804 4.926711 2.691409 15 O 4.706211 3.752511 5.905545 4.849851 2.937396 16 S 4.901073 2.861076 5.562891 4.107997 2.404021 17 O 4.869417 3.226866 5.119080 3.825419 3.090532 18 H 4.046361 5.059666 5.926869 5.591590 3.982164 19 H 4.932552 1.802540 5.560746 3.711730 1.083087 11 12 13 14 15 11 C 0.000000 12 H 2.645477 0.000000 13 H 4.580254 2.495509 0.000000 14 H 1.083713 3.720388 5.569196 0.000000 15 O 2.220277 4.096045 5.618132 2.189495 0.000000 16 S 3.191429 4.901036 5.869596 3.063447 1.436658 17 O 4.222026 5.320981 5.735701 4.320749 2.604994 18 H 1.082635 2.445817 4.767982 1.805885 2.666601 19 H 2.705741 4.936664 6.014975 2.099755 2.794780 16 17 18 19 16 S 0.000000 17 O 1.421516 0.000000 18 H 3.902832 4.901609 0.000000 19 H 2.569217 3.632638 3.729999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304857 0.8000285 0.6820494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9047733589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627764274293E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008109 -0.000141121 -0.000187797 2 6 -0.000033749 -0.000057299 -0.000050658 3 6 -0.000400400 0.000183024 0.000373248 4 6 -0.000631860 0.000321110 0.000415578 5 6 -0.000442969 0.000089976 0.000093018 6 6 -0.000109756 -0.000149409 -0.000178125 7 1 -0.000153127 0.000040065 0.000229852 8 1 0.000014633 -0.000016796 -0.000032476 9 1 0.000005923 -0.000007845 -0.000017079 10 6 -0.001492838 0.000302864 0.002086183 11 6 -0.002031105 0.001286227 0.001705446 12 1 -0.000049112 0.000000970 -0.000002202 13 1 0.000006995 -0.000031100 -0.000037603 14 1 -0.000110423 0.000065012 -0.000081830 15 8 0.003222129 -0.000469381 -0.001407193 16 16 0.002190450 -0.000766996 -0.003006662 17 8 0.000410977 -0.000772241 -0.000267261 18 1 -0.000333017 0.000126402 0.000346714 19 1 -0.000070860 -0.000003462 0.000018846 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222129 RMS 0.000887696 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 = 0.000001224 at pt 14 Maximum DWI gradient std dev = 0.022589613 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.79710 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555610 -1.166716 -0.214184 2 6 0 -1.471993 -1.395488 0.558470 3 6 0 -0.535602 -0.324255 0.913481 4 6 0 -0.815201 1.021842 0.383062 5 6 0 -1.989938 1.184323 -0.478565 6 6 0 -2.821991 0.157174 -0.751615 7 1 0 0.828569 -1.608126 1.952515 8 1 0 -3.257988 -1.961522 -0.464961 9 1 0 -1.255220 -2.387569 0.954105 10 6 0 0.591803 -0.605742 1.621365 11 6 0 0.024946 2.064411 0.590780 12 1 0 -2.165230 2.181795 -0.883041 13 1 0 -3.702104 0.279532 -1.379568 14 1 0 0.844257 2.057782 1.299615 15 8 0 1.790220 1.126211 -0.458074 16 16 0 2.044604 -0.275292 -0.298533 17 8 0 1.783521 -1.386472 -1.143700 18 1 0 -0.082092 3.013275 0.080916 19 1 0 1.200282 0.149266 2.103195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350391 0.000000 3 C 2.462072 1.466424 0.000000 4 C 2.859285 2.511100 1.473600 0.000000 5 C 2.432543 2.828274 2.515689 1.465881 0.000000 6 C 1.453436 2.439175 2.869127 2.462183 1.349779 7 H 4.042535 2.698362 2.142166 3.475901 4.653160 8 H 1.089928 2.134850 3.462966 3.948014 3.391825 9 H 2.132228 1.089837 2.185581 3.484794 3.918006 10 C 3.686480 2.452080 1.360653 2.482354 3.778813 11 C 4.212768 3.769983 2.474687 1.354970 2.444956 12 H 3.436902 3.918608 3.487616 2.184282 1.090541 13 H 2.182705 3.396333 3.955929 3.462961 2.135876 14 H 4.924233 4.223669 2.779786 2.160334 3.457964 15 O 4.919678 4.246688 3.065038 2.739821 3.780660 16 S 4.686547 3.788898 2.851112 3.213349 4.294231 17 O 4.443011 3.673668 3.276985 3.858022 4.614150 18 H 4.865973 4.647264 3.469573 2.143489 2.701473 19 H 4.605298 3.451592 2.157066 2.789698 4.232532 6 7 8 9 10 6 C 0.000000 7 H 4.873929 0.000000 8 H 2.182004 4.761200 0.000000 9 H 3.440926 2.438550 2.491254 0.000000 10 C 4.226945 1.081893 4.583862 2.651723 0.000000 11 C 3.680302 3.998457 5.300980 4.646607 2.917730 12 H 2.132533 5.600599 4.305345 5.008225 4.652273 13 H 1.088070 5.932371 2.460908 4.306589 5.312904 14 H 4.610990 3.723628 6.008074 4.928319 2.694739 15 O 4.722042 3.769921 5.917647 4.859589 2.959718 16 S 4.906736 2.884858 5.566737 4.113351 2.430193 17 O 4.873122 3.247708 5.119393 3.825824 3.110517 18 H 4.044436 5.068484 5.927302 5.595337 3.990539 19 H 4.932411 1.802582 5.561207 3.712873 1.082795 11 12 13 14 15 11 C 0.000000 12 H 2.642499 0.000000 13 H 4.578097 2.495421 0.000000 14 H 1.083403 3.719728 5.568626 0.000000 15 O 2.257545 4.115877 5.633085 2.202757 0.000000 16 S 3.216226 4.909342 5.873766 3.072156 1.433309 17 O 4.243772 5.328519 5.737882 4.326071 2.604554 18 H 1.082479 2.441318 4.765590 1.804526 2.712392 19 H 2.708615 4.937150 6.014981 2.101173 2.804023 16 17 18 19 16 S 0.000000 17 O 1.420279 0.000000 18 H 3.934652 4.933353 0.000000 19 H 2.580975 3.638817 3.733181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214246 0.7961961 0.6795757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4988548543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675869864995E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025744 -0.000170646 -0.000232446 2 6 -0.000054521 -0.000038115 -0.000054642 3 6 -0.000451515 0.000226132 0.000434487 4 6 -0.000711373 0.000375517 0.000482924 5 6 -0.000546456 0.000091354 0.000148362 6 6 -0.000133500 -0.000166684 -0.000200919 7 1 -0.000167066 0.000053505 0.000247685 8 1 0.000020872 -0.000021722 -0.000041095 9 1 0.000008161 -0.000005442 -0.000018108 10 6 -0.001622540 0.000414465 0.002183350 11 6 -0.002163471 0.001291199 0.001794897 12 1 -0.000060201 0.000002016 0.000005884 13 1 0.000007469 -0.000034841 -0.000042995 14 1 -0.000110139 0.000068488 -0.000058676 15 8 0.003500538 -0.000481246 -0.001437728 16 16 0.002422478 -0.000856009 -0.003293530 17 8 0.000459256 -0.000884264 -0.000313605 18 1 -0.000345260 0.000122631 0.000362658 19 1 -0.000078478 0.000013662 0.000033497 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500538 RMS 0.000959337 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 = 0.000000839 at pt 33 Maximum DWI gradient std dev = 0.015877322 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.06283 # 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 -2.555211 -1.168039 -0.215584 2 6 0 -1.472647 -1.395743 0.557951 3 6 0 -0.537897 -0.323052 0.916697 4 6 0 -0.819236 1.024952 0.386246 5 6 0 -1.993852 1.184766 -0.477654 6 6 0 -2.822808 0.156389 -0.752925 7 1 0 0.816999 -1.603998 1.969797 8 1 0 -3.256265 -1.963356 -0.468256 9 1 0 -1.254557 -2.387880 0.952830 10 6 0 0.580934 -0.602927 1.634762 11 6 0 0.010632 2.071733 0.601966 12 1 0 -2.170004 2.182074 -0.882218 13 1 0 -3.701765 0.276922 -1.382933 14 1 0 0.840830 2.060976 1.297551 15 8 0 1.806808 1.123535 -0.464594 16 16 0 2.050337 -0.277126 -0.306316 17 8 0 1.785714 -1.390719 -1.145253 18 1 0 -0.106793 3.025691 0.104340 19 1 0 1.196691 0.152872 2.105346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349870 0.000000 3 C 2.462848 1.467352 0.000000 4 C 2.860947 2.513204 1.475685 0.000000 5 C 2.433001 2.828985 2.517447 1.466829 0.000000 6 C 1.454115 2.439353 2.870248 2.463009 1.349259 7 H 4.041998 2.697991 2.141397 3.477970 4.654901 8 H 1.089886 2.134614 3.463845 3.949591 3.391821 9 H 2.131878 1.089875 2.185959 3.486824 3.918754 10 C 3.684906 2.450566 1.358576 2.483799 3.779903 11 C 4.212844 3.771663 2.476880 1.353132 2.443409 12 H 3.437447 3.919333 3.489345 2.184607 1.090562 13 H 2.182934 3.396145 3.957061 3.463887 2.135573 14 H 4.924348 4.224700 2.780203 2.158620 3.457531 15 O 4.933612 4.259952 3.081919 2.762201 3.801176 16 S 4.691805 3.796009 2.863010 3.226376 4.303714 17 O 4.444941 3.676663 3.284923 3.868685 4.622114 18 H 4.866669 4.649774 3.472731 2.142429 2.699763 19 H 4.605246 3.452247 2.155965 2.789228 4.232760 6 7 8 9 10 6 C 0.000000 7 H 4.874461 0.000000 8 H 2.182256 4.760748 0.000000 9 H 3.441266 2.437219 2.491293 0.000000 10 C 4.226472 1.081720 4.582309 2.649550 0.000000 11 C 3.678676 4.004021 5.300937 4.648865 2.923305 12 H 2.132199 5.602724 4.305336 5.008984 4.653931 13 H 1.088119 5.932780 2.460478 4.306482 5.312450 14 H 4.610222 3.726194 6.008287 4.929685 2.697709 15 O 4.738339 3.787534 5.929893 4.869402 2.981733 16 S 4.912732 2.909020 5.570425 4.118623 2.456232 17 O 4.877083 3.269163 5.119355 3.826163 3.130590 18 H 4.042838 5.076154 5.927701 5.598575 3.997753 19 H 4.932149 1.802535 5.561535 3.713802 1.082515 11 12 13 14 15 11 C 0.000000 12 H 2.640104 0.000000 13 H 4.576358 2.495317 0.000000 14 H 1.083136 3.719029 5.568034 0.000000 15 O 2.294096 4.136417 5.648405 2.217446 0.000000 16 S 3.240758 4.918395 5.878159 3.082535 1.430458 17 O 4.265238 5.336829 5.740204 4.332932 2.604845 18 H 1.082339 2.437587 4.763563 1.803445 2.757490 19 H 2.710888 4.937391 6.014844 2.102387 2.814075 16 17 18 19 16 S 0.000000 17 O 1.419130 0.000000 18 H 3.966163 4.964649 0.000000 19 H 2.594171 3.646370 3.735798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124977 0.7922655 0.6770261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0893669228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725876755115E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043935 -0.000188781 -0.000272554 2 6 -0.000066693 -0.000014012 -0.000050682 3 6 -0.000495600 0.000264134 0.000469248 4 6 -0.000771807 0.000397490 0.000525256 5 6 -0.000623444 0.000092882 0.000204239 6 6 -0.000154204 -0.000179853 -0.000210479 7 1 -0.000170072 0.000064410 0.000249692 8 1 0.000027066 -0.000025590 -0.000048481 9 1 0.000009983 -0.000002605 -0.000017823 10 6 -0.001640005 0.000509967 0.002146637 11 6 -0.002151475 0.001223580 0.001776491 12 1 -0.000069433 0.000003331 0.000014943 13 1 0.000007087 -0.000036723 -0.000045420 14 1 -0.000110629 0.000069254 -0.000034828 15 8 0.003583535 -0.000465076 -0.001380590 16 16 0.002518682 -0.000914063 -0.003380470 17 8 0.000483242 -0.000937713 -0.000345745 18 1 -0.000335517 0.000111344 0.000355126 19 1 -0.000084652 0.000028022 0.000045439 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583535 RMS 0.000975615 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= -0.0002775348 Current lowest Hessian eigenvalue = 0.0000112872 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012445570 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32856 # 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 -2.554728 -1.169423 -0.217263 2 6 0 -1.473313 -1.395839 0.557501 3 6 0 -0.540602 -0.321557 0.920019 4 6 0 -0.823762 1.028017 0.389654 5 6 0 -1.998161 1.185263 -0.476363 6 6 0 -2.823776 0.155462 -0.754270 7 1 0 0.805310 -1.599210 1.987195 8 1 0 -3.254097 -1.965477 -0.472107 9 1 0 -1.253772 -2.388008 0.951586 10 6 0 0.570233 -0.599536 1.647842 11 6 0 -0.003257 2.078649 0.612944 12 1 0 -2.175452 2.182465 -0.880732 13 1 0 -3.701486 0.274180 -1.386432 14 1 0 0.836406 2.064442 1.296649 15 8 0 1.823619 1.121054 -0.470799 16 16 0 2.056249 -0.279143 -0.314207 17 8 0 1.788000 -1.395152 -1.146947 18 1 0 -0.130745 3.037292 0.127221 19 1 0 1.192264 0.157038 2.108214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349438 0.000000 3 C 2.463532 1.468145 0.000000 4 C 2.862400 2.514988 1.477436 0.000000 5 C 2.433402 2.829563 2.518902 1.467625 0.000000 6 C 1.454677 2.439473 2.871180 2.463731 1.348838 7 H 4.041560 2.697685 2.140734 3.479703 4.656378 8 H 1.089846 2.134426 3.464613 3.950970 3.391836 9 H 2.131582 1.089908 2.186282 3.488539 3.919364 10 C 3.683581 2.449289 1.356817 2.484993 3.780793 11 C 4.212982 3.773089 2.478713 1.351634 2.442205 12 H 3.437906 3.919920 3.490783 2.184879 1.090577 13 H 2.183118 3.395968 3.958006 3.464686 2.135326 14 H 4.924389 4.225480 2.780466 2.157076 3.457065 15 O 4.947776 4.273395 3.099200 2.785258 3.822323 16 S 4.697138 3.803247 2.875543 3.240147 4.313817 17 O 4.446858 3.679851 3.293530 3.879973 4.630684 18 H 4.867321 4.651911 3.475395 2.141572 2.698438 19 H 4.605137 3.452743 2.154921 2.788622 4.232741 6 7 8 9 10 6 C 0.000000 7 H 4.874912 0.000000 8 H 2.182469 4.760368 0.000000 9 H 3.441525 2.436085 2.491331 0.000000 10 C 4.226045 1.081559 4.580991 2.647716 0.000000 11 C 3.677397 4.008615 5.300966 4.650751 2.927897 12 H 2.131914 5.604553 4.305330 5.009601 4.655320 13 H 1.088163 5.933141 2.460124 4.306376 5.312042 14 H 4.609491 3.728293 6.008408 4.930743 2.700179 15 O 4.755103 3.805066 5.942211 4.879245 3.003339 16 S 4.919062 2.933237 5.573906 4.123807 2.482042 17 O 4.881298 3.290921 5.118928 3.826484 3.150683 18 H 4.041582 5.082603 5.928087 5.601307 4.003770 19 H 4.931774 1.802438 5.561766 3.714585 1.082252 11 12 13 14 15 11 C 0.000000 12 H 2.638233 0.000000 13 H 4.574987 2.495208 0.000000 14 H 1.082908 3.718361 5.567444 0.000000 15 O 2.330014 4.157789 5.664130 2.233483 0.000000 16 S 3.265020 4.928261 5.882801 3.094393 1.428001 17 O 4.286386 5.345948 5.742689 4.341139 2.605712 18 H 1.082209 2.434651 4.761946 1.802603 2.801630 19 H 2.712507 4.937374 6.014571 2.103204 2.824756 16 17 18 19 16 S 0.000000 17 O 1.418058 0.000000 18 H 3.997066 4.995161 0.000000 19 H 2.608610 3.655169 3.737720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037549 0.7882459 0.6744041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6781202640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775432843301E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062936 -0.000198860 -0.000305730 2 6 -0.000072883 0.000009497 -0.000042727 3 6 -0.000528964 0.000293862 0.000486549 4 6 -0.000812833 0.000400315 0.000548158 5 6 -0.000679062 0.000094631 0.000254427 6 6 -0.000171215 -0.000187052 -0.000209445 7 1 -0.000164672 0.000072134 0.000240038 8 1 0.000032866 -0.000028318 -0.000054504 9 1 0.000011335 0.000000181 -0.000016682 10 6 -0.001585983 0.000583044 0.002026692 11 6 -0.002056029 0.001119303 0.001689208 12 1 -0.000076918 0.000004741 0.000023942 13 1 0.000005968 -0.000037195 -0.000045362 14 1 -0.000110016 0.000067599 -0.000013128 15 8 0.003537935 -0.000442376 -0.001275627 16 16 0.002519116 -0.000945371 -0.003323274 17 8 0.000489053 -0.000943019 -0.000368119 18 1 -0.000312246 0.000097250 0.000331736 19 1 -0.000088388 0.000039633 0.000053848 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537935 RMS 0.000955564 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 = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010550156 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.59429 # 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 -2.554132 -1.170879 -0.219229 2 6 0 -1.473988 -1.395787 0.557119 3 6 0 -0.543707 -0.319778 0.923477 4 6 0 -0.828782 1.031070 0.393291 5 6 0 -2.002898 1.185825 -0.474689 6 6 0 -2.824904 0.154412 -0.755635 7 1 0 0.793704 -1.593806 2.004445 8 1 0 -3.251446 -1.967885 -0.476551 9 1 0 -1.252871 -2.387961 0.950388 10 6 0 0.559718 -0.595595 1.660547 11 6 0 -0.016768 2.085185 0.623668 12 1 0 -2.181639 2.182993 -0.878531 13 1 0 -3.701312 0.271312 -1.390005 14 1 0 0.831084 2.068099 1.296816 15 8 0 1.840668 1.118680 -0.476693 16 16 0 2.062329 -0.281340 -0.322153 17 8 0 1.790374 -1.399704 -1.148802 18 1 0 -0.153758 3.048041 0.149270 19 1 0 1.187094 0.161786 2.111676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349078 0.000000 3 C 2.464135 1.468821 0.000000 4 C 2.863668 2.516499 1.478904 0.000000 5 C 2.433757 2.830035 2.520109 1.468294 0.000000 6 C 1.455144 2.439551 2.871956 2.464359 1.348495 7 H 4.041237 2.697479 2.140165 3.481128 4.657621 8 H 1.089808 2.134275 3.465284 3.952172 3.391868 9 H 2.131331 1.089937 2.186554 3.489983 3.919864 10 C 3.682468 2.448228 1.355320 2.485942 3.781493 11 C 4.213151 3.774266 2.480201 1.350406 2.441300 12 H 3.438297 3.920399 3.491980 2.185105 1.090587 13 H 2.183267 3.395804 3.958796 3.465373 2.135123 14 H 4.924333 4.225992 2.780537 2.155676 3.456601 15 O 4.962120 4.286987 3.116871 2.809005 3.844153 16 S 4.702508 3.810597 2.888684 3.254659 4.324570 17 O 4.448730 3.683238 3.302804 3.891876 4.639860 18 H 4.867943 4.653703 3.477594 2.140881 2.697497 19 H 4.604985 3.453120 2.153925 2.787876 4.232492 6 7 8 9 10 6 C 0.000000 7 H 4.875308 0.000000 8 H 2.182652 4.760097 0.000000 9 H 3.441723 2.435198 2.491370 0.000000 10 C 4.225649 1.081407 4.579885 2.646202 0.000000 11 C 3.676409 4.012279 5.301038 4.652282 2.931558 12 H 2.131674 5.606106 4.305330 5.010108 4.656448 13 H 1.088202 5.933475 2.459834 4.306279 5.311664 14 H 4.608796 3.729836 6.008415 4.931465 2.702073 15 O 4.772335 3.822271 5.954538 4.889078 3.024462 16 S 4.925731 2.957200 5.577140 4.128894 2.507528 17 O 4.885759 3.312702 5.118076 3.826825 3.170733 18 H 4.040664 5.087838 5.928477 5.603566 4.008626 19 H 4.931293 1.802320 5.561930 3.715270 1.082009 11 12 13 14 15 11 C 0.000000 12 H 2.636823 0.000000 13 H 4.573935 2.495103 0.000000 14 H 1.082716 3.717773 5.566872 0.000000 15 O 2.365374 4.180095 5.680292 2.250776 0.000000 16 S 3.289021 4.939004 5.887724 3.107553 1.425858 17 O 4.307188 5.355899 5.745354 4.350511 2.607014 18 H 1.082086 2.432485 4.760749 1.801961 2.844644 19 H 2.713469 4.937102 6.014174 2.103513 2.835924 16 17 18 19 16 S 0.000000 17 O 1.417056 0.000000 18 H 4.027165 5.024647 0.000000 19 H 2.624105 3.665095 3.738902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952341 0.7841460 0.6717116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2664666691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823070146282E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081747 -0.000202938 -0.000330581 2 6 -0.000074733 0.000029779 -0.000033590 3 6 -0.000550351 0.000314353 0.000491117 4 6 -0.000835547 0.000391908 0.000555667 5 6 -0.000716881 0.000096215 0.000296089 6 6 -0.000184489 -0.000188237 -0.000200039 7 1 -0.000153505 0.000076522 0.000222635 8 1 0.000038009 -0.000029905 -0.000059042 9 1 0.000012284 0.000002655 -0.000015124 10 6 -0.001488850 0.000631515 0.001859758 11 6 -0.001916383 0.001002092 0.001560442 12 1 -0.000082696 0.000006020 0.000032157 13 1 0.000004324 -0.000036617 -0.000043401 14 1 -0.000107822 0.000064355 0.000004745 15 8 0.003410249 -0.000421693 -0.001149183 16 16 0.002455164 -0.000956025 -0.003165342 17 8 0.000481226 -0.000911682 -0.000384289 18 1 -0.000282171 0.000083250 0.000299112 19 1 -0.000089576 0.000048433 0.000058869 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410249 RMS 0.000912642 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009169600 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.86003 # 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 -2.553400 -1.172410 -0.221484 2 6 0 -1.474670 -1.395599 0.556800 3 6 0 -0.547196 -0.317729 0.927091 4 6 0 -0.834290 1.034141 0.397158 5 6 0 -2.008092 1.186463 -0.472629 6 6 0 -2.826203 0.153256 -0.756996 7 1 0 0.782355 -1.587850 2.021308 8 1 0 -3.248287 -1.970578 -0.481610 9 1 0 -1.251851 -2.387748 0.949242 10 6 0 0.549410 -0.591141 1.672827 11 6 0 -0.029945 2.091381 0.634083 12 1 0 -2.188619 2.183675 -0.875580 13 1 0 -3.701285 0.268326 -1.393590 14 1 0 0.824961 2.071902 1.297925 15 8 0 1.857966 1.116340 -0.482287 16 16 0 2.068572 -0.283721 -0.330092 17 8 0 1.792830 -1.404311 -1.150846 18 1 0 -0.175739 3.057959 0.170265 19 1 0 1.181270 0.167112 2.115629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348777 0.000000 3 C 2.464662 1.469397 0.000000 4 C 2.864773 2.517778 1.480136 0.000000 5 C 2.434074 2.830426 2.521116 1.468858 0.000000 6 C 1.455535 2.439601 2.872602 2.464902 1.348216 7 H 4.041036 2.697388 2.139679 3.482275 4.658662 8 H 1.089773 2.134154 3.465867 3.953219 3.391912 9 H 2.131121 1.089962 2.186780 3.491200 3.920281 10 C 3.681538 2.447360 1.354040 2.486664 3.782021 11 C 4.213330 3.775213 2.481373 1.349393 2.440646 12 H 3.438636 3.920796 3.492981 2.185291 1.090592 13 H 2.183389 3.395656 3.959456 3.465964 2.134958 14 H 4.924174 4.226243 2.780408 2.154401 3.456162 15 O 4.976600 4.300698 3.134917 2.833448 3.866707 16 S 4.707886 3.818038 2.902397 3.269902 4.336006 17 O 4.450529 3.686825 3.312733 3.904372 4.649634 18 H 4.868548 4.655192 3.479373 2.140330 2.696911 19 H 4.604800 3.453409 2.152973 2.787000 4.232044 6 7 8 9 10 6 C 0.000000 7 H 4.875665 0.000000 8 H 2.182810 4.759953 0.000000 9 H 3.441879 2.434575 2.491410 0.000000 10 C 4.225273 1.081264 4.578968 2.644980 0.000000 11 C 3.675661 4.015092 5.301132 4.653491 2.934377 12 H 2.131474 5.607410 4.305337 5.010531 4.657337 13 H 1.088238 5.933796 2.459594 4.306195 5.311309 14 H 4.608134 3.730802 6.008305 4.931856 2.703383 15 O 4.790035 3.838955 5.966815 4.898864 3.045050 16 S 4.932749 2.980635 5.580092 4.133864 2.532597 17 O 4.890459 3.334262 5.116775 3.827218 3.190684 18 H 4.040058 5.091940 5.928884 5.605404 4.012415 19 H 4.930721 1.802200 5.562045 3.715892 1.081790 11 12 13 14 15 11 C 0.000000 12 H 2.635806 0.000000 13 H 4.573152 2.495006 0.000000 14 H 1.082557 3.717295 5.566331 0.000000 15 O 2.400250 4.203419 5.696918 2.269219 0.000000 16 S 3.312781 4.950684 5.892964 3.121853 1.423970 17 O 4.327625 5.366688 5.748211 4.360883 2.608619 18 H 1.081969 2.431018 4.759954 1.801480 2.886463 19 H 2.713822 4.936599 6.013668 2.103288 2.847476 16 17 18 19 16 S 0.000000 17 O 1.416118 0.000000 18 H 4.056368 5.052964 0.000000 19 H 2.640475 3.676035 3.739374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869640 0.7799750 0.6689492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8554099698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867935344144E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098931 -0.000202227 -0.000346413 2 6 -0.000073162 0.000045911 -0.000025335 3 6 -0.000559599 0.000325951 0.000485221 4 6 -0.000841678 0.000376993 0.000550760 5 6 -0.000739601 0.000097085 0.000328289 6 6 -0.000194368 -0.000184270 -0.000184196 7 1 -0.000138935 0.000077796 0.000200806 8 1 0.000042290 -0.000030404 -0.000061984 9 1 0.000012955 0.000004708 -0.000013509 10 6 -0.001368454 0.000656186 0.001671195 11 6 -0.001757901 0.000886667 0.001409707 12 1 -0.000086818 0.000006972 0.000039158 13 1 0.000002348 -0.000035291 -0.000040082 14 1 -0.000104094 0.000060379 0.000018108 15 8 0.003233019 -0.000405690 -0.001017739 16 16 0.002350318 -0.000951574 -0.002941018 17 8 0.000463393 -0.000854494 -0.000396474 18 1 -0.000250141 0.000070798 0.000262446 19 1 -0.000088503 0.000054504 0.000061058 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233019 RMS 0.000856364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008099472 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.12576 # 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 -2.552519 -1.174016 -0.224019 2 6 0 -1.475348 -1.395288 0.556533 3 6 0 -0.551048 -0.315422 0.930860 4 6 0 -0.840276 1.037250 0.401244 5 6 0 -2.013767 1.187182 -0.470180 6 6 0 -2.827686 0.152010 -0.758327 7 1 0 0.771399 -1.581423 2.037586 8 1 0 -3.244606 -1.973543 -0.487280 9 1 0 -1.250704 -2.387380 0.948135 10 6 0 0.539331 -0.586227 1.684642 11 6 0 -0.042834 2.097289 0.644135 12 1 0 -2.196430 2.184520 -0.871860 13 1 0 -3.701445 0.265232 -1.397120 14 1 0 0.818133 2.075844 1.299820 15 8 0 1.875517 1.113969 -0.487595 16 16 0 2.074972 -0.286295 -0.337956 17 8 0 1.795355 -1.408906 -1.153106 18 1 0 -0.196681 3.067107 0.190042 19 1 0 1.174879 0.172983 2.119984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348525 0.000000 3 C 2.465120 1.469885 0.000000 4 C 2.865734 2.518863 1.481172 0.000000 5 C 2.434360 2.830757 2.521960 1.469333 0.000000 6 C 1.455866 2.439632 2.873139 2.465370 1.347989 7 H 4.040949 2.697413 2.139267 3.483182 4.659529 8 H 1.089740 2.134056 3.466373 3.954131 3.391967 9 H 2.130944 1.089984 2.186968 3.492225 3.920635 10 C 3.680763 2.446659 1.352940 2.487188 3.782399 11 C 4.213508 3.775959 2.482271 1.348552 2.440199 12 H 3.438933 3.921134 3.493822 2.185447 1.090594 13 H 2.183491 3.395526 3.960007 3.466470 2.134823 14 H 4.923919 4.226262 2.780098 2.153239 3.455760 15 O 4.991177 4.314495 3.153315 2.858575 3.890012 16 S 4.713247 3.825539 2.916629 3.285858 4.348150 17 O 4.452233 3.690603 3.323286 3.917427 4.659986 18 H 4.869143 4.656423 3.480789 2.139893 2.696630 19 H 4.604591 3.453630 2.152064 2.786014 4.231432 6 7 8 9 10 6 C 0.000000 7 H 4.875995 0.000000 8 H 2.182948 4.759937 0.000000 9 H 3.442003 2.434208 2.491450 0.000000 10 C 4.224913 1.081129 4.578216 2.644016 0.000000 11 C 3.675107 4.017163 5.301237 4.654420 2.936466 12 H 2.131307 5.608495 4.305352 5.010893 4.658018 13 H 1.088270 5.934111 2.459395 4.306124 5.310972 14 H 4.607505 3.731230 6.008087 4.931951 2.704152 15 O 4.808199 3.854965 5.978995 4.908567 3.065073 16 S 4.940129 3.003308 5.582742 4.138685 2.557157 17 O 4.895387 3.355408 5.115012 3.827676 3.210484 18 H 4.039726 5.095040 5.929314 5.606880 4.015270 19 H 4.930075 1.802089 5.562126 3.716469 1.081594 11 12 13 14 15 11 C 0.000000 12 H 2.635114 0.000000 13 H 4.572592 2.494922 0.000000 14 H 1.082427 3.716934 5.565824 0.000000 15 O 2.434708 4.227824 5.714026 2.288693 0.000000 16 S 3.336327 4.963351 5.898559 3.137141 1.422292 17 O 4.347691 5.378304 5.751269 4.372104 2.610408 18 H 1.081858 2.430143 4.759513 1.801127 2.927105 19 H 2.713653 4.935903 6.013075 2.102574 2.859339 16 17 18 19 16 S 0.000000 17 O 1.415242 0.000000 18 H 4.084666 5.080054 0.000000 19 H 2.657550 3.687883 3.739226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789671 0.7757423 0.6661170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4457218358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909596809618E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.75D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113132 -0.000197607 -0.000353073 2 6 -0.000068680 0.000057900 -0.000019478 3 6 -0.000557192 0.000329627 0.000470141 4 6 -0.000833330 0.000358479 0.000535705 5 6 -0.000749516 0.000096742 0.000351046 6 6 -0.000201470 -0.000176296 -0.000163559 7 1 -0.000122891 0.000076469 0.000177162 8 1 0.000045559 -0.000029912 -0.000063270 9 1 0.000013480 0.000006321 -0.000012120 10 6 -0.001238506 0.000659995 0.001478178 11 6 -0.001596559 0.000781158 0.001250987 12 1 -0.000089365 0.000007461 0.000044723 13 1 0.000000191 -0.000033455 -0.000035867 14 1 -0.000099180 0.000056332 0.000026990 15 8 0.003029046 -0.000394209 -0.000890823 16 16 0.002221628 -0.000936361 -0.002677535 17 8 0.000438572 -0.000781079 -0.000405797 18 1 -0.000219278 0.000060380 0.000225518 19 1 -0.000085641 0.000058057 0.000061071 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029046 RMS 0.000793418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007247230 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.39150 # 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 -2.551483 -1.175693 -0.226815 2 6 0 -1.476008 -1.394864 0.556298 3 6 0 -0.555227 -0.312874 0.934770 4 6 0 -0.846718 1.040416 0.405530 5 6 0 -2.019935 1.187984 -0.467345 6 6 0 -2.829369 0.150689 -0.759595 7 1 0 0.760937 -1.574610 2.053124 8 1 0 -3.240412 -1.976760 -0.493528 9 1 0 -1.249408 -2.386871 0.947042 10 6 0 0.529501 -0.580912 1.695956 11 6 0 -0.055483 2.102970 0.653773 12 1 0 -2.205099 2.185524 -0.867369 13 1 0 -3.701836 0.262042 -1.400530 14 1 0 0.810695 2.079944 1.302329 15 8 0 1.893320 1.111516 -0.492629 16 16 0 2.081526 -0.289069 -0.345676 17 8 0 1.797938 -1.413430 -1.155610 18 1 0 -0.216646 3.075572 0.208509 19 1 0 1.168001 0.179347 2.124669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348313 0.000000 3 C 2.465517 1.470300 0.000000 4 C 2.866570 2.519786 1.482043 0.000000 5 C 2.434619 2.831043 2.522670 1.469736 0.000000 6 C 1.456148 2.439650 2.873583 2.465772 1.347803 7 H 4.040963 2.697539 2.138921 3.483888 4.660250 8 H 1.089710 2.133977 3.466810 3.954924 3.392028 9 H 2.130795 1.090003 2.187122 3.493091 3.920942 10 C 3.680118 2.446100 1.351992 2.487545 3.782656 11 C 4.213678 3.776538 2.482943 1.347850 2.439913 12 H 3.439197 3.921426 3.494535 2.185577 1.090593 13 H 2.183576 3.395412 3.960467 3.466903 2.134712 14 H 4.923585 4.226093 2.779643 2.152181 3.455402 15 O 5.005822 4.328344 3.172024 2.884364 3.914084 16 S 4.718580 3.833065 2.931309 3.302492 4.361016 17 O 4.453834 3.694550 3.334411 3.930995 4.670890 18 H 4.869726 4.657440 3.481904 2.139549 2.696594 19 H 4.604364 3.453796 2.151199 2.784954 4.230699 6 7 8 9 10 6 C 0.000000 7 H 4.876304 0.000000 8 H 2.183069 4.760037 0.000000 9 H 3.442106 2.434065 2.491491 0.000000 10 C 4.224568 1.081002 4.577606 2.643270 0.000000 11 C 3.674704 4.018622 5.301346 4.655119 2.937955 12 H 2.131169 5.609390 4.305374 5.011210 4.658523 13 H 1.088300 5.934421 2.459227 4.306069 5.310650 14 H 4.606910 3.731210 6.007780 4.931804 2.704472 15 O 4.826826 3.870196 5.991048 4.918140 3.084513 16 S 4.947888 3.025031 5.585085 4.143310 2.581127 17 O 4.900537 3.375993 5.112794 3.828192 3.230085 18 H 4.039614 5.097300 5.929762 5.608058 4.017352 19 H 4.929378 1.801994 5.562181 3.717007 1.081421 11 12 13 14 15 11 C 0.000000 12 H 2.634679 0.000000 13 H 4.572206 2.494848 0.000000 14 H 1.082321 3.716685 5.565353 0.000000 15 O 2.468816 4.253347 5.731637 2.309070 0.000000 16 S 3.359696 4.977039 5.904550 3.153276 1.420793 17 O 4.367391 5.390719 5.754538 4.384037 2.612278 18 H 1.081752 2.429741 4.759360 1.800874 2.966660 19 H 2.713075 4.935062 6.012419 2.101471 2.871458 16 17 18 19 16 S 0.000000 17 O 1.414427 0.000000 18 H 4.112119 5.105929 0.000000 19 H 2.675171 3.700539 3.738588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712620 0.7714579 0.6632150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0380229280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947906212633E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-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 0.000123326 -0.000189770 -0.000350952 2 6 -0.000061560 0.000066173 -0.000016974 3 6 -0.000544198 0.000326680 0.000446918 4 6 -0.000812879 0.000338164 0.000512424 5 6 -0.000748657 0.000094888 0.000364827 6 6 -0.000206568 -0.000165478 -0.000139505 7 1 -0.000106794 0.000073204 0.000153597 8 1 0.000047728 -0.000028572 -0.000062931 9 1 0.000014008 0.000007522 -0.000011158 10 6 -0.001108240 0.000647109 0.001291752 11 6 -0.001441908 0.000689005 0.001094165 12 1 -0.000090450 0.000007422 0.000048784 13 1 -0.000002059 -0.000031304 -0.000031108 14 1 -0.000093507 0.000052600 0.000031932 15 8 0.002814215 -0.000386050 -0.000773219 16 16 0.002080991 -0.000913586 -0.002396417 17 8 0.000409364 -0.000699385 -0.000412458 18 1 -0.000191299 0.000051923 0.000190807 19 1 -0.000081514 0.000059454 0.000059513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814215 RMS 0.000728441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006576307 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65724 # 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 -2.550298 -1.177432 -0.229839 2 6 0 -1.476628 -1.394337 0.556067 3 6 0 -0.559690 -0.310100 0.938783 4 6 0 -0.853586 1.043648 0.409985 5 6 0 -2.026601 1.188865 -0.464133 6 6 0 -2.831272 0.149309 -0.760763 7 1 0 0.751034 -1.567496 2.067808 8 1 0 -3.235733 -1.980203 -0.500292 9 1 0 -1.247933 -2.386233 0.945915 10 6 0 0.519936 -0.575256 1.706747 11 6 0 -0.067941 2.108487 0.662951 12 1 0 -2.214632 2.186678 -0.862126 13 1 0 -3.702506 0.258770 -1.403744 14 1 0 0.802730 2.084238 1.305276 15 8 0 1.911372 1.108937 -0.497400 16 16 0 2.088227 -0.292051 -0.353187 17 8 0 1.800564 -1.417829 -1.158385 18 1 0 -0.235750 3.083455 0.225629 19 1 0 1.160711 0.186144 2.129620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465860 1.470652 0.000000 4 C 2.867299 2.520574 1.482780 0.000000 5 C 2.434854 2.831291 2.523271 1.470080 0.000000 6 C 1.456389 2.439661 2.873952 2.466118 1.347650 7 H 4.041055 2.697744 2.138630 3.484430 4.660849 8 H 1.089682 2.133913 3.467188 3.955617 3.392094 9 H 2.130670 1.090019 2.187249 3.493826 3.921210 10 C 3.679581 2.445654 1.351173 2.487771 3.782816 11 C 4.213838 3.776982 2.483437 1.347260 2.439748 12 H 3.439433 3.921682 3.495141 2.185688 1.090589 13 H 2.183647 3.395314 3.960851 3.467275 2.134620 14 H 4.923196 4.225786 2.779093 2.151221 3.455085 15 O 5.020515 4.342201 3.190992 2.910773 3.938924 16 S 4.723879 3.840569 2.946349 3.319757 4.374612 17 O 4.455332 3.698633 3.346038 3.945018 4.682310 18 H 4.870291 4.658281 3.482777 2.139280 2.696736 19 H 4.604126 3.453917 2.150379 2.783855 4.229890 6 7 8 9 10 6 C 0.000000 7 H 4.876592 0.000000 8 H 2.183176 4.760229 0.000000 9 H 3.442192 2.434100 2.491531 0.000000 10 C 4.224239 1.080884 4.577111 2.642700 0.000000 11 C 3.674416 4.019601 5.301455 4.655637 2.938977 12 H 2.131054 5.610126 4.305400 5.011491 4.658889 13 H 1.088327 5.934724 2.459086 4.306028 5.310346 14 H 4.606347 3.730856 6.007407 4.931477 2.704452 15 O 4.845918 3.884581 6.002956 4.927533 3.103363 16 S 4.956046 3.045663 5.587133 4.147678 2.604433 17 O 4.905908 3.395915 5.110150 3.828736 3.249449 18 H 4.039667 5.098893 5.930218 5.608994 4.018823 19 H 4.928651 1.801917 5.562213 3.717505 1.081269 11 12 13 14 15 11 C 0.000000 12 H 2.634436 0.000000 13 H 4.571952 2.494784 0.000000 14 H 1.082237 3.716530 5.564914 0.000000 15 O 2.502638 4.280007 5.749771 2.330223 0.000000 16 S 3.382925 4.991765 5.910979 3.170134 1.419451 17 O 4.386739 5.403891 5.758035 4.396564 2.614140 18 H 1.081653 2.429689 4.759422 1.800698 3.005266 19 H 2.712214 4.934129 6.011724 2.100109 2.883795 16 17 18 19 16 S 0.000000 17 O 1.413673 0.000000 18 H 4.138833 5.130655 0.000000 19 H 2.693193 3.713909 3.737606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638656 0.7671316 0.6602433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6328561649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982899135727E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128958 -0.000179355 -0.000340970 2 6 -0.000052010 0.000071271 -0.000018219 3 6 -0.000522210 0.000318482 0.000416790 4 6 -0.000782849 0.000317121 0.000482645 5 6 -0.000738855 0.000091480 0.000370370 6 6 -0.000210456 -0.000152894 -0.000113170 7 1 -0.000091574 0.000068694 0.000131363 8 1 0.000048769 -0.000026561 -0.000061101 9 1 0.000014633 0.000008369 -0.000010738 10 6 -0.000983589 0.000622157 0.001118429 11 6 -0.001299017 0.000610633 0.000945931 12 1 -0.000090219 0.000006863 0.000051379 13 1 -0.000004362 -0.000028988 -0.000026057 14 1 -0.000087484 0.000049324 0.000033757 15 8 0.002599371 -0.000379746 -0.000666680 16 16 0.001936442 -0.000885381 -0.002114134 17 8 0.000377940 -0.000615731 -0.000416202 18 1 -0.000166911 0.000045110 0.000159709 19 1 -0.000076578 0.000059153 0.000056896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599371 RMS 0.000664552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006076279 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.92297 # 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 -2.548981 -1.179219 -0.233049 2 6 0 -1.477180 -1.393717 0.555801 3 6 0 -0.564383 -0.307120 0.942849 4 6 0 -0.860843 1.046954 0.414567 5 6 0 -2.033762 1.189821 -0.460563 6 6 0 -2.833421 0.147884 -0.761788 7 1 0 0.741726 -1.560156 2.081570 8 1 0 -3.230619 -1.983836 -0.507482 9 1 0 -1.246232 -2.385485 0.944689 10 6 0 0.510650 -0.569315 1.716998 11 6 0 -0.080257 2.113897 0.671641 12 1 0 -2.225020 2.187963 -0.856170 13 1 0 -3.703509 0.255433 -1.406684 14 1 0 0.794312 2.088765 1.308499 15 8 0 1.929666 1.106199 -0.501913 16 16 0 2.095070 -0.295247 -0.360428 17 8 0 1.803219 -1.422059 -1.161449 18 1 0 -0.254134 3.090857 0.241421 19 1 0 1.153075 0.193313 2.134787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466156 1.470951 0.000000 4 C 2.867937 2.521248 1.483404 0.000000 5 C 2.435069 2.831509 2.523782 1.470375 0.000000 6 C 1.456597 2.439665 2.874257 2.466415 1.347524 7 H 4.041204 2.698003 2.138388 3.484845 4.661346 8 H 1.089657 2.133860 3.467514 3.956223 3.392163 9 H 2.130563 1.090034 2.187355 3.494451 3.921447 10 C 3.679132 2.445299 1.350462 2.487899 3.782904 11 C 4.213985 3.777323 2.483799 1.346762 2.439669 12 H 3.439644 3.921907 3.495659 2.185785 1.090584 13 H 2.183708 3.395229 3.961172 3.467594 2.134544 14 H 4.922773 4.225389 2.778492 2.150354 3.454806 15 O 5.035246 4.356023 3.210154 2.937752 3.964526 16 S 4.729148 3.847997 2.961649 3.337595 4.388930 17 O 4.456742 3.702806 3.358080 3.959429 4.694207 18 H 4.870831 4.658979 3.483462 2.139069 2.696998 19 H 4.603880 3.453999 2.149607 2.782755 4.229043 6 7 8 9 10 6 C 0.000000 7 H 4.876860 0.000000 8 H 2.183271 4.760485 0.000000 9 H 3.442265 2.434265 2.491568 0.000000 10 C 4.223928 1.080775 4.576710 2.642266 0.000000 11 C 3.674212 4.020226 5.301559 4.656016 2.939655 12 H 2.130958 5.610730 4.305430 5.011741 4.659149 13 H 1.088352 5.935014 2.458967 4.305997 5.310060 14 H 4.605817 3.730285 6.006991 4.931033 2.704205 15 O 4.865481 3.898081 6.014723 4.936683 3.121621 16 S 4.964623 3.065108 5.588911 4.151713 2.627013 17 O 4.911505 3.415116 5.107132 3.829251 3.268541 18 H 4.039831 5.099981 5.930669 5.609739 4.019836 19 H 4.927917 1.801859 5.562225 3.717958 1.081138 11 12 13 14 15 11 C 0.000000 12 H 2.634330 0.000000 13 H 4.571791 2.494728 0.000000 14 H 1.082170 3.716449 5.564505 0.000000 15 O 2.536233 4.307798 5.768455 2.352033 0.000000 16 S 3.406052 5.007522 5.917890 3.187602 1.418248 17 O 4.405756 5.417764 5.761786 4.409584 2.615925 18 H 1.081561 2.429879 4.759629 1.800579 3.043090 19 H 2.711189 4.933151 6.011014 2.098619 2.896315 16 17 18 19 16 S 0.000000 17 O 1.412982 0.000000 18 H 4.164936 5.154334 0.000000 19 H 2.711484 3.727907 3.736420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567941 0.7627736 0.6572027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2307337303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101472431724E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129932 -0.000167007 -0.000324456 2 6 -0.000040336 0.000073749 -0.000023067 3 6 -0.000493185 0.000306343 0.000381316 4 6 -0.000745736 0.000296057 0.000448059 5 6 -0.000721781 0.000086685 0.000368604 6 6 -0.000213806 -0.000139456 -0.000085537 7 1 -0.000077759 0.000063557 0.000111169 8 1 0.000048730 -0.000024080 -0.000058031 9 1 0.000015413 0.000008928 -0.000010894 10 6 -0.000867994 0.000589550 0.000961473 11 6 -0.001169979 0.000544682 0.000810402 12 1 -0.000088835 0.000005848 0.000052614 13 1 -0.000006700 -0.000026628 -0.000020905 14 1 -0.000081432 0.000046481 0.000033353 15 8 0.002391618 -0.000374056 -0.000571186 16 16 0.001793165 -0.000853168 -0.001842770 17 8 0.000346087 -0.000534675 -0.000416553 18 1 -0.000146142 0.000039571 0.000132802 19 1 -0.000071262 0.000057618 0.000053605 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391618 RMS 0.000603736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005745693 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.18871 # 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 -2.547558 -1.181039 -0.236393 2 6 0 -1.477632 -1.393016 0.555454 3 6 0 -0.569248 -0.303955 0.946908 4 6 0 -0.868446 1.050333 0.419226 5 6 0 -2.041408 1.190839 -0.456659 6 6 0 -2.835845 0.146429 -0.762623 7 1 0 0.733026 -1.552650 2.094375 8 1 0 -3.225136 -1.987622 -0.514988 9 1 0 -1.244251 -2.384644 0.943281 10 6 0 0.501653 -0.563137 1.726699 11 6 0 -0.092477 2.119253 0.679824 12 1 0 -2.236235 2.189354 -0.849559 13 1 0 -3.704906 0.252047 -1.409260 14 1 0 0.785501 2.093562 1.311861 15 8 0 1.948197 1.103278 -0.506164 16 16 0 2.102045 -0.298661 -0.367351 17 8 0 1.805893 -1.426087 -1.164811 18 1 0 -0.271947 3.097877 0.255943 19 1 0 1.145152 0.200804 2.140122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466412 1.471207 0.000000 4 C 2.868497 2.521828 1.483935 0.000000 5 C 2.435265 2.831700 2.524216 1.470631 0.000000 6 C 1.456777 2.439664 2.874509 2.466671 1.347419 7 H 4.041386 2.698290 2.138185 3.485162 4.661758 8 H 1.089635 2.133817 3.467797 3.956755 3.392231 9 H 2.130471 1.090047 2.187443 3.494986 3.921655 10 C 3.678752 2.445011 1.349843 2.487959 3.782941 11 C 4.214119 3.777586 2.484066 1.346339 2.439647 12 H 3.439832 3.922106 3.496103 2.185871 1.090578 13 H 2.183760 3.395156 3.961441 3.467870 2.134480 14 H 4.922335 4.224943 2.777881 2.149573 3.454560 15 O 5.050019 4.369762 3.229435 2.965236 3.990872 16 S 4.734400 3.855291 2.977098 3.355935 4.403951 17 O 4.458087 3.707013 3.370435 3.974156 4.706539 18 H 4.871337 4.659560 3.484004 2.138904 2.697330 19 H 4.603631 3.454045 2.148885 2.781683 4.228192 6 7 8 9 10 6 C 0.000000 7 H 4.877104 0.000000 8 H 2.183356 4.760780 0.000000 9 H 3.442326 2.434513 2.491603 0.000000 10 C 4.223636 1.080673 4.576382 2.641933 0.000000 11 C 3.674066 4.020607 5.301655 4.656294 2.940094 12 H 2.130876 5.611226 4.305461 5.011962 4.659329 13 H 1.088376 5.935287 2.458865 4.305974 5.309793 14 H 4.605318 3.729603 6.006550 4.930524 2.703832 15 O 4.885528 3.910677 6.026368 4.945524 3.139284 16 S 4.973640 3.083310 5.590460 4.155331 2.648820 17 O 4.917346 3.433564 5.103807 3.829656 3.287332 18 H 4.040062 5.100706 5.931101 5.610334 4.020523 19 H 4.927192 1.801816 5.562215 3.718361 1.081025 11 12 13 14 15 11 C 0.000000 12 H 2.634317 0.000000 13 H 4.571693 2.494678 0.000000 14 H 1.082116 3.716423 5.564119 0.000000 15 O 2.569654 4.336698 5.787724 2.374392 0.000000 16 S 3.429112 5.024283 5.925329 3.205584 1.417170 17 O 4.424468 5.432274 5.765830 4.423011 2.617585 18 H 1.081476 2.430222 4.759922 1.800501 3.080303 19 H 2.710100 4.932170 6.010308 2.097117 2.908981 16 17 18 19 16 S 0.000000 17 O 1.412351 0.000000 18 H 4.190561 5.177085 0.000000 19 H 2.729933 3.742451 3.735148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500639 0.7583933 0.6540943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8321701924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104359407351E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126617 -0.000153373 -0.000303034 2 6 -0.000027064 0.000074117 -0.000030918 3 6 -0.000459183 0.000291474 0.000342275 4 6 -0.000703885 0.000275405 0.000410309 5 6 -0.000698966 0.000080837 0.000360693 6 6 -0.000217041 -0.000125919 -0.000057529 7 1 -0.000065557 0.000058285 0.000093311 8 1 0.000047708 -0.000021325 -0.000054019 9 1 0.000016349 0.000009271 -0.000011579 10 6 -0.000763146 0.000552976 0.000821928 11 6 -0.001054979 0.000489066 0.000689600 12 1 -0.000086485 0.000004485 0.000052675 13 1 -0.000009065 -0.000024316 -0.000015786 14 1 -0.000075554 0.000043961 0.000031507 15 8 0.002195257 -0.000368054 -0.000485874 16 16 0.001654401 -0.000817868 -0.001590478 17 8 0.000315149 -0.000459265 -0.000413108 18 1 -0.000128666 0.000034979 0.000110100 19 1 -0.000065890 0.000055264 0.000049926 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195257 RMS 0.000547136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005576084 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.45445 # 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 -2.546059 -1.182876 -0.239817 2 6 0 -1.477949 -1.392244 0.554976 3 6 0 -0.574226 -0.300626 0.950892 4 6 0 -0.876350 1.053782 0.423907 5 6 0 -2.049519 1.191910 -0.452456 6 6 0 -2.838577 0.144955 -0.763220 7 1 0 0.724932 -1.545023 2.106217 8 1 0 -3.219362 -1.991519 -0.522691 9 1 0 -1.241926 -2.383730 0.941602 10 6 0 0.492949 -0.556761 1.735845 11 6 0 -0.104637 2.124594 0.687496 12 1 0 -2.248236 2.190822 -0.842368 13 1 0 -3.706762 0.248630 -1.411382 14 1 0 0.776347 2.098650 1.315250 15 8 0 1.966957 1.100159 -0.510142 16 16 0 2.109139 -0.302291 -0.373920 17 8 0 1.808577 -1.429891 -1.168471 18 1 0 -0.289327 3.104597 0.269282 19 1 0 1.136988 0.208572 2.145582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 2.466633 1.471426 0.000000 4 C 2.868989 2.522329 1.484390 0.000000 5 C 2.435442 2.831866 2.524586 1.470855 0.000000 6 C 1.456933 2.439658 2.874718 2.466894 1.347331 7 H 4.041585 2.698588 2.138016 3.485407 4.662102 8 H 1.089614 2.133780 3.468042 3.957222 3.392298 9 H 2.130390 1.090060 2.187518 3.495446 3.921837 10 C 3.678428 2.444775 1.349304 2.487974 3.782943 11 C 4.214239 3.777790 2.484266 1.345978 2.439662 12 H 3.440001 3.922279 3.496484 2.185950 1.090571 13 H 2.183806 3.395091 3.961667 3.468110 2.134426 14 H 4.921893 4.224477 2.777288 2.148872 3.454342 15 O 5.064843 4.383369 3.248757 2.993158 4.017937 16 S 4.739650 3.862388 2.992586 3.374701 4.419642 17 O 4.459402 3.711191 3.382999 3.989127 4.719260 18 H 4.871802 4.660046 3.484437 2.138773 2.697694 19 H 4.603379 3.454061 2.148214 2.780662 4.227361 6 7 8 9 10 6 C 0.000000 7 H 4.877324 0.000000 8 H 2.183432 4.761090 0.000000 9 H 3.442377 2.434808 2.491633 0.000000 10 C 4.223363 1.080580 4.576109 2.641672 0.000000 11 C 3.673958 4.020826 5.301740 4.656498 2.940376 12 H 2.130806 5.611632 4.305491 5.012158 4.659452 13 H 1.088398 5.935538 2.458780 4.305957 5.309545 14 H 4.604849 3.728891 6.006097 4.929987 2.703410 15 O 4.906079 3.922365 6.037924 4.953985 3.156349 16 S 4.983119 3.100240 5.591828 4.158440 2.669819 17 O 4.923455 3.451249 5.100258 3.829855 3.305795 18 H 4.040324 5.101179 5.931503 5.610811 4.020984 19 H 4.926489 1.801787 5.562182 3.718714 1.080928 11 12 13 14 15 11 C 0.000000 12 H 2.634366 0.000000 13 H 4.571634 2.494632 0.000000 14 H 1.082073 3.716438 5.563755 0.000000 15 O 2.602941 4.366665 5.807618 2.397205 0.000000 16 S 3.452127 5.042000 5.933342 3.223996 1.416206 17 O 4.442900 5.447351 5.770217 4.436774 2.619089 18 H 1.081397 2.430653 4.760257 1.800455 3.117064 19 H 2.709020 4.931217 6.009619 2.095688 2.921754 16 17 18 19 16 S 0.000000 17 O 1.411782 0.000000 18 H 4.215832 5.199030 0.000000 19 H 2.748445 3.757464 3.733877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436914 0.7540002 0.6509199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4376964419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106975038731E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119658 -0.000139064 -0.000278403 2 6 -0.000012827 0.000072882 -0.000040874 3 6 -0.000422281 0.000274856 0.000301511 4 6 -0.000659352 0.000255448 0.000371025 5 6 -0.000671836 0.000074338 0.000347965 6 6 -0.000220319 -0.000112894 -0.000030010 7 1 -0.000054990 0.000053205 0.000077828 8 1 0.000045863 -0.000018481 -0.000049419 9 1 0.000017390 0.000009486 -0.000012682 10 6 -0.000669476 0.000515160 0.000699414 11 6 -0.000953078 0.000441674 0.000583913 12 1 -0.000083362 0.000002907 0.000051767 13 1 -0.000011404 -0.000022122 -0.000010838 14 1 -0.000069981 0.000041643 0.000028843 15 8 0.002012506 -0.000361220 -0.000409628 16 16 0.001522091 -0.000780186 -0.001362063 17 8 0.000286075 -0.000391131 -0.000405686 18 1 -0.000113993 0.000031076 0.000091280 19 1 -0.000060684 0.000052421 0.000046057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012506 RMS 0.000495287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005557477 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.72019 # 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 -2.544522 -1.184714 -0.243266 2 6 0 -1.478098 -1.391412 0.554319 3 6 0 -0.579258 -0.297152 0.954733 4 6 0 -0.884511 1.057295 0.428554 5 6 0 -2.058072 1.193019 -0.447990 6 6 0 -2.841649 0.143477 -0.763531 7 1 0 0.717436 -1.537304 2.117110 8 1 0 -3.213381 -1.995489 -0.530470 9 1 0 -1.239197 -2.382761 0.939558 10 6 0 0.484543 -0.550216 1.744436 11 6 0 -0.116769 2.129949 0.694660 12 1 0 -2.260968 2.192336 -0.834676 13 1 0 -3.709145 0.245198 -1.412960 14 1 0 0.766893 2.104041 1.318580 15 8 0 1.985938 1.096834 -0.513829 16 16 0 2.116339 -0.306132 -0.380111 17 8 0 1.811266 -1.433459 -1.172417 18 1 0 -0.306395 3.111089 0.281536 19 1 0 1.128626 0.216588 2.151124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466825 1.471615 0.000000 4 C 2.869422 2.522762 1.484779 0.000000 5 C 2.435603 2.832010 2.524902 1.471052 0.000000 6 C 1.457070 2.439649 2.874891 2.467087 1.347256 7 H 4.041789 2.698883 2.137876 3.485599 4.662386 8 H 1.089594 2.133749 3.468253 3.957632 3.392363 9 H 2.130319 1.090071 2.187582 3.495842 3.921996 10 C 3.678149 2.444575 1.348831 2.487960 3.782921 11 C 4.214341 3.777948 2.484421 1.345669 2.439701 12 H 3.440151 3.922429 3.496810 2.186024 1.090563 13 H 2.183845 3.395033 3.961856 3.468318 2.134379 14 H 4.921457 4.224012 2.776731 2.148246 3.454151 15 O 5.079737 4.396800 3.268043 3.021444 4.045689 16 S 4.744918 3.869233 3.008011 3.393813 4.435962 17 O 4.460727 3.715279 3.395669 4.004269 4.732331 18 H 4.872222 4.660452 3.484789 2.138668 2.698068 19 H 4.603126 3.454051 2.147592 2.779705 4.226565 6 7 8 9 10 6 C 0.000000 7 H 4.877520 0.000000 8 H 2.183502 4.761400 0.000000 9 H 3.442418 2.435126 2.491659 0.000000 10 C 4.223110 1.080495 4.575877 2.641464 0.000000 11 C 3.673875 4.020946 5.301810 4.656648 2.940559 12 H 2.130745 5.611965 4.305521 5.012329 4.659532 13 H 1.088418 5.935766 2.458709 4.305944 5.309317 14 H 4.604408 3.728202 6.005640 4.929447 2.702990 15 O 4.927153 3.933144 6.049434 4.961997 3.172810 16 S 4.993075 3.115899 5.593071 4.160954 2.689987 17 O 4.929861 3.468175 5.096572 3.829744 3.323905 18 H 4.040594 5.101482 5.931868 5.611194 4.021295 19 H 4.925814 1.801770 5.562128 3.719019 1.080846 11 12 13 14 15 11 C 0.000000 12 H 2.634454 0.000000 13 H 4.571598 2.494590 0.000000 14 H 1.082038 3.716484 5.563410 0.000000 15 O 2.636124 4.397644 5.828180 2.420384 0.000000 16 S 3.475110 5.060611 5.941969 3.242759 1.415344 17 O 4.461073 5.462925 5.775005 4.450807 2.620425 18 H 1.081326 2.431130 4.760605 1.800431 3.153509 19 H 2.707996 4.930307 6.008955 2.094387 2.934585 16 17 18 19 16 S 0.000000 17 O 1.411271 0.000000 18 H 4.240850 5.220285 0.000000 19 H 2.766940 3.772874 3.732664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376926 0.7496028 0.6476821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0478567594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109344244501E-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=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109930 -0.000124619 -0.000252206 2 6 0.000001593 0.000070510 -0.000051880 3 6 -0.000384298 0.000257343 0.000260736 4 6 -0.000613858 0.000236347 0.000331668 5 6 -0.000641683 0.000067599 0.000331845 6 6 -0.000223513 -0.000100826 -0.000003810 7 1 -0.000045948 0.000048500 0.000064574 8 1 0.000043379 -0.000015692 -0.000044545 9 1 0.000018452 0.000009650 -0.000014066 10 6 -0.000586649 0.000477880 0.000592766 11 6 -0.000862818 0.000400644 0.000492601 12 1 -0.000079669 0.000001241 0.000050140 13 1 -0.000013652 -0.000020099 -0.000006169 14 1 -0.000064748 0.000039428 0.000025784 15 8 0.001844087 -0.000353324 -0.000341389 16 16 0.001397390 -0.000740615 -0.001159557 17 8 0.000259402 -0.000330961 -0.000394459 18 1 -0.000101619 0.000027679 0.000075841 19 1 -0.000055778 0.000049316 0.000042128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844087 RMS 0.000448296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668908 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.98592 # 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 -2.542982 -1.186537 -0.246689 2 6 0 -1.478051 -1.390530 0.553436 3 6 0 -0.584294 -0.293554 0.958371 4 6 0 -0.892884 1.060863 0.433115 5 6 0 -2.067041 1.194155 -0.443298 6 6 0 -2.845093 0.142004 -0.763515 7 1 0 0.710519 -1.529513 2.127078 8 1 0 -3.207276 -1.999495 -0.538219 9 1 0 -1.236009 -2.381753 0.937065 10 6 0 0.476434 -0.543524 1.752472 11 6 0 -0.128893 2.135335 0.701327 12 1 0 -2.274374 2.193870 -0.826563 13 1 0 -3.712114 0.241766 -1.413914 14 1 0 0.757179 2.109729 1.321783 15 8 0 2.005130 1.093303 -0.517201 16 16 0 2.123628 -0.310172 -0.385912 17 8 0 1.813957 -1.436788 -1.176631 18 1 0 -0.323247 3.117405 0.292806 19 1 0 1.120101 0.224828 2.156705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466991 1.471778 0.000000 4 C 2.869803 2.523139 1.485115 0.000000 5 C 2.435749 2.832134 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875032 2.467255 1.347192 7 H 4.041989 2.699167 2.137759 3.485751 4.662621 8 H 1.089576 2.133722 3.468436 3.957992 3.392425 9 H 2.130257 1.090082 2.187639 3.496185 3.922134 10 C 3.677905 2.444405 1.348416 2.487929 3.782882 11 C 4.214427 3.778072 2.484545 1.345403 2.439754 12 H 3.440285 3.922557 3.497089 2.186095 1.090555 13 H 2.183880 3.394980 3.962014 3.468501 2.134340 14 H 4.921031 4.223556 2.776219 2.147687 3.453984 15 O 5.094720 4.410016 3.287218 3.050022 4.074089 16 S 4.750227 3.875776 3.023279 3.413193 4.452864 17 O 4.462100 3.719219 3.408346 4.019519 4.745712 18 H 4.872597 4.660792 3.485077 2.138583 2.698436 19 H 4.602873 3.454019 2.147019 2.778817 4.225812 6 7 8 9 10 6 C 0.000000 7 H 4.877691 0.000000 8 H 2.183565 4.761702 0.000000 9 H 3.442452 2.435450 2.491681 0.000000 10 C 4.222876 1.080416 4.575678 2.641295 0.000000 11 C 3.673809 4.021006 5.301862 4.656755 2.940682 12 H 2.130692 5.612233 4.305550 5.012476 4.659581 13 H 1.088438 5.935969 2.458649 4.305932 5.309106 14 H 4.603996 3.727568 6.005185 4.928917 2.702603 15 O 4.948767 3.943018 6.060942 4.969496 3.188656 16 S 5.003523 3.130301 5.594243 4.162797 2.709315 17 O 4.936597 3.484346 5.092837 3.829225 3.341636 18 H 4.040858 5.101673 5.932192 5.611502 4.021507 19 H 4.925171 1.801762 5.562052 3.719280 1.080776 11 12 13 14 15 11 C 0.000000 12 H 2.634571 0.000000 13 H 4.571577 2.494552 0.000000 14 H 1.082010 3.716556 5.563084 0.000000 15 O 2.669212 4.429572 5.849451 2.443843 0.000000 16 S 3.498063 5.080042 5.951245 3.261798 1.414575 17 O 4.479001 5.478930 5.780251 4.465046 2.621594 18 H 1.081260 2.431625 4.760947 1.800424 3.189740 19 H 2.707056 4.929450 6.008320 2.093242 2.947423 16 17 18 19 16 S 0.000000 17 O 1.410814 0.000000 18 H 4.265694 5.240951 0.000000 19 H 2.785354 3.788606 3.731539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320820 0.7452092 0.6443841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6631980591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111491235238E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098387 -0.000110491 -0.000225847 2 6 0.000015417 0.000067428 -0.000062932 3 6 -0.000346739 0.000239570 0.000221404 4 6 -0.000568758 0.000218226 0.000293491 5 6 -0.000609688 0.000060962 0.000313724 6 6 -0.000226317 -0.000090001 0.000020343 7 1 -0.000038273 0.000044244 0.000053319 8 1 0.000040456 -0.000013057 -0.000039676 9 1 0.000019424 0.000009840 -0.000015569 10 6 -0.000513873 0.000442115 0.000500431 11 6 -0.000782557 0.000364517 0.000414219 12 1 -0.000075598 -0.000000405 0.000048038 13 1 -0.000015718 -0.000018277 -0.000001872 14 1 -0.000059846 0.000037247 0.000022572 15 8 0.001689695 -0.000344352 -0.000280302 16 16 0.001280922 -0.000699693 -0.000982967 17 8 0.000235374 -0.000278621 -0.000379836 18 1 -0.000091079 0.000024659 0.000063232 19 1 -0.000051230 0.000046090 0.000038229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689695 RMS 0.000405998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005889406 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 4.25166 # 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 -2.541475 -1.188334 -0.250045 2 6 0 -1.477787 -1.389605 0.552292 3 6 0 -0.589290 -0.289851 0.961752 4 6 0 -0.901428 1.064477 0.437546 5 6 0 -2.076399 1.195306 -0.438410 6 6 0 -2.848933 0.140544 -0.763137 7 1 0 0.704165 -1.521661 2.136153 8 1 0 -3.201125 -2.003507 -0.545844 9 1 0 -1.232321 -2.380719 0.934054 10 6 0 0.468622 -0.536705 1.759955 11 6 0 -0.141016 2.140760 0.707504 12 1 0 -2.288397 2.195399 -0.818096 13 1 0 -3.715720 0.238346 -1.414175 14 1 0 0.747249 2.115699 1.324799 15 8 0 2.024518 1.089570 -0.520231 16 16 0 2.130993 -0.314398 -0.391322 17 8 0 1.816651 -1.439881 -1.181085 18 1 0 -0.339954 3.123586 0.303187 19 1 0 1.111445 0.233269 2.162285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467135 1.471919 0.000000 4 C 2.870139 2.523465 1.485405 0.000000 5 C 2.435881 2.832242 2.525399 1.471385 0.000000 6 C 1.457296 2.439621 2.875147 2.467401 1.347137 7 H 4.042181 2.699438 2.137662 3.485872 4.662813 8 H 1.089560 2.133698 3.468594 3.958306 3.392485 9 H 2.130201 1.090093 2.187690 3.496482 3.922254 10 C 3.677690 2.444258 1.348051 2.487888 3.782830 11 C 4.214496 3.778165 2.484645 1.345172 2.439818 12 H 3.440404 3.922666 3.497327 2.186162 1.090546 13 H 2.183911 3.394932 3.962145 3.468660 2.134306 14 H 4.920618 4.223116 2.775754 2.147189 3.453841 15 O 5.109808 4.422980 3.306216 3.078819 4.103096 16 S 4.755595 3.881981 3.038314 3.432769 4.470299 17 O 4.463561 3.722962 3.420946 4.034815 4.759372 18 H 4.872927 4.661074 3.485316 2.138512 2.698791 19 H 4.602620 3.453971 2.146492 2.778001 4.225101 6 7 8 9 10 6 C 0.000000 7 H 4.877839 0.000000 8 H 2.183623 4.761992 0.000000 9 H 3.442478 2.435775 2.491701 0.000000 10 C 4.222657 1.080344 4.575506 2.641156 0.000000 11 C 3.673753 4.021033 5.301895 4.656828 2.940771 12 H 2.130645 5.612446 4.305578 5.012602 4.659602 13 H 1.088456 5.936147 2.458600 4.305921 5.308910 14 H 4.603611 3.727002 6.004733 4.928403 2.702266 15 O 4.970933 3.951991 6.072489 4.976429 3.203877 16 S 5.014468 3.143478 5.595395 4.163915 2.727800 17 O 4.943693 3.499769 5.089133 3.828213 3.358962 18 H 4.041109 5.101791 5.932473 5.611745 4.021654 19 H 4.924559 1.801760 5.561958 3.719505 1.080717 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571565 2.494517 0.000000 14 H 1.081987 3.716651 5.562780 0.000000 15 O 2.702198 4.462378 5.871461 2.467488 0.000000 16 S 3.520973 5.100219 5.961192 3.281036 1.413889 17 O 4.496690 5.495311 5.786010 4.479423 2.622605 18 H 1.081201 2.432126 4.761275 1.800427 3.225828 19 H 2.706210 4.928646 6.007713 2.092263 2.960210 16 17 18 19 16 S 0.000000 17 O 1.410407 0.000000 18 H 4.290415 5.261107 0.000000 19 H 2.803627 3.804585 3.730514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268722 0.7408266 0.6410296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2842529935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113438654948E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085955 -0.000097019 -0.000200412 2 6 0.000027940 0.000063985 -0.000073201 3 6 -0.000310754 0.000222027 0.000184627 4 6 -0.000525051 0.000201125 0.000257440 5 6 -0.000576877 0.000054666 0.000294830 6 6 -0.000228331 -0.000080525 0.000041879 7 1 -0.000031788 0.000040438 0.000043803 8 1 0.000037283 -0.000010637 -0.000035013 9 1 0.000020206 0.000010111 -0.000017053 10 6 -0.000450142 0.000408298 0.000420756 11 6 -0.000710683 0.000332205 0.000347006 12 1 -0.000071323 -0.000001963 0.000045685 13 1 -0.000017515 -0.000016668 0.000001993 14 1 -0.000055240 0.000035068 0.000019338 15 8 0.001548390 -0.000334420 -0.000225696 16 16 0.001172970 -0.000657916 -0.000830876 17 8 0.000213999 -0.000233532 -0.000362447 18 1 -0.000081981 0.000021931 0.000052918 19 1 -0.000047058 0.000042826 0.000034423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548390 RMS 0.000368059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006210398 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 4.51739 # 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 -2.540032 -1.190094 -0.253300 2 6 0 -1.477295 -1.388643 0.550861 3 6 0 -0.594209 -0.286060 0.964838 4 6 0 -0.910109 1.068127 0.441810 5 6 0 -2.086123 1.196463 -0.433352 6 6 0 -2.853188 0.139104 -0.762370 7 1 0 0.698352 -1.513762 2.144366 8 1 0 -3.194992 -2.007497 -0.553276 9 1 0 -1.228109 -2.379664 0.930476 10 6 0 0.461105 -0.529777 1.766888 11 6 0 -0.153137 2.146224 0.713198 12 1 0 -2.302985 2.196905 -0.809327 13 1 0 -3.720000 0.234948 -1.413696 14 1 0 0.737152 2.121924 1.327569 15 8 0 2.044084 1.085641 -0.522891 16 16 0 2.138419 -0.318794 -0.396349 17 8 0 1.819350 -1.442746 -1.185751 18 1 0 -0.356560 3.129657 0.312755 19 1 0 1.102689 0.241890 2.167818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467258 1.472042 0.000000 4 C 2.870433 2.523750 1.485656 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439605 2.875239 2.467527 1.347089 7 H 4.042362 2.699695 2.137581 3.485971 4.662966 8 H 1.089544 2.133678 3.468730 3.958580 3.392541 9 H 2.130152 1.090103 2.187736 3.496739 3.922359 10 C 3.677499 2.444129 1.347728 2.487842 3.782768 11 C 4.214546 3.778232 2.484728 1.344973 2.439889 12 H 3.440512 3.922759 3.497527 2.186227 1.090537 13 H 2.183939 3.394887 3.962252 3.468800 2.134277 14 H 4.920218 4.222693 2.775335 2.146747 3.453723 15 O 5.125014 4.435666 3.324980 3.107767 4.132664 16 S 4.761043 3.887824 3.053058 3.452476 4.488222 17 O 4.465143 3.726475 3.433398 4.050109 4.773284 18 H 4.873214 4.661307 3.485515 2.138452 2.699131 19 H 4.602370 3.453912 2.146009 2.777251 4.224431 6 7 8 9 10 6 C 0.000000 7 H 4.877962 0.000000 8 H 2.183677 4.762266 0.000000 9 H 3.442500 2.436097 2.491718 0.000000 10 C 4.222450 1.080279 4.575354 2.641044 0.000000 11 C 3.673705 4.021041 5.301909 4.656870 2.940840 12 H 2.130605 5.612609 4.305606 5.012710 4.659600 13 H 1.088473 5.936297 2.458560 4.305910 5.308725 14 H 4.603256 3.726510 6.004286 4.927903 2.701985 15 O 4.993652 3.960070 6.084106 4.982757 3.218461 16 S 5.025912 3.155468 5.596573 4.164273 2.745450 17 O 4.951173 3.514451 5.085528 3.826648 3.375858 18 H 4.041343 5.101860 5.932711 5.611934 4.021758 19 H 4.923975 1.801764 5.561849 3.719702 1.080669 11 12 13 14 15 11 C 0.000000 12 H 2.634862 0.000000 13 H 4.571560 2.494488 0.000000 14 H 1.081968 3.716770 5.562500 0.000000 15 O 2.735056 4.495994 5.894224 2.491216 0.000000 16 S 3.543817 5.121071 5.971826 3.300386 1.413276 17 O 4.514135 5.512023 5.792324 4.493863 2.623477 18 H 1.081146 2.432625 4.761586 1.800438 3.261809 19 H 2.705458 4.927889 6.007131 2.091450 2.972887 16 17 18 19 16 S 0.000000 17 O 1.410046 0.000000 18 H 4.315039 5.280811 0.000000 19 H 2.821712 3.820737 3.729593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220731 0.7364610 0.6376233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9115226916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115207114574E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073419 -0.000084419 -0.000176651 2 6 0.000038624 0.000060443 -0.000082105 3 6 -0.000277120 0.000205045 0.000151140 4 6 -0.000483403 0.000185050 0.000224137 5 6 -0.000544083 0.000048852 0.000276122 6 6 -0.000229208 -0.000072378 0.000060483 7 1 -0.000026325 0.000037042 0.000035771 8 1 0.000034034 -0.000008453 -0.000030698 9 1 0.000020719 0.000010496 -0.000018405 10 6 -0.000394418 0.000376528 0.000352163 11 6 -0.000645764 0.000302917 0.000289184 12 1 -0.000066985 -0.000003397 0.000043269 13 1 -0.000018967 -0.000015273 0.000005384 14 1 -0.000050880 0.000032874 0.000016119 15 8 0.001418907 -0.000323690 -0.000177037 16 16 0.001073552 -0.000615786 -0.000701023 17 8 0.000195145 -0.000194864 -0.000343026 18 1 -0.000074004 0.000019437 0.000044420 19 1 -0.000043243 0.000039573 0.000030753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418907 RMS 0.000334063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006623851 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 4.78313 # 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 -2.538676 -1.191810 -0.256434 2 6 0 -1.476571 -1.387648 0.549127 3 6 0 -0.599028 -0.282197 0.967600 4 6 0 -0.918896 1.071803 0.445881 5 6 0 -2.096191 1.197619 -0.428139 6 6 0 -2.857869 0.137686 -0.761199 7 1 0 0.693058 -1.505825 2.151750 8 1 0 -3.188933 -2.011446 -0.560469 9 1 0 -1.223367 -2.378592 0.926304 10 6 0 0.453879 -0.522757 1.773277 11 6 0 -0.165241 2.151718 0.718406 12 1 0 -2.318097 2.198376 -0.800287 13 1 0 -3.724975 0.231577 -1.412445 14 1 0 0.726947 2.128370 1.330025 15 8 0 2.063804 1.081529 -0.525155 16 16 0 2.145897 -0.323339 -0.401005 17 8 0 1.822058 -1.445389 -1.190597 18 1 0 -0.373087 3.135633 0.321570 19 1 0 1.093863 0.250669 2.173265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467364 1.472149 0.000000 4 C 2.870692 2.523997 1.485874 0.000000 5 C 2.436112 2.832417 2.525755 1.471654 0.000000 6 C 1.457474 2.439587 2.875310 2.467637 1.347048 7 H 4.042532 2.699937 2.137514 3.486051 4.663084 8 H 1.089530 2.133661 3.468847 3.958817 3.392594 9 H 2.130108 1.090112 2.187779 3.496961 3.922451 10 C 3.677328 2.444016 1.347441 2.487793 3.782695 11 C 4.214580 3.778274 2.484796 1.344798 2.439967 12 H 3.440609 3.922837 3.497694 2.186290 1.090528 13 H 2.183964 3.394846 3.962338 3.468924 2.134252 14 H 4.919831 4.222283 2.774958 2.146356 3.453628 15 O 5.140340 4.448052 3.343462 3.136799 4.162745 16 S 4.766588 3.893299 3.067472 3.472261 4.506591 17 O 4.466874 3.729736 3.445648 4.065359 4.787433 18 H 4.873461 4.661494 3.485680 2.138400 2.699454 19 H 4.602122 3.453844 2.145567 2.776565 4.223797 6 7 8 9 10 6 C 0.000000 7 H 4.878062 0.000000 8 H 2.183727 4.762525 0.000000 9 H 3.442517 2.436417 2.491734 0.000000 10 C 4.222254 1.080218 4.575220 2.640954 0.000000 11 C 3.673663 4.021041 5.301902 4.656883 2.940898 12 H 2.130569 5.612725 4.305632 5.012802 4.659576 13 H 1.088490 5.936420 2.458528 4.305900 5.308547 14 H 4.602928 3.726091 6.003845 4.927415 2.701761 15 O 5.016913 3.967261 6.095817 4.988453 3.232395 16 S 5.037852 3.166318 5.597816 4.163863 2.762280 17 O 4.959055 3.528396 5.082078 3.824494 3.392302 18 H 4.041561 5.101897 5.932909 5.612072 4.021833 19 H 4.923417 1.801771 5.561727 3.719877 1.080629 11 12 13 14 15 11 C 0.000000 12 H 2.635032 0.000000 13 H 4.571561 2.494462 0.000000 14 H 1.081953 3.716910 5.562245 0.000000 15 O 2.767741 4.530353 5.917742 2.514906 0.000000 16 S 3.566559 5.142539 5.983150 3.319753 1.412730 17 O 4.531316 5.529036 5.799225 4.508276 2.624227 18 H 1.081095 2.433121 4.761880 1.800454 3.297684 19 H 2.704800 4.927174 6.006570 2.090799 2.985394 16 17 18 19 16 S 0.000000 17 O 1.409724 0.000000 18 H 4.339571 5.300101 0.000000 19 H 2.839564 3.836984 3.728771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176923 0.7321177 0.6341698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5454613093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116815001026E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061364 -0.000072792 -0.000155007 2 6 0.000047164 0.000056980 -0.000089311 3 6 -0.000246311 0.000188809 0.000121310 4 6 -0.000444195 0.000169955 0.000193895 5 6 -0.000511924 0.000043574 0.000258268 6 6 -0.000228712 -0.000065446 0.000076065 7 1 -0.000021731 0.000034007 0.000029000 8 1 0.000030837 -0.000006499 -0.000026802 9 1 0.000020915 0.000011002 -0.000019557 10 6 -0.000345708 0.000346743 0.000293211 11 6 -0.000586565 0.000276081 0.000239087 12 1 -0.000062686 -0.000004705 0.000040924 13 1 -0.000020026 -0.000014075 0.000008299 14 1 -0.000046727 0.000030667 0.000012931 15 8 0.001299885 -0.000312320 -0.000133852 16 16 0.000982485 -0.000573778 -0.000590773 17 8 0.000178592 -0.000161707 -0.000322303 18 1 -0.000066901 0.000017138 0.000037352 19 1 -0.000039754 0.000036368 0.000027263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299885 RMS 0.000303566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007143621 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.04887 # 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 -2.537428 -1.193475 -0.259433 2 6 0 -1.475623 -1.386621 0.547085 3 6 0 -0.603731 -0.278276 0.970021 4 6 0 -0.927764 1.075495 0.449741 5 6 0 -2.106588 1.198769 -0.422775 6 6 0 -2.862979 0.136293 -0.759616 7 1 0 0.688261 -1.497863 2.158337 8 1 0 -3.182986 -2.015338 -0.567397 9 1 0 -1.218105 -2.377501 0.921528 10 6 0 0.446938 -0.515664 1.779128 11 6 0 -0.177306 2.157230 0.723119 12 1 0 -2.333699 2.199803 -0.790988 13 1 0 -3.730655 0.228237 -1.410407 14 1 0 0.716703 2.134995 1.332091 15 8 0 2.083648 1.077243 -0.526997 16 16 0 2.153418 -0.328015 -0.405306 17 8 0 1.824783 -1.447819 -1.195594 18 1 0 -0.389536 3.141518 0.329670 19 1 0 1.084998 0.259580 2.178585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467454 1.472243 0.000000 4 C 2.870918 2.524211 1.486064 0.000000 5 C 2.436214 2.832488 2.525891 1.471770 0.000000 6 C 1.457550 2.439568 2.875364 2.467732 1.347013 7 H 4.042689 2.700167 2.137458 3.486116 4.663169 8 H 1.089517 2.133647 3.468948 3.959021 3.392644 9 H 2.130070 1.090122 2.187819 3.497150 3.922532 10 C 3.677173 2.443918 1.347186 2.487742 3.782612 11 C 4.214595 3.778292 2.484852 1.344646 2.440051 12 H 3.440697 3.922904 3.497831 2.186351 1.090518 13 H 2.183987 3.394807 3.962405 3.469034 2.134232 14 H 4.919455 4.221885 2.774621 2.146009 3.453556 15 O 5.155783 4.460122 3.361622 3.165853 4.193294 16 S 4.772246 3.898414 3.081536 3.492080 4.525375 17 O 4.468777 3.732740 3.457657 4.080533 4.801807 18 H 4.873669 4.661641 3.485817 2.138354 2.699762 19 H 4.601877 3.453773 2.145162 2.775937 4.223194 6 7 8 9 10 6 C 0.000000 7 H 4.878137 0.000000 8 H 2.183774 4.762769 0.000000 9 H 3.442530 2.436738 2.491750 0.000000 10 C 4.222063 1.080162 4.575102 2.640887 0.000000 11 C 3.673626 4.021039 5.301874 4.656867 2.940952 12 H 2.130538 5.612797 4.305659 5.012881 4.659528 13 H 1.088506 5.936512 2.458503 4.305891 5.308371 14 H 4.602627 3.725741 6.003408 4.926933 2.701594 15 O 5.040697 3.973574 6.107629 4.993501 3.245671 16 S 5.050283 3.176081 5.599156 4.162697 2.778315 17 O 4.967353 3.541615 5.078825 3.821738 3.408274 18 H 4.041762 5.101914 5.933065 5.612165 4.021890 19 H 4.922880 1.801781 5.561597 3.720037 1.080597 11 12 13 14 15 11 C 0.000000 12 H 2.635216 0.000000 13 H 4.571568 2.494441 0.000000 14 H 1.081940 3.717072 5.562016 0.000000 15 O 2.800193 4.565391 5.941999 2.538422 0.000000 16 S 3.589159 5.164575 5.995161 3.339029 1.412241 17 O 4.548208 5.546334 5.806737 4.522564 2.624875 18 H 1.081049 2.433613 4.762158 1.800473 3.333430 19 H 2.704231 4.926492 6.006027 2.090305 2.997674 16 17 18 19 16 S 0.000000 17 O 1.409438 0.000000 18 H 4.363996 5.318989 0.000000 19 H 2.857146 3.853255 3.728043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137347 0.7278005 0.6306744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1864668937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118278486954E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050152 -0.000062160 -0.000135628 2 6 0.000053464 0.000053680 -0.000094745 3 6 -0.000218497 0.000173413 0.000095208 4 6 -0.000407585 0.000155784 0.000166760 5 6 -0.000480810 0.000038827 0.000241667 6 6 -0.000226747 -0.000059569 0.000088729 7 1 -0.000017879 0.000031279 0.000023291 8 1 0.000027786 -0.000004755 -0.000023351 9 1 0.000020784 0.000011622 -0.000020479 10 6 -0.000303142 0.000318815 0.000242669 11 6 -0.000532093 0.000251285 0.000195285 12 1 -0.000058492 -0.000005904 0.000038745 13 1 -0.000020687 -0.000013055 0.000010770 14 1 -0.000042756 0.000028449 0.000009777 15 8 0.001190040 -0.000300418 -0.000095683 16 16 0.000899394 -0.000532340 -0.000497436 17 8 0.000164111 -0.000133195 -0.000300938 18 1 -0.000060479 0.000015010 0.000031397 19 1 -0.000036563 0.000033230 0.000023962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190040 RMS 0.000276137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007786985 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.31460 # 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 -2.536303 -1.195087 -0.262292 2 6 0 -1.474461 -1.385563 0.544735 3 6 0 -0.608308 -0.274310 0.972095 4 6 0 -0.936691 1.079194 0.453377 5 6 0 -2.117301 1.199911 -0.417257 6 6 0 -2.868519 0.134927 -0.757615 7 1 0 0.683934 -1.489887 2.164158 8 1 0 -3.177184 -2.019161 -0.574053 9 1 0 -1.212347 -2.376387 0.916149 10 6 0 0.440274 -0.508515 1.784450 11 6 0 -0.189301 2.162743 0.727318 12 1 0 -2.349772 2.201184 -0.781424 13 1 0 -3.737039 0.224929 -1.407577 14 1 0 0.706500 2.141756 1.333679 15 8 0 2.103585 1.072796 -0.528393 16 16 0 2.160980 -0.332802 -0.409270 17 8 0 1.827531 -1.450041 -1.200714 18 1 0 -0.405893 3.147311 0.337076 19 1 0 1.076117 0.268596 2.183745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871114 2.524395 1.486229 0.000000 5 C 2.436307 2.832551 2.526002 1.471876 0.000000 6 C 1.457618 2.439550 2.875400 2.467814 1.346983 7 H 4.042832 2.700386 2.137412 3.486169 4.663221 8 H 1.089505 2.133634 3.469034 3.959195 3.392692 9 H 2.130036 1.090131 2.187857 3.497311 3.922603 10 C 3.677030 2.443833 1.346959 2.487691 3.782516 11 C 4.214591 3.778287 2.484896 1.344513 2.440140 12 H 3.440777 3.922960 3.497942 2.186411 1.090508 13 H 2.184008 3.394770 3.962453 3.469131 2.134215 14 H 4.919087 4.221493 2.774317 2.145704 3.453506 15 O 5.171331 4.471862 3.379427 3.194870 4.224262 16 S 4.778034 3.903186 3.095245 3.511902 4.544553 17 O 4.470871 3.735492 3.469402 4.095603 4.816404 18 H 4.873839 4.661749 3.485930 2.138312 2.700056 19 H 4.601635 3.453700 2.144791 2.775362 4.222615 6 7 8 9 10 6 C 0.000000 7 H 4.878186 0.000000 8 H 2.183819 4.762998 0.000000 9 H 3.442541 2.437065 2.491765 0.000000 10 C 4.221875 1.080111 4.574996 2.640842 0.000000 11 C 3.673592 4.021039 5.301824 4.656821 2.941006 12 H 2.130512 5.612827 4.305685 5.012948 4.659457 13 H 1.088521 5.936572 2.458484 4.305882 5.308194 14 H 4.602351 3.725458 6.002972 4.926451 2.701483 15 O 5.064974 3.979018 6.119543 4.997897 3.258281 16 S 5.063198 3.184814 5.600620 4.160806 2.793584 17 O 4.976077 3.554119 5.075802 3.818388 3.423763 18 H 4.041947 5.101917 5.933181 5.612213 4.021935 19 H 4.922359 1.801793 5.561461 3.720188 1.080571 11 12 13 14 15 11 C 0.000000 12 H 2.635416 0.000000 13 H 4.571580 2.494426 0.000000 14 H 1.081930 3.717255 5.561811 0.000000 15 O 2.832336 4.601052 5.966970 2.561608 0.000000 16 S 3.611564 5.187144 6.007854 3.358097 1.411803 17 O 4.564770 5.563911 5.814873 4.536614 2.625438 18 H 1.081007 2.434104 4.762422 1.800493 3.368996 19 H 2.703748 4.925834 6.005495 2.089966 3.009671 16 17 18 19 16 S 0.000000 17 O 1.409183 0.000000 18 H 4.388286 5.337474 0.000000 19 H 2.874427 3.869483 3.727404 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102043 0.7235120 0.6271420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8348806434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119611683545E-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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039969 -0.000052477 -0.000118500 2 6 0.000057606 0.000050576 -0.000098503 3 6 -0.000193651 0.000158865 0.000072681 4 6 -0.000373553 0.000142459 0.000142581 5 6 -0.000450974 0.000034579 0.000226501 6 6 -0.000223387 -0.000054575 0.000098765 7 1 -0.000014665 0.000028812 0.000018489 8 1 0.000024933 -0.000003192 -0.000020330 9 1 0.000020342 0.000012333 -0.000021164 10 6 -0.000265964 0.000292604 0.000199433 11 6 -0.000481573 0.000228223 0.000156602 12 1 -0.000054438 -0.000007020 0.000036778 13 1 -0.000020961 -0.000012187 0.000012841 14 1 -0.000038951 0.000026241 0.000006647 15 8 0.001088244 -0.000288075 -0.000062072 16 16 0.000823789 -0.000491862 -0.000418467 17 8 0.000151472 -0.000108525 -0.000279482 18 1 -0.000054600 0.000013038 0.000026313 19 1 -0.000033639 0.000030183 0.000020887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088244 RMS 0.000251385 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008570020 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.58034 # 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 -2.535314 -1.196642 -0.265013 2 6 0 -1.473104 -1.384473 0.542080 3 6 0 -0.612758 -0.270310 0.973820 4 6 0 -0.945658 1.082891 0.456783 5 6 0 -2.128324 1.201042 -0.411575 6 6 0 -2.874487 0.133589 -0.755196 7 1 0 0.680046 -1.481912 2.169247 8 1 0 -3.171547 -2.022905 -0.580439 9 1 0 -1.206122 -2.375245 0.910179 10 6 0 0.433876 -0.501329 1.789257 11 6 0 -0.201187 2.168239 0.730974 12 1 0 -2.366303 2.202519 -0.771570 13 1 0 -3.744123 0.221658 -1.403953 14 1 0 0.696423 2.148605 1.334685 15 8 0 2.123577 1.068201 -0.529322 16 16 0 2.168584 -0.337680 -0.412914 17 8 0 1.830313 -1.452059 -1.205935 18 1 0 -0.422129 3.153003 0.343788 19 1 0 1.067243 0.277690 2.188715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472398 0.000000 4 C 2.871283 2.524552 1.486373 0.000000 5 C 2.436393 2.832607 2.526091 1.471973 0.000000 6 C 1.457680 2.439531 2.875422 2.467883 1.346956 7 H 4.042962 2.700596 2.137374 3.486211 4.663242 8 H 1.089493 2.133624 3.469108 3.959341 3.392737 9 H 2.130007 1.090139 2.187895 3.497444 3.922667 10 C 3.676897 2.443760 1.346755 2.487641 3.782406 11 C 4.214566 3.778256 2.484931 1.344395 2.440235 12 H 3.440852 3.923009 3.498027 2.186470 1.090498 13 H 2.184028 3.394736 3.962485 3.469217 2.134201 14 H 4.918723 4.221103 2.774045 2.145434 3.453476 15 O 5.186969 4.483261 3.396848 3.223790 4.255605 16 S 4.783967 3.907644 3.108606 3.531699 4.564108 17 O 4.473172 3.738006 3.480870 4.110549 4.831227 18 H 4.873972 4.661820 3.486023 2.138274 2.700338 19 H 4.601397 3.453629 2.144452 2.774835 4.222053 6 7 8 9 10 6 C 0.000000 7 H 4.878208 0.000000 8 H 2.183861 4.763215 0.000000 9 H 3.442551 2.437402 2.491782 0.000000 10 C 4.221685 1.080063 4.574901 2.640820 0.000000 11 C 3.673559 4.021045 5.301747 4.656743 2.941065 12 H 2.130491 5.612815 4.305712 5.013005 4.659360 13 H 1.088535 5.936597 2.458471 4.305874 5.308010 14 H 4.602096 3.725240 6.002531 4.925961 2.701429 15 O 5.089712 3.983608 6.131548 5.001638 3.270217 16 S 5.076595 3.192579 5.602235 4.158231 2.808122 17 O 4.985237 3.565930 5.073038 3.814466 3.438764 18 H 4.042115 5.101915 5.933255 5.612216 4.021974 19 H 4.921850 1.801805 5.561320 3.720337 1.080552 11 12 13 14 15 11 C 0.000000 12 H 2.635630 0.000000 13 H 4.571596 2.494415 0.000000 14 H 1.081922 3.717460 5.561628 0.000000 15 O 2.864080 4.637283 5.992622 2.584292 0.000000 16 S 3.633720 5.210225 6.021222 3.376829 1.411410 17 O 4.580956 5.581774 5.823648 4.550300 2.625932 18 H 1.080967 2.434596 4.762670 1.800514 3.404312 19 H 2.703349 4.925190 6.004968 2.089784 3.021337 16 17 18 19 16 S 0.000000 17 O 1.408953 0.000000 18 H 4.412399 5.355533 0.000000 19 H 2.891385 3.885609 3.726850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071044 0.7192537 0.6235776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4909964528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120826888862E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030836 -0.000043669 -0.000103453 2 6 0.000059800 0.000047646 -0.000100799 3 6 -0.000171616 0.000145154 0.000053437 4 6 -0.000341989 0.000129914 0.000121067 5 6 -0.000422509 0.000030785 0.000212810 6 6 -0.000218801 -0.000050299 0.000106538 7 1 -0.000011998 0.000026569 0.000014462 8 1 0.000022298 -0.000001781 -0.000017707 9 1 0.000019627 0.000013108 -0.000021640 10 6 -0.000233528 0.000267976 0.000162564 11 6 -0.000434415 0.000206667 0.000122095 12 1 -0.000050533 -0.000008089 0.000035041 13 1 -0.000020889 -0.000011454 0.000014576 14 1 -0.000035321 0.000024053 0.000003548 15 8 0.000993598 -0.000275346 -0.000032559 16 16 0.000755079 -0.000452677 -0.000351600 17 8 0.000140482 -0.000087013 -0.000258348 18 1 -0.000049160 0.000011207 0.000021915 19 1 -0.000030960 0.000027248 0.000018053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993598 RMS 0.000228968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009518858 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.84608 # 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 -2.534472 -1.198138 -0.267599 2 6 0 -1.471570 -1.383354 0.539127 3 6 0 -0.617081 -0.266288 0.975199 4 6 0 -0.954649 1.086577 0.459950 5 6 0 -2.139653 1.202163 -0.405712 6 6 0 -2.880882 0.132280 -0.752353 7 1 0 0.676566 -1.473952 2.173638 8 1 0 -3.166095 -2.026561 -0.586567 9 1 0 -1.199466 -2.374071 0.903625 10 6 0 0.427728 -0.494126 1.793562 11 6 0 -0.212917 2.173694 0.734046 12 1 0 -2.383287 2.203810 -0.761396 13 1 0 -3.751905 0.218425 -1.399529 14 1 0 0.686567 2.155490 1.334996 15 8 0 2.143585 1.063473 -0.529757 16 16 0 2.176233 -0.342632 -0.416254 17 8 0 1.833140 -1.453872 -1.211239 18 1 0 -0.438203 3.158582 0.349791 19 1 0 1.058390 0.286832 2.193473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472463 0.000000 4 C 2.871427 2.524685 1.486499 0.000000 5 C 2.436473 2.832658 2.526161 1.472062 0.000000 6 C 1.457737 2.439514 2.875429 2.467942 1.346934 7 H 4.043078 2.700800 2.137342 3.486244 4.663232 8 H 1.089482 2.133616 3.469170 3.959459 3.392779 9 H 2.129982 1.090147 2.187931 3.497551 3.922724 10 C 3.676771 2.443699 1.346571 2.487591 3.782281 11 C 4.214518 3.778199 2.484958 1.344291 2.440334 12 H 3.440922 3.923051 3.498089 2.186527 1.090488 13 H 2.184046 3.394703 3.962499 3.469292 2.134190 14 H 4.918356 4.220708 2.773799 2.145197 3.453464 15 O 5.202675 4.494310 3.413859 3.252554 4.287278 16 S 4.790066 3.911818 3.121631 3.551450 4.584035 17 O 4.475700 3.740303 3.492056 4.125351 4.846286 18 H 4.874067 4.661853 3.486097 2.138237 2.700610 19 H 4.601160 3.453561 2.144140 2.774351 4.221502 6 7 8 9 10 6 C 0.000000 7 H 4.878201 0.000000 8 H 2.183901 4.763418 0.000000 9 H 3.442560 2.437753 2.491800 0.000000 10 C 4.221489 1.080018 4.574815 2.640822 0.000000 11 C 3.673526 4.021060 5.301642 4.656629 2.941132 12 H 2.130474 5.612758 4.305739 5.013055 4.659235 13 H 1.088548 5.936583 2.458463 4.305868 5.307814 14 H 4.601858 3.725087 6.002079 4.925456 2.701434 15 O 5.114874 3.987357 6.143633 5.004725 3.281477 16 S 5.090473 3.199442 5.604024 4.155017 2.821969 17 O 4.994843 3.577075 5.070556 3.810002 3.453277 18 H 4.042266 5.101911 5.933285 5.612174 4.022012 19 H 4.921346 1.801817 5.561176 3.720487 1.080536 11 12 13 14 15 11 C 0.000000 12 H 2.635860 0.000000 13 H 4.571614 2.494410 0.000000 14 H 1.081917 3.717687 5.561464 0.000000 15 O 2.895322 4.674034 6.018921 2.606283 0.000000 16 S 3.655561 5.233805 6.035266 3.395084 1.411056 17 O 4.596707 5.599934 5.833075 4.563490 2.626369 18 H 1.080930 2.435094 4.762905 1.800535 3.439290 19 H 2.703035 4.924551 6.004439 2.089766 3.032623 16 17 18 19 16 S 0.000000 17 O 1.408747 0.000000 18 H 4.436282 5.373132 0.000000 19 H 2.908002 3.901583 3.726379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044393 0.7150263 0.6199859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1550808307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121934883866E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022678 -0.000035631 -0.000090266 2 6 0.000060318 0.000044852 -0.000101907 3 6 -0.000152133 0.000132211 0.000037106 4 6 -0.000312721 0.000118117 0.000101898 5 6 -0.000395416 0.000027409 0.000200530 6 6 -0.000213239 -0.000046634 0.000112453 7 1 -0.000009801 0.000024514 0.000011095 8 1 0.000019879 -0.000000500 -0.000015436 9 1 0.000018680 0.000013933 -0.000021940 10 6 -0.000205298 0.000244835 0.000131241 11 6 -0.000390202 0.000186429 0.000091009 12 1 -0.000046776 -0.000009134 0.000033545 13 1 -0.000020519 -0.000010834 0.000016046 14 1 -0.000031890 0.000021903 0.000000485 15 8 0.000905407 -0.000262279 -0.000006693 16 16 0.000692660 -0.000415024 -0.000294838 17 8 0.000130966 -0.000068114 -0.000237862 18 1 -0.000044085 0.000009509 0.000018063 19 1 -0.000028508 0.000024438 0.000015470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905407 RMS 0.000208605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010658857 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.11181 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533790 -1.199572 -0.270054 2 6 0 -1.469881 -1.382204 0.535878 3 6 0 -0.621282 -0.262257 0.976235 4 6 0 -0.963645 1.090240 0.462871 5 6 0 -2.151288 1.203273 -0.399646 6 6 0 -2.887706 0.131003 -0.749081 7 1 0 0.673454 -1.466023 2.177370 8 1 0 -3.160846 -2.030120 -0.592452 9 1 0 -1.192412 -2.372862 0.896495 10 6 0 0.421813 -0.486924 1.797383 11 6 0 -0.224440 2.179083 0.736484 12 1 0 -2.400723 2.205059 -0.750857 13 1 0 -3.760386 0.215237 -1.394294 14 1 0 0.677034 2.162360 1.334483 15 8 0 2.163565 1.058626 -0.529675 16 16 0 2.183934 -0.347639 -0.419304 17 8 0 1.836028 -1.455478 -1.216609 18 1 0 -0.454060 3.164030 0.355052 19 1 0 1.049570 0.295992 2.198004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871545 2.524794 1.486608 0.000000 5 C 2.436548 2.832705 2.526212 1.472144 0.000000 6 C 1.457791 2.439497 2.875421 2.467989 1.346914 7 H 4.043178 2.701001 2.137315 3.486270 4.663188 8 H 1.089472 2.133609 3.469222 3.959550 3.392817 9 H 2.129962 1.090154 2.187967 3.497633 3.922775 10 C 3.676649 2.443650 1.346405 2.487542 3.782136 11 C 4.214442 3.778112 2.484976 1.344198 2.440439 12 H 3.440987 3.923087 3.498129 2.186584 1.090478 13 H 2.184065 3.394672 3.962497 3.469358 2.134182 14 H 4.917979 4.220302 2.773578 2.144989 3.453470 15 O 5.218429 4.504995 3.430433 3.281096 4.319235 16 S 4.796351 3.915745 3.134336 3.571132 4.604331 17 O 4.478477 3.742407 3.502958 4.139988 4.861591 18 H 4.874121 4.661849 3.486155 2.138202 2.700874 19 H 4.600923 3.453497 2.143854 2.773906 4.220953 6 7 8 9 10 6 C 0.000000 7 H 4.878162 0.000000 8 H 2.183939 4.763609 0.000000 9 H 3.442569 2.438125 2.491820 0.000000 10 C 4.221283 1.079976 4.574736 2.640849 0.000000 11 C 3.673489 4.021089 5.301503 4.656476 2.941214 12 H 2.130461 5.612657 4.305766 5.013097 4.659078 13 H 1.088561 5.936527 2.458460 4.305863 5.307600 14 H 4.601632 3.725001 6.001607 4.924926 2.701503 15 O 5.140424 3.990284 6.155781 5.007160 3.292054 16 S 5.104839 3.205471 5.606014 4.151213 2.835167 17 O 5.004914 3.587587 5.068385 3.805030 3.467311 18 H 4.042399 5.101913 5.933266 5.612085 4.022056 19 H 4.920841 1.801828 5.561029 3.720644 1.080525 11 12 13 14 15 11 C 0.000000 12 H 2.636108 0.000000 13 H 4.571632 2.494411 0.000000 14 H 1.081914 3.717936 5.561313 0.000000 15 O 2.925944 4.711258 6.045830 2.627373 0.000000 16 S 3.677015 5.257878 6.049989 3.412714 1.410737 17 O 4.611955 5.618408 5.843176 4.576034 2.626761 18 H 1.080896 2.435602 4.763127 1.800556 3.473821 19 H 2.702808 4.923905 6.003899 2.089924 3.043489 16 17 18 19 16 S 0.000000 17 O 1.408559 0.000000 18 H 4.459872 5.390220 0.000000 19 H 2.924268 3.917365 3.725992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022153 0.7108298 0.6163717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8273999981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122945236653E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015384 -0.000028267 -0.000078691 2 6 0.000059443 0.000042153 -0.000102103 3 6 -0.000134931 0.000119982 0.000023280 4 6 -0.000285574 0.000107051 0.000084732 5 6 -0.000369650 0.000024421 0.000189583 6 6 -0.000206980 -0.000043490 0.000116921 7 1 -0.000008010 0.000022623 0.000008297 8 1 0.000017654 0.000000673 -0.000013468 9 1 0.000017546 0.000014796 -0.000022112 10 6 -0.000180798 0.000223081 0.000104744 11 6 -0.000348635 0.000167365 0.000062772 12 1 -0.000043151 -0.000010184 0.000032272 13 1 -0.000019892 -0.000010318 0.000017315 14 1 -0.000028690 0.000019798 -0.000002549 15 8 0.000823172 -0.000248936 0.000015942 16 16 0.000635943 -0.000379081 -0.000246487 17 8 0.000122769 -0.000051377 -0.000218246 18 1 -0.000039329 0.000007940 0.000014655 19 1 -0.000026274 0.000021767 0.000013145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823172 RMS 0.000190070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012022548 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.37755 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533282 -1.200941 -0.272382 2 6 0 -1.468056 -1.381029 0.532334 3 6 0 -0.625364 -0.258232 0.976930 4 6 0 -0.972627 1.093867 0.465533 5 6 0 -2.163228 1.204372 -0.393355 6 6 0 -2.894964 0.129763 -0.745364 7 1 0 0.670671 -1.458142 2.180477 8 1 0 -3.155821 -2.033573 -0.598107 9 1 0 -1.184997 -2.371618 0.888788 10 6 0 0.416112 -0.479746 1.800738 11 6 0 -0.235694 2.184377 0.738227 12 1 0 -2.418610 2.206271 -0.739906 13 1 0 -3.769573 0.212102 -1.388225 14 1 0 0.667933 2.169157 1.333007 15 8 0 2.183471 1.053678 -0.529045 16 16 0 2.191693 -0.352684 -0.422074 17 8 0 1.838992 -1.456868 -1.222035 18 1 0 -0.469637 3.169325 0.359521 19 1 0 1.040788 0.305139 2.202299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472572 0.000000 4 C 2.871638 2.524880 1.486704 0.000000 5 C 2.436617 2.832748 2.526246 1.472220 0.000000 6 C 1.457841 2.439482 2.875400 2.468026 1.346898 7 H 4.043264 2.701199 2.137292 3.486289 4.663108 8 H 1.089463 2.133604 3.469264 3.959615 3.392853 9 H 2.129946 1.090160 2.188003 3.497689 3.922822 10 C 3.676529 2.443613 1.346254 2.487493 3.781969 11 C 4.214335 3.777993 2.484987 1.344115 2.440548 12 H 3.441049 3.923120 3.498147 2.186640 1.090467 13 H 2.184082 3.394643 3.962477 3.469414 2.134177 14 H 4.917582 4.219875 2.773378 2.144807 3.453492 15 O 5.234209 4.515304 3.446538 3.309344 4.351427 16 S 4.802847 3.919458 3.146736 3.590721 4.624996 17 O 4.481530 3.744346 3.513578 4.154435 4.877158 18 H 4.874131 4.661804 3.486199 2.138168 2.701132 19 H 4.600684 3.453438 2.143589 2.773497 4.220397 6 7 8 9 10 6 C 0.000000 7 H 4.878089 0.000000 8 H 2.183976 4.763790 0.000000 9 H 3.442579 2.438525 2.491843 0.000000 10 C 4.221062 1.079936 4.574663 2.640905 0.000000 11 C 3.673446 4.021136 5.301324 4.656279 2.941315 12 H 2.130453 5.612506 4.305794 5.013134 4.658885 13 H 1.088573 5.936424 2.458462 4.305861 5.307362 14 H 4.601412 3.724985 6.001104 4.924360 2.701643 15 O 5.166326 3.992407 6.167976 5.008940 3.301944 16 S 5.119703 3.210735 5.608234 4.146865 2.847758 17 O 5.015471 3.597508 5.066560 3.799585 3.480878 18 H 4.042514 5.101924 5.933193 5.611943 4.022110 19 H 4.920327 1.801839 5.560879 3.720814 1.080517 11 12 13 14 15 11 C 0.000000 12 H 2.636376 0.000000 13 H 4.571648 2.494419 0.000000 14 H 1.081913 3.718211 5.561172 0.000000 15 O 2.955811 4.748904 6.073317 2.647336 0.000000 16 S 3.697997 5.282439 6.065404 3.429553 1.410448 17 O 4.626620 5.637216 5.853980 4.587774 2.627116 18 H 1.080864 2.436126 4.763335 1.800576 3.507777 19 H 2.702674 4.923241 6.003340 2.090276 3.053895 16 17 18 19 16 S 0.000000 17 O 1.408388 0.000000 18 H 4.483092 5.406731 0.000000 19 H 2.940178 3.932920 3.725690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004416 0.7066643 0.6127398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5082529447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123866587968E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008822 -0.000021487 -0.000068475 2 6 0.000057436 0.000039513 -0.000101663 3 6 -0.000119750 0.000108424 0.000011615 4 6 -0.000260363 0.000096735 0.000069257 5 6 -0.000345145 0.000021810 0.000179876 6 6 -0.000200300 -0.000040819 0.000120300 7 1 -0.000006572 0.000020869 0.000005991 8 1 0.000015608 0.000001744 -0.000011769 9 1 0.000016264 0.000015692 -0.000022201 10 6 -0.000159609 0.000202654 0.000082410 11 6 -0.000309520 0.000149329 0.000036917 12 1 -0.000039643 -0.000011250 0.000031215 13 1 -0.000019046 -0.000009896 0.000018454 14 1 -0.000025777 0.000017748 -0.000005553 15 8 0.000746547 -0.000235365 0.000035733 16 16 0.000584380 -0.000345002 -0.000205144 17 8 0.000115768 -0.000036433 -0.000199638 18 1 -0.000034855 0.000006497 0.000011610 19 1 -0.000024246 0.000019236 0.000011066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746547 RMS 0.000173189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013644432 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.64328 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532966 -1.202242 -0.274583 2 6 0 -1.466117 -1.379831 0.528493 3 6 0 -0.629331 -0.254228 0.977284 4 6 0 -0.981571 1.097443 0.467922 5 6 0 -2.175473 1.205459 -0.386812 6 6 0 -2.902667 0.128564 -0.741184 7 1 0 0.668172 -1.450332 2.183000 8 1 0 -3.151047 -2.036909 -0.603544 9 1 0 -1.177252 -2.370341 0.880496 10 6 0 0.410602 -0.472617 1.803644 11 6 0 -0.246609 2.189545 0.739198 12 1 0 -2.436948 2.207448 -0.728492 13 1 0 -3.779483 0.209033 -1.381287 14 1 0 0.659382 2.175823 1.330412 15 8 0 2.203253 1.048649 -0.527836 16 16 0 2.199517 -0.357746 -0.424569 17 8 0 1.842051 -1.458031 -1.227505 18 1 0 -0.484855 3.174440 0.363133 19 1 0 1.032042 0.314238 2.206353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871706 2.524944 1.486787 0.000000 5 C 2.436683 2.832789 2.526262 1.472291 0.000000 6 C 1.457888 2.439469 2.875363 2.468051 1.346883 7 H 4.043334 2.701399 2.137272 3.486302 4.662990 8 H 1.089453 2.133600 3.469297 3.959651 3.392885 9 H 2.129935 1.090165 2.188041 3.497719 3.922864 10 C 3.676408 2.443588 1.346115 2.487446 3.781775 11 C 4.214190 3.777836 2.484992 1.344041 2.440664 12 H 3.441110 3.923148 3.498142 2.186696 1.090456 13 H 2.184101 3.394615 3.962439 3.469461 2.134173 14 H 4.917156 4.219419 2.773198 2.144649 3.453530 15 O 5.249992 4.525221 3.462139 3.337217 4.383802 16 S 4.809581 3.922991 3.158843 3.610185 4.646028 17 O 4.484893 3.746147 3.523913 4.168664 4.893000 18 H 4.874093 4.661716 3.486232 2.138135 2.701387 19 H 4.600439 3.453387 2.143345 2.773119 4.219826 6 7 8 9 10 6 C 0.000000 7 H 4.877976 0.000000 8 H 2.184012 4.763962 0.000000 9 H 3.442590 2.438960 2.491870 0.000000 10 C 4.220820 1.079898 4.574594 2.640992 0.000000 11 C 3.673393 4.021206 5.301097 4.656031 2.941442 12 H 2.130449 5.612300 4.305823 5.013165 4.658648 13 H 1.088584 5.936267 2.458469 4.305861 5.307094 14 H 4.601193 3.725048 6.000556 4.923745 2.701865 15 O 5.192542 3.993747 6.180205 5.010061 3.311140 16 S 5.135078 3.215304 5.610719 4.142017 2.859781 17 O 5.026543 3.606882 5.065121 3.793701 3.493988 18 H 4.042610 5.101951 5.933060 5.611745 4.022181 19 H 4.919795 1.801848 5.560724 3.721001 1.080511 11 12 13 14 15 11 C 0.000000 12 H 2.636668 0.000000 13 H 4.571661 2.494434 0.000000 14 H 1.081916 3.718514 5.561034 0.000000 15 O 2.984769 4.786914 6.101350 2.665923 0.000000 16 S 3.718411 5.307486 6.081529 3.445424 1.410186 17 O 4.640607 5.656376 5.865526 4.598537 2.627441 18 H 1.080834 2.436676 4.763530 1.800595 3.541008 19 H 2.702641 4.922545 6.002750 2.090848 3.063802 16 17 18 19 16 S 0.000000 17 O 1.408232 0.000000 18 H 4.505848 5.422583 0.000000 19 H 2.955725 3.948219 3.725478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991311 0.7025301 0.6090955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1980081447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124706897577E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002878 -0.000015211 -0.000059397 2 6 0.000054511 0.000036893 -0.000100828 3 6 -0.000106329 0.000097484 0.000001751 4 6 -0.000236947 0.000087236 0.000055211 5 6 -0.000321839 0.000019581 0.000171350 6 6 -0.000193431 -0.000038595 0.000122884 7 1 -0.000005434 0.000019232 0.000004105 8 1 0.000013706 0.000002727 -0.000010290 9 1 0.000014865 0.000016625 -0.000022246 10 6 -0.000141364 0.000183494 0.000063673 11 6 -0.000272747 0.000132183 0.000013094 12 1 -0.000036234 -0.000012345 0.000030361 13 1 -0.000018007 -0.000009569 0.000019528 14 1 -0.000023207 0.000015752 -0.000008546 15 8 0.000675297 -0.000221625 0.000053029 16 16 0.000537483 -0.000312904 -0.000169639 17 8 0.000109857 -0.000022989 -0.000182129 18 1 -0.000030642 0.000005176 0.000008866 19 1 -0.000022415 0.000016854 0.000009222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675297 RMS 0.000157832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015574101 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.90900 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532865 -1.203470 -0.276655 2 6 0 -1.464087 -1.378617 0.524349 3 6 0 -0.633186 -0.250265 0.977292 4 6 0 -0.990447 1.100952 0.470015 5 6 0 -2.188020 1.206535 -0.379989 6 6 0 -2.910826 0.127413 -0.736513 7 1 0 0.665908 -1.442619 2.184976 8 1 0 -3.146557 -2.040114 -0.608767 9 1 0 -1.169212 -2.369037 0.871603 10 6 0 0.405262 -0.465566 1.806120 11 6 0 -0.257107 2.194550 0.739312 12 1 0 -2.455731 2.208593 -0.716561 13 1 0 -3.790138 0.206044 -1.373430 14 1 0 0.651507 2.182291 1.326532 15 8 0 2.222853 1.043563 -0.526014 16 16 0 2.207411 -0.362805 -0.426791 17 8 0 1.845225 -1.458953 -1.233011 18 1 0 -0.499623 3.179344 0.365805 19 1 0 1.023332 0.323251 2.210167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467745 1.472662 0.000000 4 C 2.871747 2.524985 1.486860 0.000000 5 C 2.436744 2.832829 2.526260 1.472357 0.000000 6 C 1.457934 2.439458 2.875311 2.468065 1.346871 7 H 4.043387 2.701603 2.137254 3.486310 4.662829 8 H 1.089445 2.133598 3.469320 3.959657 3.392914 9 H 2.129929 1.090169 2.188079 3.497722 3.922904 10 C 3.676282 2.443576 1.345988 2.487400 3.781549 11 C 4.214001 3.777635 2.484992 1.343973 2.440785 12 H 3.441169 3.923174 3.498113 2.186753 1.090445 13 H 2.184119 3.394588 3.962381 3.469499 2.134172 14 H 4.916688 4.218922 2.773037 2.144511 3.453582 15 O 5.265757 4.534726 3.477194 3.364620 4.416298 16 S 4.816584 3.926377 3.170663 3.629482 4.667423 17 O 4.488604 3.747841 3.533962 4.182636 4.909128 18 H 4.874002 4.661581 3.486255 2.138102 2.701642 19 H 4.600185 3.453344 2.143117 2.772770 4.219227 6 7 8 9 10 6 C 0.000000 7 H 4.877820 0.000000 8 H 2.184047 4.764126 0.000000 9 H 3.442604 2.439439 2.491903 0.000000 10 C 4.220551 1.079862 4.574528 2.641116 0.000000 11 C 3.673327 4.021305 5.300813 4.655724 2.941603 12 H 2.130451 5.612032 4.305854 5.013192 4.658361 13 H 1.088594 5.936050 2.458481 4.305865 5.306786 14 H 4.600967 3.725199 5.999949 4.923065 2.702182 15 O 5.219032 3.994326 6.192454 5.010517 3.319632 16 S 5.150980 3.219247 5.613507 4.136712 2.871270 17 O 5.038163 3.615755 5.064121 3.787411 3.506655 18 H 4.042683 5.101999 5.932858 5.611481 4.022275 19 H 4.919235 1.801856 5.560563 3.721212 1.080507 11 12 13 14 15 11 C 0.000000 12 H 2.636989 0.000000 13 H 4.571667 2.494459 0.000000 14 H 1.081923 3.718851 5.560896 0.000000 15 O 3.012644 4.825220 6.129895 2.682863 0.000000 16 S 3.738142 5.333006 6.098386 3.460129 1.409948 17 O 4.653809 5.675900 5.877861 4.608132 2.627743 18 H 1.080806 2.437259 4.763712 1.800614 3.573342 19 H 2.702720 4.921801 6.002116 2.091672 3.073172 16 17 18 19 16 S 0.000000 17 O 1.408087 0.000000 18 H 4.528031 5.437676 0.000000 19 H 2.970903 3.963235 3.725363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983006 0.6984282 0.6054448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8971402726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125473647565E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002545 -0.000009381 -0.000051256 2 6 0.000050843 0.000034291 -0.000099798 3 6 -0.000094476 0.000087148 -0.000006595 4 6 -0.000215193 0.000078647 0.000042384 5 6 -0.000299638 0.000017729 0.000163936 6 6 -0.000186605 -0.000036800 0.000124950 7 1 -0.000004551 0.000017693 0.000002580 8 1 0.000011932 0.000003615 -0.000009008 9 1 0.000013374 0.000017598 -0.000022284 10 6 -0.000125721 0.000165559 0.000048013 11 6 -0.000238261 0.000115776 -0.000008999 12 1 -0.000032911 -0.000013474 0.000029707 13 1 -0.000016788 -0.000009329 0.000020589 14 1 -0.000021050 0.000013801 -0.000011550 15 8 0.000609248 -0.000207778 0.000068147 16 16 0.000494863 -0.000282861 -0.000138998 17 8 0.000104925 -0.000010832 -0.000165785 18 1 -0.000026678 0.000003973 0.000006375 19 1 -0.000020768 0.000014623 0.000007593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609248 RMS 0.000143905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017873305 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.17472 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533006 -1.204619 -0.278595 2 6 0 -1.461988 -1.377395 0.519895 3 6 0 -0.636929 -0.246366 0.976949 4 6 0 -0.999222 1.104373 0.471787 5 6 0 -2.200860 1.207599 -0.372861 6 6 0 -2.919455 0.126321 -0.731321 7 1 0 0.663831 -1.435036 2.186441 8 1 0 -3.142393 -2.043171 -0.613778 9 1 0 -1.160914 -2.367714 0.862092 10 6 0 0.400070 -0.458626 1.808182 11 6 0 -0.267098 2.199348 0.738471 12 1 0 -2.474944 2.209712 -0.704059 13 1 0 -3.801563 0.203155 -1.364596 14 1 0 0.644441 2.188489 1.321190 15 8 0 2.242204 1.038450 -0.523540 16 16 0 2.215376 -0.367836 -0.428737 17 8 0 1.848536 -1.459613 -1.238541 18 1 0 -0.513833 3.184001 0.367440 19 1 0 1.014654 0.332131 2.213742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467742 1.472701 0.000000 4 C 2.871761 2.525003 1.486923 0.000000 5 C 2.436802 2.832868 2.526239 1.472420 0.000000 6 C 1.457980 2.439449 2.875240 2.468066 1.346861 7 H 4.043421 2.701814 2.137237 3.486313 4.662617 8 H 1.089436 2.133597 3.469333 3.959630 3.392938 9 H 2.129928 1.090172 2.188120 3.497695 3.922940 10 C 3.676150 2.443579 1.345871 2.487355 3.781282 11 C 4.213758 3.777384 2.484987 1.343911 2.440914 12 H 3.441227 3.923197 3.498057 2.186811 1.090433 13 H 2.184139 3.394563 3.962299 3.469526 2.134173 14 H 4.916164 4.218370 2.772892 2.144393 3.453650 15 O 5.281476 4.543798 3.491651 3.391440 4.448836 16 S 4.823887 3.929646 3.182193 3.648559 4.689164 17 O 4.492709 3.749457 3.543713 4.196304 4.925549 18 H 4.873849 4.661392 3.486269 2.138070 2.701902 19 H 4.599917 3.453310 2.142905 2.772447 4.218589 6 7 8 9 10 6 C 0.000000 7 H 4.877612 0.000000 8 H 2.184082 4.764283 0.000000 9 H 3.442621 2.439975 2.491943 0.000000 10 C 4.220247 1.079827 4.574463 2.641282 0.000000 11 C 3.673245 4.021441 5.300459 4.655346 2.941806 12 H 2.130458 5.611691 4.305886 5.013215 4.658013 13 H 1.088603 5.935762 2.458498 4.305872 5.306429 14 H 4.600728 3.725449 5.999264 4.922303 2.702609 15 O 5.245748 3.994170 6.204710 5.010303 3.327405 16 S 5.167421 3.222634 5.616644 4.130991 2.882254 17 O 5.050366 3.624173 5.063620 3.780753 3.518885 18 H 4.042734 5.102074 5.932575 5.611143 4.022398 19 H 4.918634 1.801861 5.560393 3.721454 1.080505 11 12 13 14 15 11 C 0.000000 12 H 2.637344 0.000000 13 H 4.571665 2.494493 0.000000 14 H 1.081935 3.719227 5.560751 0.000000 15 O 3.039236 4.863735 6.158913 2.697863 0.000000 16 S 3.757058 5.358979 6.115997 3.473453 1.409733 17 O 4.666099 5.695796 5.891036 4.616353 2.628026 18 H 1.080779 2.437890 4.763881 1.800634 3.604577 19 H 2.702926 4.920992 6.001423 2.092790 3.081960 16 17 18 19 16 S 0.000000 17 O 1.407953 0.000000 18 H 4.549508 5.451891 0.000000 19 H 2.985697 3.977935 3.725354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979710 0.6943614 0.6017953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6062686385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126173998486E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007508 -0.000003940 -0.000043880 2 6 0.000046551 0.000031672 -0.000098763 3 6 -0.000083986 0.000077413 -0.000013669 4 6 -0.000194980 0.000071103 0.000030595 5 6 -0.000278491 0.000016292 0.000157626 6 6 -0.000179988 -0.000035429 0.000126689 7 1 -0.000003881 0.000016233 0.000001361 8 1 0.000010261 0.000004411 -0.000007889 9 1 0.000011804 0.000018614 -0.000022339 10 6 -0.000112378 0.000148819 0.000034964 11 6 -0.000206060 0.000099932 -0.000029597 12 1 -0.000029654 -0.000014636 0.000029237 13 1 -0.000015385 -0.000009183 0.000021689 14 1 -0.000019385 0.000011883 -0.000014594 15 8 0.000548269 -0.000193920 0.000081382 16 16 0.000456164 -0.000254942 -0.000112460 17 8 0.000100900 0.000000245 -0.000150611 18 1 -0.000022956 0.000002888 0.000004095 19 1 -0.000019297 0.000012544 0.000006164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548269 RMS 0.000131344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020622485 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.44043 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533419 -1.205683 -0.280391 2 6 0 -1.459847 -1.376177 0.515123 3 6 0 -0.640559 -0.242559 0.976246 4 6 0 -1.007852 1.107680 0.473205 5 6 0 -2.213978 1.208649 -0.365402 6 6 0 -2.928567 0.125298 -0.725571 7 1 0 0.661886 -1.427624 2.187431 8 1 0 -3.138606 -2.046061 -0.618570 9 1 0 -1.152398 -2.366383 0.851940 10 6 0 0.395004 -0.451840 1.809843 11 6 0 -0.276481 2.203891 0.736568 12 1 0 -2.494557 2.210805 -0.690937 13 1 0 -3.813783 0.200391 -1.354719 14 1 0 0.638325 2.194336 1.314201 15 8 0 2.261229 1.033343 -0.520377 16 16 0 2.223410 -0.372811 -0.430402 17 8 0 1.852006 -1.459989 -1.244086 18 1 0 -0.527362 3.188366 0.367927 19 1 0 1.006007 0.340827 2.217080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467725 1.472737 0.000000 4 C 2.871744 2.524996 1.486978 0.000000 5 C 2.436857 2.832907 2.526198 1.472479 0.000000 6 C 1.458025 2.439444 2.875149 2.468053 1.346852 7 H 4.043437 2.702038 2.137220 3.486311 4.662348 8 H 1.089427 2.133597 3.469336 3.959566 3.392958 9 H 2.129934 1.090174 2.188163 3.497635 3.922975 10 C 3.676006 2.443598 1.345761 2.487310 3.780966 11 C 4.213451 3.777072 2.484978 1.343853 2.441053 12 H 3.441286 3.923219 3.497972 2.186870 1.090420 13 H 2.184160 3.394538 3.962191 3.469543 2.134176 14 H 4.915568 4.217749 2.772763 2.144293 3.453733 15 O 5.297120 4.552411 3.505450 3.417547 4.481320 16 S 4.831521 3.932828 3.193421 3.667345 4.711226 17 O 4.497258 3.751028 3.553152 4.209609 4.942261 18 H 4.873627 4.661141 3.486275 2.138038 2.702170 19 H 4.599630 3.453288 2.142706 2.772146 4.217894 6 7 8 9 10 6 C 0.000000 7 H 4.877346 0.000000 8 H 2.184116 4.764435 0.000000 9 H 3.442643 2.440580 2.491993 0.000000 10 C 4.219898 1.079793 4.574399 2.641497 0.000000 11 C 3.673141 4.021621 5.300023 4.654884 2.942060 12 H 2.130471 5.611266 4.305920 5.013234 4.657590 13 H 1.088611 5.935391 2.458521 4.305885 5.306011 14 H 4.600468 3.725813 5.998481 4.921436 2.703168 15 O 5.272631 3.993305 6.216959 5.009415 3.334440 16 S 5.184410 3.225529 5.620176 4.124901 2.892751 17 O 5.063188 3.632182 5.063690 3.773768 3.530680 18 H 4.042760 5.102182 5.932199 5.610719 4.022559 19 H 4.917979 1.801865 5.560212 3.721734 1.080503 11 12 13 14 15 11 C 0.000000 12 H 2.637741 0.000000 13 H 4.571652 2.494540 0.000000 14 H 1.081952 3.719650 5.560595 0.000000 15 O 3.064322 4.902347 6.188353 2.710609 0.000000 16 S 3.775005 5.385366 6.134380 3.485165 1.409537 17 O 4.677335 5.716058 5.905105 4.622980 2.628293 18 H 1.080753 2.438580 4.764039 1.800654 3.634481 19 H 2.703275 4.920095 6.000654 2.094249 3.090119 16 17 18 19 16 S 0.000000 17 O 1.407828 0.000000 18 H 4.570126 5.465088 0.000000 19 H 3.000085 3.992284 3.725461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981661 0.6903342 0.5981565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3261852975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126814901789E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012051 0.000001131 -0.000037113 2 6 0.000041705 0.000029043 -0.000097855 3 6 -0.000074696 0.000068292 -0.000019690 4 6 -0.000176200 0.000064772 0.000019707 5 6 -0.000258314 0.000015278 0.000152398 6 6 -0.000173724 -0.000034449 0.000128265 7 1 -0.000003384 0.000014839 0.000000404 8 1 0.000008678 0.000005102 -0.000006916 9 1 0.000010172 0.000019661 -0.000022428 10 6 -0.000101055 0.000133242 0.000024114 11 6 -0.000176187 0.000084460 -0.000048896 12 1 -0.000026447 -0.000015821 0.000028942 13 1 -0.000013791 -0.000009125 0.000022871 14 1 -0.000018289 0.000009973 -0.000017715 15 8 0.000492220 -0.000180157 0.000093021 16 16 0.000421128 -0.000229161 -0.000089390 17 8 0.000097700 0.000010381 -0.000136623 18 1 -0.000019480 0.000001915 0.000001998 19 1 -0.000017985 0.000010625 0.000004907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492220 RMS 0.000120101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023914004 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.70613 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534136 -1.206654 -0.282033 2 6 0 -1.457692 -1.374974 0.510029 3 6 0 -0.644071 -0.238877 0.975175 4 6 0 -1.016288 1.110848 0.474235 5 6 0 -2.227344 1.209685 -0.357593 6 6 0 -2.938168 0.124356 -0.719229 7 1 0 0.660022 -1.420430 2.187983 8 1 0 -3.135252 -2.048760 -0.623130 9 1 0 -1.143715 -2.365059 0.841133 10 6 0 0.390048 -0.445254 1.811117 11 6 0 -0.285148 2.208125 0.733492 12 1 0 -2.514522 2.211879 -0.677155 13 1 0 -3.826816 0.197779 -1.343731 14 1 0 0.633299 2.199745 1.305380 15 8 0 2.279838 1.028282 -0.516487 16 16 0 2.231503 -0.377699 -0.431774 17 8 0 1.855656 -1.460057 -1.249631 18 1 0 -0.540075 3.192390 0.367149 19 1 0 0.997395 0.349278 2.220182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467693 1.472772 0.000000 4 C 2.871693 2.524962 1.487025 0.000000 5 C 2.436909 2.832948 2.526134 1.472536 0.000000 6 C 1.458071 2.439442 2.875034 2.468024 1.346844 7 H 4.043430 2.702279 2.137203 3.486305 4.662011 8 H 1.089417 2.133599 3.469328 3.959462 3.392974 9 H 2.129947 1.090174 2.188209 3.497539 3.923007 10 C 3.675848 2.443635 1.345658 2.487266 3.780591 11 C 4.213070 3.776691 2.484965 1.343799 2.441203 12 H 3.441347 3.923240 3.497854 2.186932 1.090405 13 H 2.184183 3.394514 3.962052 3.469548 2.134182 14 H 4.914883 4.217042 2.772650 2.144210 3.453835 15 O 5.312650 4.560537 3.518521 3.442789 4.513628 16 S 4.839515 3.935951 3.204326 3.685754 4.733562 17 O 4.502303 3.752588 3.562258 4.222480 4.959248 18 H 4.873326 4.660821 3.486274 2.138005 2.702452 19 H 4.599317 3.453277 2.142518 2.771866 4.217128 6 7 8 9 10 6 C 0.000000 7 H 4.877010 0.000000 8 H 2.184150 4.764585 0.000000 9 H 3.442670 2.441270 2.492054 0.000000 10 C 4.219494 1.079761 4.574334 2.641770 0.000000 11 C 3.673011 4.021853 5.299489 4.654324 2.942377 12 H 2.130492 5.610741 4.305957 5.013249 4.657079 13 H 1.088618 5.934924 2.458549 4.305903 5.305516 14 H 4.600180 3.726308 5.997576 4.920441 2.703879 15 O 5.299601 3.991761 6.229186 5.007854 3.340712 16 S 5.201941 3.227998 5.624156 4.118494 2.902772 17 O 5.076657 3.639822 5.064410 3.766503 3.542035 18 H 4.042759 5.102332 5.931716 5.610195 4.022764 19 H 4.917254 1.801867 5.560017 3.722063 1.080503 11 12 13 14 15 11 C 0.000000 12 H 2.638191 0.000000 13 H 4.571626 2.494602 0.000000 14 H 1.081975 3.720130 5.560421 0.000000 15 O 3.087657 4.940911 6.218141 2.720774 0.000000 16 S 3.791816 5.412105 6.153541 3.495022 1.409360 17 O 4.687364 5.736663 5.920115 4.627784 2.628547 18 H 1.080729 2.439347 4.764187 1.800675 3.662797 19 H 2.703789 4.919086 5.999787 2.096105 3.097590 16 17 18 19 16 S 0.000000 17 O 1.407710 0.000000 18 H 4.589713 5.477113 0.000000 19 H 3.014032 4.006233 3.725699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989112 0.6863541 0.5945403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0578775130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127403170441E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016219 0.000005849 -0.000030815 2 6 0.000036394 0.000026422 -0.000097173 3 6 -0.000066503 0.000059788 -0.000024844 4 6 -0.000158710 0.000059835 0.000009638 5 6 -0.000239043 0.000014695 0.000148245 6 6 -0.000167895 -0.000033818 0.000129771 7 1 -0.000003033 0.000013496 -0.000000334 8 1 0.000007172 0.000005681 -0.000006067 9 1 0.000008489 0.000020725 -0.000022561 10 6 -0.000091470 0.000118804 0.000015087 11 6 -0.000148724 0.000069139 -0.000067075 12 1 -0.000023299 -0.000017000 0.000028815 13 1 -0.000011998 -0.000009146 0.000024162 14 1 -0.000017838 0.000008052 -0.000020943 15 8 0.000440947 -0.000166540 0.000103324 16 16 0.000389556 -0.000205553 -0.000069231 17 8 0.000095238 0.000019659 -0.000123847 18 1 -0.000016253 0.000001040 0.000000050 19 1 -0.000016811 0.000008872 0.000003801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440947 RMS 0.000110143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027843277 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.97182 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535193 -1.207523 -0.283503 2 6 0 -1.455557 -1.373803 0.504612 3 6 0 -0.647461 -0.235354 0.973726 4 6 0 -1.024472 1.113846 0.474842 5 6 0 -2.240915 1.210705 -0.349421 6 6 0 -2.948255 0.123512 -0.712263 7 1 0 0.658189 -1.413511 2.188130 8 1 0 -3.132399 -2.051243 -0.627438 9 1 0 -1.134926 -2.363758 0.829663 10 6 0 0.385188 -0.438923 1.812014 11 6 0 -0.292987 2.211990 0.729136 12 1 0 -2.534767 2.212935 -0.662685 13 1 0 -3.840664 0.195351 -1.331575 14 1 0 0.629500 2.204621 1.294556 15 8 0 2.297923 1.023314 -0.511838 16 16 0 2.239641 -0.382463 -0.432844 17 8 0 1.859505 -1.459790 -1.255158 18 1 0 -0.551827 3.196023 0.364986 19 1 0 0.988830 0.357416 2.223043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871605 2.524899 1.487065 0.000000 5 C 2.436959 2.832991 2.526044 1.472591 0.000000 6 C 1.458119 2.439444 2.874891 2.467979 1.346838 7 H 4.043401 2.702541 2.137184 3.486293 4.661596 8 H 1.089408 2.133603 3.469308 3.959313 3.392984 9 H 2.129968 1.090171 2.188259 3.497402 3.923039 10 C 3.675672 2.443694 1.345560 2.487220 3.780144 11 C 4.212600 3.776227 2.484948 1.343748 2.441369 12 H 3.441411 3.923259 3.497697 2.186997 1.090389 13 H 2.184208 3.394490 3.961877 3.469541 2.134190 14 H 4.914090 4.216229 2.772550 2.144142 3.453956 15 O 5.328019 4.568145 3.530783 3.466993 4.545607 16 S 4.847893 3.939044 3.214877 3.703683 4.756104 17 O 4.507895 3.754173 3.571000 4.234835 4.976479 18 H 4.872935 4.660421 3.486267 2.137972 2.702755 19 H 4.598972 3.453281 2.142339 2.771602 4.216269 6 7 8 9 10 6 C 0.000000 7 H 4.876593 0.000000 8 H 2.184184 4.764733 0.000000 9 H 3.442704 2.442061 2.492129 0.000000 10 C 4.219023 1.079729 4.574267 2.642110 0.000000 11 C 3.672850 4.022146 5.298841 4.653648 2.942769 12 H 2.130521 5.610101 4.305998 5.013260 4.656461 13 H 1.088624 5.934344 2.458583 4.305927 5.304930 14 H 4.599856 3.726953 5.996526 4.919289 2.704769 15 O 5.326556 3.989570 6.241367 5.005630 3.346189 16 S 5.219996 3.230102 5.628633 4.111832 2.912314 17 O 5.090789 3.647126 5.065862 3.759023 3.552931 18 H 4.042729 5.102529 5.931109 5.609553 4.023024 19 H 4.916439 1.801868 5.559803 3.722450 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.638702 0.000000 13 H 4.571584 2.494679 0.000000 14 H 1.082006 3.720679 5.560225 0.000000 15 O 3.108984 4.979242 6.248179 2.728035 0.000000 16 S 3.807308 5.439108 6.173468 3.502780 1.409200 17 O 4.696021 5.757565 5.936098 4.630535 2.628791 18 H 1.080705 2.440210 4.764326 1.800698 3.689249 19 H 2.704488 4.917938 5.998799 2.098421 3.104306 16 17 18 19 16 S 0.000000 17 O 1.407600 0.000000 18 H 4.608078 5.487803 0.000000 19 H 3.027488 4.019725 3.726082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002308 0.6824315 0.5909618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8025220110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127945506981E-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020017 0.000010205 -0.000024881 2 6 0.000030647 0.000023815 -0.000096787 3 6 -0.000059270 0.000051944 -0.000029287 4 6 -0.000142388 0.000056471 0.000000323 5 6 -0.000220618 0.000014538 0.000145124 6 6 -0.000162585 -0.000033459 0.000131312 7 1 -0.000002791 0.000012193 -0.000000896 8 1 0.000005733 0.000006132 -0.000005318 9 1 0.000006775 0.000021767 -0.000022732 10 6 -0.000083376 0.000105479 0.000007540 11 6 -0.000123770 0.000053753 -0.000084278 12 1 -0.000020201 -0.000018136 0.000028827 13 1 -0.000010002 -0.000009230 0.000025581 14 1 -0.000018089 0.000006084 -0.000024297 15 8 0.000394259 -0.000153184 0.000112549 16 16 0.000361275 -0.000184095 -0.000051563 17 8 0.000093453 0.000028175 -0.000112268 18 1 -0.000013282 0.000000254 -0.000001774 19 1 -0.000015754 0.000007293 0.000002826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394259 RMS 0.000101449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032502079 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.23748 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536623 -1.208280 -0.284782 2 6 0 -1.453479 -1.372678 0.498882 3 6 0 -0.650717 -0.232029 0.971893 4 6 0 -1.032340 1.116641 0.474988 5 6 0 -2.254629 1.211708 -0.340887 6 6 0 -2.958811 0.122780 -0.704653 7 1 0 0.656340 -1.406929 2.187903 8 1 0 -3.130116 -2.053481 -0.631465 9 1 0 -1.126107 -2.362498 0.817544 10 6 0 0.380418 -0.432907 1.812541 11 6 0 -0.299889 2.215426 0.723406 12 1 0 -2.555190 2.213978 -0.647524 13 1 0 -3.855311 0.193141 -1.318207 14 1 0 0.627048 2.208865 1.281586 15 8 0 2.315366 1.018489 -0.506406 16 16 0 2.247800 -0.387064 -0.433601 17 8 0 1.863565 -1.459166 -1.260646 18 1 0 -0.562471 3.199208 0.361331 19 1 0 0.980335 0.365168 2.225651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467578 1.472835 0.000000 4 C 2.871477 2.524805 1.487099 0.000000 5 C 2.437008 2.833037 2.525926 1.472643 0.000000 6 C 1.458169 2.439450 2.874716 2.467914 1.346834 7 H 4.043346 2.702831 2.137163 3.486276 4.661091 8 H 1.089397 2.133610 3.469274 3.959113 3.392988 9 H 2.129999 1.090166 2.188313 3.497220 3.923069 10 C 3.675472 2.443777 1.345466 2.487173 3.779613 11 C 4.212029 3.775668 2.484928 1.343698 2.441552 12 H 3.441479 3.923278 3.497497 2.187065 1.090371 13 H 2.184236 3.394466 3.961660 3.469520 2.134202 14 H 4.913166 4.215289 2.772464 2.144090 3.454099 15 O 5.343165 4.575201 3.542148 3.489972 4.577071 16 S 4.856670 3.942134 3.225035 3.721019 4.778758 17 O 4.514079 3.755822 3.579345 4.246584 4.993901 18 H 4.872442 4.659930 3.486253 2.137937 2.703084 19 H 4.598588 3.453301 2.142168 2.771352 4.215298 6 7 8 9 10 6 C 0.000000 7 H 4.876084 0.000000 8 H 2.184219 4.764883 0.000000 9 H 3.442745 2.442972 2.492222 0.000000 10 C 4.218471 1.079698 4.574196 2.642529 0.000000 11 C 3.672653 4.022510 5.298059 4.652837 2.943247 12 H 2.130559 5.609326 4.306042 5.013266 4.655718 13 H 1.088629 5.933635 2.458624 4.305958 5.304236 14 H 4.599486 3.727765 5.995301 4.917951 2.705864 15 O 5.353367 3.986767 6.253472 5.002764 3.350833 16 S 5.238531 3.231896 5.633655 4.104991 2.921364 17 O 5.105584 3.654122 5.068128 3.751402 3.563342 18 H 4.042669 5.102780 5.930361 5.608778 4.023345 19 H 4.915516 1.801867 5.559567 3.722905 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.639286 0.000000 13 H 4.571525 2.494777 0.000000 14 H 1.082045 3.721307 5.560001 0.000000 15 O 3.128043 5.017113 6.278334 2.732092 0.000000 16 S 3.821301 5.466251 6.194120 3.508212 1.409058 17 O 4.703150 5.778694 5.953064 4.631023 2.629026 18 H 1.080682 2.441187 4.764460 1.800723 3.713549 19 H 2.705396 4.916622 5.997666 2.101259 3.110188 16 17 18 19 16 S 0.000000 17 O 1.407495 0.000000 18 H 4.625028 5.496991 0.000000 19 H 3.040385 4.032686 3.726623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021457 0.6785799 0.5874385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5614459458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128448488202E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023470 0.000014152 -0.000019180 2 6 0.000024515 0.000021246 -0.000096734 3 6 -0.000052903 0.000044798 -0.000033167 4 6 -0.000127076 0.000054796 -0.000008302 5 6 -0.000202992 0.000014779 0.000142982 6 6 -0.000157829 -0.000033238 0.000132922 7 1 -0.000002636 0.000010926 -0.000001312 8 1 0.000004360 0.000006442 -0.000004655 9 1 0.000005048 0.000022731 -0.000022925 10 6 -0.000076521 0.000093226 0.000001162 11 6 -0.000101423 0.000038124 -0.000100609 12 1 -0.000017179 -0.000019175 0.000028945 13 1 -0.000007810 -0.000009350 0.000027125 14 1 -0.000019062 0.000004051 -0.000027768 15 8 0.000351931 -0.000140203 0.000120937 16 16 0.000336144 -0.000164734 -0.000036007 17 8 0.000092274 0.000035992 -0.000101885 18 1 -0.000010581 -0.000000464 -0.000003492 19 1 -0.000014790 0.000005899 0.000001964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351931 RMS 0.000093992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037936238 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.50314 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538455 -1.208916 -0.285848 2 6 0 -1.451499 -1.371616 0.492860 3 6 0 -0.653829 -0.228943 0.969677 4 6 0 -1.039826 1.119204 0.474646 5 6 0 -2.268405 1.212692 -0.332004 6 6 0 -2.969798 0.122177 -0.696390 7 1 0 0.654438 -1.400746 2.187330 8 1 0 -3.128471 -2.055447 -0.635178 9 1 0 -1.117346 -2.361299 0.804811 10 6 0 0.375740 -0.427265 1.812701 11 6 0 -0.305759 2.218373 0.716232 12 1 0 -2.575660 2.215012 -0.631695 13 1 0 -3.870707 0.191182 -1.303613 14 1 0 0.626030 2.212384 1.266375 15 8 0 2.332039 1.013858 -0.500181 16 16 0 2.255949 -0.391462 -0.434035 17 8 0 1.867845 -1.458165 -1.266071 18 1 0 -0.571876 3.201894 0.356100 19 1 0 0.971946 0.372460 2.227988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467490 1.472866 0.000000 4 C 2.871304 2.524676 1.487128 0.000000 5 C 2.437056 2.833087 2.525775 1.472695 0.000000 6 C 1.458221 2.439460 2.874504 2.467829 1.346830 7 H 4.043263 2.703155 2.137139 3.486254 4.660484 8 H 1.089387 2.133619 3.469226 3.958857 3.392987 9 H 2.130041 1.090158 2.188372 3.496987 3.923098 10 C 3.675245 2.443887 1.345375 2.487124 3.778985 11 C 4.211343 3.775001 2.484903 1.343648 2.441756 12 H 3.441552 3.923297 3.497247 2.187137 1.090351 13 H 2.184266 3.394440 3.961396 3.469483 2.134216 14 H 4.912093 4.214203 2.772390 2.144051 3.454266 15 O 5.358020 4.581678 3.552526 3.511532 4.607809 16 S 4.865851 3.945251 3.234753 3.737639 4.801406 17 O 4.520889 3.757575 3.587254 4.257637 5.011439 18 H 4.871835 4.659338 3.486235 2.137902 2.703446 19 H 4.598156 3.453339 2.142002 2.771112 4.214193 6 7 8 9 10 6 C 0.000000 7 H 4.875471 0.000000 8 H 2.184255 4.765037 0.000000 9 H 3.442794 2.444021 2.492335 0.000000 10 C 4.217825 1.079669 4.574121 2.643036 0.000000 11 C 3.672416 4.022951 5.297126 4.651872 2.943822 12 H 2.130608 5.608399 4.306092 5.013267 4.654832 13 H 1.088632 5.932778 2.458671 4.305997 5.303415 14 H 4.599064 3.728763 5.993877 4.916399 2.707187 15 O 5.379876 3.983387 6.265462 4.999294 3.354603 16 S 5.257479 3.233426 5.639262 4.098062 2.929896 17 O 5.121015 3.660823 5.071286 3.743736 3.573230 18 H 4.042576 5.103091 5.929455 5.607851 4.023736 19 H 4.914465 1.801866 5.559304 3.723440 1.080501 11 12 13 14 15 11 C 0.000000 12 H 2.639955 0.000000 13 H 4.571447 2.494897 0.000000 14 H 1.082093 3.722028 5.559743 0.000000 15 O 3.144597 5.054263 6.308435 2.732700 0.000000 16 S 3.833628 5.493379 6.215429 3.511131 1.408932 17 O 4.708610 5.799948 5.970991 4.629073 2.629252 18 H 1.080660 2.442299 4.764590 1.800752 3.735430 19 H 2.706536 4.915108 5.996362 2.104680 3.115148 16 17 18 19 16 S 0.000000 17 O 1.407397 0.000000 18 H 4.640378 5.504528 0.000000 19 H 3.052639 4.045030 3.727338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046688 0.6748154 0.5839905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3360328123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128918501264E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026603 0.000017651 -0.000013639 2 6 0.000018045 0.000018731 -0.000096979 3 6 -0.000047302 0.000038375 -0.000036614 4 6 -0.000112627 0.000054838 -0.000016266 5 6 -0.000186181 0.000015361 0.000141688 6 6 -0.000153622 -0.000033006 0.000134619 7 1 -0.000002544 0.000009694 -0.000001623 8 1 0.000003052 0.000006600 -0.000004048 9 1 0.000003347 0.000023543 -0.000023115 10 6 -0.000070665 0.000082000 -0.000004336 11 6 -0.000081765 0.000022149 -0.000116125 12 1 -0.000014268 -0.000020047 0.000029125 13 1 -0.000005461 -0.000009471 0.000028764 14 1 -0.000020715 0.000001944 -0.000031307 15 8 0.000313699 -0.000127727 0.000128700 16 16 0.000314016 -0.000147357 -0.000022244 17 8 0.000091642 0.000043155 -0.000092682 18 1 -0.000008162 -0.000001137 -0.000005118 19 1 -0.000013887 0.000004702 0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314016 RMS 0.000087742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044300668 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.76878 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540712 -1.209423 -0.286679 2 6 0 -1.449660 -1.370632 0.486580 3 6 0 -0.656785 -0.226130 0.967083 4 6 0 -1.046868 1.121506 0.473794 5 6 0 -2.282148 1.213657 -0.322805 6 6 0 -2.981160 0.121717 -0.687489 7 1 0 0.652458 -1.395024 2.186435 8 1 0 -3.127527 -2.057115 -0.638535 9 1 0 -1.108743 -2.360179 0.791526 10 6 0 0.371167 -0.422054 1.812497 11 6 0 -0.310528 2.220779 0.707585 12 1 0 -2.596019 2.216041 -0.615253 13 1 0 -3.886774 0.189507 -1.287815 14 1 0 0.626489 2.215094 1.248896 15 8 0 2.347814 1.009472 -0.493170 16 16 0 2.264053 -0.395618 -0.434143 17 8 0 1.872344 -1.456777 -1.271406 18 1 0 -0.579936 3.204036 0.349251 19 1 0 0.963713 0.379220 2.230023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467380 1.472895 0.000000 4 C 2.871082 2.524511 1.487152 0.000000 5 C 2.437104 2.833142 2.525589 1.472745 0.000000 6 C 1.458278 2.439474 2.874252 2.467720 1.346828 7 H 4.043151 2.703517 2.137112 3.486225 4.659765 8 H 1.089375 2.133631 3.469162 3.958541 3.392979 9 H 2.130094 1.090146 2.188436 3.496700 3.923126 10 C 3.674986 2.444027 1.345287 2.487072 3.778246 11 C 4.210530 3.774215 2.484874 1.343599 2.441984 12 H 3.441631 3.923315 3.496944 2.187213 1.090328 13 H 2.184298 3.394412 3.961079 3.469431 2.134233 14 H 4.910852 4.212951 2.772325 2.144025 3.454459 15 O 5.372506 4.587550 3.561835 3.531492 4.637593 16 S 4.875428 3.948424 3.243988 3.753427 4.823911 17 O 4.528348 3.759475 3.594693 4.267911 5.029003 18 H 4.871105 4.658634 3.486210 2.137866 2.703848 19 H 4.597670 3.453397 2.141841 2.770878 4.212936 6 7 8 9 10 6 C 0.000000 7 H 4.874743 0.000000 8 H 2.184291 4.765197 0.000000 9 H 3.442853 2.445224 2.492471 0.000000 10 C 4.217074 1.079640 4.574040 2.643641 0.000000 11 C 3.672134 4.023477 5.296027 4.650738 2.944505 12 H 2.130668 5.607303 4.306148 5.013263 4.653785 13 H 1.088634 5.931759 2.458725 4.306044 5.302452 14 H 4.598581 3.729960 5.992229 4.914605 2.708761 15 O 5.405907 3.979461 6.277296 4.995275 3.357455 16 S 5.276749 3.234730 5.645484 4.091151 2.937875 17 O 5.137033 3.667233 5.075396 3.736135 3.582547 18 H 4.042450 5.103469 5.928377 5.606758 4.024204 19 H 4.913269 1.801866 5.559011 3.724064 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.640718 0.000000 13 H 4.571348 2.495041 0.000000 14 H 1.082151 3.722850 5.559447 0.000000 15 O 3.158458 5.090403 6.338288 2.729703 0.000000 16 S 3.844158 5.520315 6.237292 3.511418 1.408822 17 O 4.712298 5.821203 5.989822 4.624577 2.629469 18 H 1.080638 2.443562 4.764719 1.800786 3.754665 19 H 2.707923 4.913370 5.994865 2.108735 3.119091 16 17 18 19 16 S 0.000000 17 O 1.407304 0.000000 18 H 4.653976 5.510298 0.000000 19 H 3.064154 4.056661 3.728236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078018 0.6711557 0.5806385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1275772470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000066 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129361631858E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029463 0.000020632 -0.000008181 2 6 0.000011334 0.000016315 -0.000097463 3 6 -0.000042403 0.000032683 -0.000039748 4 6 -0.000098949 0.000056440 -0.000023592 5 6 -0.000170221 0.000016184 0.000141063 6 6 -0.000149958 -0.000032563 0.000136417 7 1 -0.000002496 0.000008503 -0.000001859 8 1 0.000001814 0.000006606 -0.000003478 9 1 0.000001702 0.000024123 -0.000023260 10 6 -0.000065560 0.000071732 -0.000009222 11 6 -0.000064809 0.000005888 -0.000130827 12 1 -0.000011506 -0.000020678 0.000029295 13 1 -0.000003013 -0.000009551 0.000030440 14 1 -0.000022938 -0.000000223 -0.000034816 15 8 0.000279267 -0.000115950 0.000136009 16 16 0.000294741 -0.000131783 -0.000010017 17 8 0.000091495 0.000049729 -0.000084608 18 1 -0.000006026 -0.000001792 -0.000006669 19 1 -0.000013011 0.000003705 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294741 RMS 0.000082653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051113450 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.03441 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543407 -1.209791 -0.287251 2 6 0 -1.448008 -1.369740 0.480089 3 6 0 -0.659574 -0.223620 0.964124 4 6 0 -1.053412 1.123525 0.472423 5 6 0 -2.295751 1.214604 -0.313338 6 6 0 -2.992825 0.121412 -0.677981 7 1 0 0.650391 -1.389812 2.185232 8 1 0 -3.127338 -2.058465 -0.641494 9 1 0 -1.100405 -2.359152 0.777782 10 6 0 0.366719 -0.417323 1.811923 11 6 0 -0.314163 2.222606 0.697483 12 1 0 -2.616097 2.217071 -0.598290 13 1 0 -3.903402 0.188140 -1.270873 14 1 0 0.628410 2.216932 1.229202 15 8 0 2.362579 1.005374 -0.485400 16 16 0 2.272076 -0.399502 -0.433927 17 8 0 1.877057 -1.454997 -1.276628 18 1 0 -0.586589 3.205605 0.340790 19 1 0 0.955703 0.385393 2.231714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467245 1.472924 0.000000 4 C 2.870811 2.524308 1.487171 0.000000 5 C 2.437152 2.833201 2.525366 1.472794 0.000000 6 C 1.458338 2.439493 2.873955 2.467586 1.346827 7 H 4.043010 2.703922 2.137082 3.486190 4.658926 8 H 1.089362 2.133646 3.469081 3.958162 3.392964 9 H 2.130160 1.090131 2.188504 3.496354 3.923153 10 C 3.674693 2.444199 1.345200 2.487015 3.777389 11 C 4.209582 3.773302 2.484840 1.343547 2.442237 12 H 3.441717 3.923333 3.496583 2.187293 1.090302 13 H 2.184333 3.394381 3.960704 3.469361 2.134254 14 H 4.909428 4.211519 2.772267 2.144010 3.454680 15 O 5.386550 4.592810 3.570007 3.549701 4.666200 16 S 4.885383 3.951685 3.252699 3.768283 4.846125 17 O 4.536463 3.761566 3.601632 4.277336 5.046486 18 H 4.870246 4.657813 3.486181 2.137828 2.704293 19 H 4.597126 3.453477 2.141682 2.770647 4.211512 6 7 8 9 10 6 C 0.000000 7 H 4.873891 0.000000 8 H 2.184329 4.765366 0.000000 9 H 3.442920 2.446594 2.492632 0.000000 10 C 4.216206 1.079613 4.573952 2.644352 0.000000 11 C 3.671804 4.024093 5.294751 4.649422 2.945302 12 H 2.130741 5.606027 4.306210 5.013254 4.652564 13 H 1.088634 5.930567 2.458786 4.306097 5.301335 14 H 4.598031 3.731364 5.990340 4.912548 2.710599 15 O 5.431282 3.975019 6.288932 4.990783 3.359348 16 S 5.296235 3.235826 5.652338 4.084372 2.945258 17 O 5.153561 3.673341 5.080506 3.728723 3.591244 18 H 4.042290 5.103914 5.927117 5.605487 4.024753 19 H 4.911912 1.801868 5.558686 3.724785 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.641582 0.000000 13 H 4.571227 2.495212 0.000000 14 H 1.082220 3.723782 5.559109 0.000000 15 O 3.169513 5.125248 6.367680 2.723063 0.000000 16 S 3.852814 5.546865 6.259579 3.509040 1.408728 17 O 4.714162 5.842316 6.009462 4.617506 2.629677 18 H 1.080617 2.444989 4.764850 1.800825 3.771100 19 H 2.709571 4.911386 5.993156 2.113454 3.121920 16 17 18 19 16 S 0.000000 17 O 1.407216 0.000000 18 H 4.665721 5.514236 0.000000 19 H 3.074823 4.067480 3.729323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115336 0.6676173 0.5774018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9371115875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129783514070E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032114 0.000023044 -0.000002746 2 6 0.000004456 0.000014025 -0.000098050 3 6 -0.000038141 0.000027716 -0.000042680 4 6 -0.000085996 0.000059273 -0.000030311 5 6 -0.000155190 0.000017120 0.000140847 6 6 -0.000146765 -0.000031730 0.000138264 7 1 -0.000002472 0.000007365 -0.000002055 8 1 0.000000656 0.000006466 -0.000002920 9 1 0.000000161 0.000024394 -0.000023324 10 6 -0.000060975 0.000062339 -0.000013732 11 6 -0.000050483 -0.000010436 -0.000144642 12 1 -0.000008961 -0.000021004 0.000029399 13 1 -0.000000561 -0.000009546 0.000032078 14 1 -0.000025537 -0.000002408 -0.000038157 15 8 0.000248335 -0.000105000 0.000142957 16 16 0.000278141 -0.000117792 0.000000952 17 8 0.000091763 0.000055707 -0.000077639 18 1 -0.000004182 -0.000002444 -0.000008134 19 1 -0.000012132 0.000002909 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278141 RMS 0.000078647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058139284 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.30003 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546546 -1.210019 -0.287543 2 6 0 -1.446583 -1.368947 0.473448 3 6 0 -0.662188 -0.221434 0.960819 4 6 0 -1.059424 1.125250 0.470541 5 6 0 -2.309109 1.215534 -0.303669 6 6 0 -3.004709 0.121273 -0.667921 7 1 0 0.648245 -1.385147 2.183729 8 1 0 -3.127943 -2.059485 -0.644007 9 1 0 -1.092440 -2.358231 0.763693 10 6 0 0.362426 -0.413105 1.810971 11 6 0 -0.316678 2.223832 0.685996 12 1 0 -2.635720 2.218105 -0.580924 13 1 0 -3.920460 0.187100 -1.252887 14 1 0 0.631715 2.217863 1.207428 15 8 0 2.376249 1.001593 -0.476916 16 16 0 2.279985 -0.403091 -0.433396 17 8 0 1.881970 -1.452837 -1.281713 18 1 0 -0.591827 3.206585 0.330779 19 1 0 0.947987 0.390937 2.233007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467086 1.472953 0.000000 4 C 2.870489 2.524068 1.487187 0.000000 5 C 2.437200 2.833267 2.525104 1.472842 0.000000 6 C 1.458403 2.439515 2.873612 2.467428 1.346828 7 H 4.042839 2.704372 2.137047 3.486149 4.657964 8 H 1.089349 2.133664 3.468983 3.957717 3.392944 9 H 2.130237 1.090111 2.188578 3.495950 3.923179 10 C 3.674364 2.444405 1.345113 2.486955 3.776409 11 C 4.208494 3.772257 2.484800 1.343494 2.442516 12 H 3.441810 3.923351 3.496162 2.187377 1.090273 13 H 2.184369 3.394345 3.960269 3.469273 2.134279 14 H 4.907815 4.209899 2.772214 2.144004 3.454927 15 O 5.400093 4.597466 3.577007 3.566064 4.693438 16 S 4.895692 3.955066 3.260861 3.782139 4.867910 17 O 4.545227 3.763893 3.608053 4.285874 5.063784 18 H 4.869254 4.656871 3.486146 2.137787 2.704785 19 H 4.596519 3.453578 2.141523 2.770414 4.209911 6 7 8 9 10 6 C 0.000000 7 H 4.872913 0.000000 8 H 2.184368 4.765545 0.000000 9 H 3.442997 2.448138 2.492818 0.000000 10 C 4.215218 1.079587 4.573857 2.645173 0.000000 11 C 3.671424 4.024800 5.293291 4.647918 2.946216 12 H 2.130827 5.604566 4.306279 5.013238 4.651162 13 H 1.088632 5.929195 2.458853 4.306158 5.300055 14 H 4.597412 3.732977 5.988200 4.910218 2.712705 15 O 5.455836 3.970083 6.300337 4.985913 3.360250 16 S 5.315820 3.236720 5.659830 4.077847 2.952002 17 O 5.170511 3.679123 5.086641 3.721631 3.599271 18 H 4.042097 5.104430 5.925671 5.604034 4.025384 19 H 4.910387 1.801874 5.558325 3.725607 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.642551 0.000000 13 H 4.571082 2.495410 0.000000 14 H 1.082301 3.724826 5.558727 0.000000 15 O 3.177748 5.158541 6.396410 2.712882 0.000000 16 S 3.859588 5.572843 6.282149 3.504068 1.408651 17 O 4.714215 5.863142 6.029794 4.607928 2.629874 18 H 1.080596 2.446588 4.764985 1.800872 3.784684 19 H 2.711480 4.909144 5.991225 2.118843 3.123542 16 17 18 19 16 S 0.000000 17 O 1.407133 0.000000 18 H 4.675578 5.516340 0.000000 19 H 3.084543 4.077387 3.730599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158397 0.6642136 0.5742960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7652144551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130189158322E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034637 0.000024858 0.000002679 2 6 -0.000002482 0.000011898 -0.000098578 3 6 -0.000034474 0.000023426 -0.000045498 4 6 -0.000073801 0.000062842 -0.000036460 5 6 -0.000141196 0.000018027 0.000140744 6 6 -0.000143953 -0.000030367 0.000140089 7 1 -0.000002452 0.000006289 -0.000002246 8 1 -0.000000418 0.000006203 -0.000002349 9 1 -0.000001245 0.000024310 -0.000023268 10 6 -0.000056682 0.000053731 -0.000018077 11 6 -0.000038643 -0.000026414 -0.000157405 12 1 -0.000006687 -0.000020984 0.000029377 13 1 0.000001790 -0.000009420 0.000033596 14 1 -0.000028276 -0.000004537 -0.000041158 15 8 0.000220610 -0.000095097 0.000149561 16 16 0.000263978 -0.000105127 0.000010816 17 8 0.000092405 0.000061155 -0.000071649 18 1 -0.000002615 -0.000003104 -0.000009505 19 1 -0.000011223 0.000002310 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263978 RMS 0.000075609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064852413 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.56567 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550126 -1.210104 -0.287534 2 6 0 -1.445425 -1.368258 0.466720 3 6 0 -0.664624 -0.219580 0.957194 4 6 0 -1.064887 1.126678 0.468167 5 6 0 -2.322125 1.216448 -0.293867 6 6 0 -3.016725 0.121302 -0.657375 7 1 0 0.646046 -1.381046 2.181918 8 1 0 -3.129365 -2.060171 -0.646032 9 1 0 -1.084946 -2.357421 0.749389 10 6 0 0.358325 -0.409415 1.809625 11 6 0 -0.318132 2.224459 0.673238 12 1 0 -2.654731 2.219148 -0.563292 13 1 0 -3.937808 0.186394 -1.233984 14 1 0 0.636265 2.217885 1.183786 15 8 0 2.388780 0.998147 -0.467782 16 16 0 2.287753 -0.406374 -0.432568 17 8 0 1.887070 -1.450313 -1.286647 18 1 0 -0.595703 3.206982 0.319335 19 1 0 0.940644 0.395834 2.233839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466901 1.472982 0.000000 4 C 2.870116 2.523790 1.487201 0.000000 5 C 2.437249 2.833338 2.524804 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467244 1.346830 7 H 4.042638 2.704869 2.137009 3.486103 4.656879 8 H 1.089335 2.133685 3.468869 3.957210 3.392917 9 H 2.130328 1.090087 2.188657 3.495488 3.923205 10 C 3.673998 2.444645 1.345028 2.486890 3.775304 11 C 4.207268 3.771082 2.484756 1.343437 2.442820 12 H 3.441911 3.923369 3.495682 2.187465 1.090240 13 H 2.184408 3.394305 3.959773 3.469167 2.134306 14 H 4.906014 4.208092 2.772163 2.144006 3.455199 15 O 5.413100 4.601554 3.582833 3.580550 4.719166 16 S 4.906331 3.958605 3.268464 3.794966 4.889147 17 O 4.554628 3.766504 3.613955 4.293519 5.080802 18 H 4.868132 4.655811 3.486107 2.137744 2.705323 19 H 4.595849 3.453702 2.141364 2.770177 4.208130 6 7 8 9 10 6 C 0.000000 7 H 4.871809 0.000000 8 H 2.184408 4.765736 0.000000 9 H 3.443083 2.449853 2.493031 0.000000 10 C 4.214108 1.079561 4.573754 2.646103 0.000000 11 C 3.670995 4.025595 5.291650 4.646228 2.947246 12 H 2.130926 5.602919 4.306354 5.013216 4.649579 13 H 1.088627 5.927644 2.458927 4.306226 5.298613 14 H 4.596723 3.734791 5.985813 4.907616 2.715074 15 O 5.479442 3.964668 6.311498 4.980775 3.360143 16 S 5.335397 3.237394 5.667960 4.071695 2.958061 17 O 5.187789 3.684546 5.093813 3.714992 3.606581 18 H 4.041872 5.105013 5.924042 5.602400 4.026097 19 H 4.908691 1.801884 5.557930 3.726530 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.643621 0.000000 13 H 4.570915 2.495636 0.000000 14 H 1.082393 3.725982 5.558300 0.000000 15 O 3.183259 5.190084 6.424307 2.699398 0.000000 16 S 3.864547 5.598089 6.304859 3.496676 1.408590 17 O 4.712538 5.883549 6.050685 4.596001 2.630059 18 H 1.080576 2.448355 4.765125 1.800926 3.795477 19 H 2.713643 4.906642 5.989069 2.124882 3.123882 16 17 18 19 16 S 0.000000 17 O 1.407056 0.000000 18 H 4.683590 5.516678 0.000000 19 H 3.093213 4.086295 3.732056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206841 0.6609523 0.5713306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6118763595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Exo\ENDO Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130582778896E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037103 0.000026083 0.000008113 2 6 -0.000009392 0.000009972 -0.000098868 3 6 -0.000031374 0.000019732 -0.000048267 4 6 -0.000062492 0.000066545 -0.000042075 5 6 -0.000128333 0.000018768 0.000140443 6 6 -0.000141419 -0.000028392 0.000141823 7 1 -0.000002423 0.000005297 -0.000002451 8 1 -0.000001399 0.000005846 -0.000001750 9 1 -0.000002491 0.000023857 -0.000023069 10 6 -0.000052475 0.000045820 -0.000022432 11 6 -0.000029075 -0.000041514 -0.000168879 12 1 -0.000004714 -0.000020611 0.000029169 13 1 0.000003955 -0.000009154 0.000034904 14 1 -0.000030889 -0.000006529 -0.000043643 15 8 0.000195847 -0.000086371 0.000155742 16 16 0.000252002 -0.000093542 0.000019732 17 8 0.000093361 0.000066076 -0.000066532 18 1 -0.000001319 -0.000003759 -0.000010759 19 1 -0.000010267 0.000001875 -0.000001202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252002 RMS 0.000073386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070775299 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.83131 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83131 2 -0.00761 -9.56567 3 -0.00757 -9.30003 4 -0.00753 -9.03441 5 -0.00748 -8.76878 6 -0.00744 -8.50314 7 -0.00739 -8.23748 8 -0.00733 -7.97182 9 -0.00727 -7.70613 10 -0.00721 -7.44043 11 -0.00714 -7.17472 12 -0.00706 -6.90900 13 -0.00698 -6.64328 14 -0.00689 -6.37755 15 -0.00679 -6.11181 16 -0.00667 -5.84608 17 -0.00655 -5.58034 18 -0.00642 -5.31460 19 -0.00627 -5.04887 20 -0.00611 -4.78313 21 -0.00594 -4.51739 22 -0.00574 -4.25166 23 -0.00553 -3.98592 24 -0.00529 -3.72019 25 -0.00503 -3.45445 26 -0.00474 -3.18871 27 -0.00442 -2.92297 28 -0.00407 -2.65724 29 -0.00369 -2.39150 30 -0.00327 -2.12576 31 -0.00282 -1.86003 32 -0.00235 -1.59429 33 -0.00185 -1.32856 34 -0.00135 -1.06283 35 -0.00087 -0.79710 36 -0.00044 -0.53139 37 -0.00013 -0.26571 38 0.00000 0.00000 39 -0.00017 0.26571 40 -0.00080 0.53135 41 -0.00206 0.79704 42 -0.00415 1.06275 43 -0.00720 1.32848 44 -0.01125 1.59422 45 -0.01619 1.85996 46 -0.02184 2.12571 47 -0.02790 2.39146 48 -0.03410 2.65721 49 -0.04013 2.92293 50 -0.04569 3.18862 51 -0.05052 3.45417 52 -0.05443 3.71936 53 -0.05740 3.98390 54 -0.05962 4.24824 55 -0.06130 4.51275 56 -0.06262 4.77730 57 -0.06369 5.04224 58 -0.06461 5.30755 59 -0.06542 5.57303 60 -0.06613 5.83857 61 -0.06676 6.10414 62 -0.06732 6.36973 63 -0.06783 6.63532 64 -0.06828 6.90094 65 -0.06869 7.16659 66 -0.06907 7.43226 67 -0.06941 7.69795 68 -0.06971 7.96366 69 -0.06999 8.22938 70 -0.07024 8.49512 71 -0.07047 8.76086 72 -0.07067 9.02661 73 -0.07085 9.29237 74 -0.07101 9.55813 75 -0.07115 9.82389 76 -0.07127 10.08966 77 -0.07138 10.35542 78 -0.07147 10.62117 79 -0.07155 10.88692 80 -0.07161 11.15266 81 -0.07167 11.41840 82 -0.07172 11.68415 83 -0.07176 11.94989 84 -0.07180 12.21564 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550126 -1.210104 -0.287534 2 6 0 -1.445425 -1.368258 0.466720 3 6 0 -0.664624 -0.219580 0.957194 4 6 0 -1.064887 1.126678 0.468167 5 6 0 -2.322125 1.216448 -0.293867 6 6 0 -3.016725 0.121302 -0.657375 7 1 0 0.646046 -1.381046 2.181918 8 1 0 -3.129365 -2.060171 -0.646032 9 1 0 -1.084946 -2.357421 0.749389 10 6 0 0.358325 -0.409415 1.809625 11 6 0 -0.318132 2.224459 0.673238 12 1 0 -2.654731 2.219148 -0.563292 13 1 0 -3.937808 0.186394 -1.233984 14 1 0 0.636265 2.217885 1.183786 15 8 0 2.388780 0.998147 -0.467782 16 16 0 2.287753 -0.406374 -0.432568 17 8 0 1.887070 -1.450313 -1.286647 18 1 0 -0.595703 3.206982 0.319335 19 1 0 0.940644 0.395834 2.233839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466901 1.472982 0.000000 4 C 2.870116 2.523790 1.487201 0.000000 5 C 2.437249 2.833338 2.524804 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467244 1.346830 7 H 4.042638 2.704869 2.137009 3.486103 4.656879 8 H 1.089335 2.133685 3.468869 3.957210 3.392917 9 H 2.130328 1.090087 2.188657 3.495488 3.923205 10 C 3.673998 2.444645 1.345028 2.486890 3.775304 11 C 4.207268 3.771082 2.484756 1.343437 2.442820 12 H 3.441911 3.923369 3.495682 2.187465 1.090240 13 H 2.184408 3.394305 3.959773 3.469167 2.134306 14 H 4.906014 4.208092 2.772163 2.144006 3.455199 15 O 5.413100 4.601554 3.582833 3.580550 4.719166 16 S 4.906331 3.958605 3.268464 3.794966 4.889147 17 O 4.554628 3.766504 3.613955 4.293519 5.080802 18 H 4.868132 4.655811 3.486107 2.137744 2.705323 19 H 4.595849 3.453702 2.141364 2.770177 4.208130 6 7 8 9 10 6 C 0.000000 7 H 4.871809 0.000000 8 H 2.184408 4.765736 0.000000 9 H 3.443083 2.449853 2.493031 0.000000 10 C 4.214108 1.079561 4.573754 2.646103 0.000000 11 C 3.670995 4.025595 5.291650 4.646228 2.947246 12 H 2.130926 5.602919 4.306354 5.013216 4.649579 13 H 1.088627 5.927644 2.458927 4.306226 5.298613 14 H 4.596723 3.734791 5.985813 4.907616 2.715074 15 O 5.479442 3.964668 6.311498 4.980775 3.360143 16 S 5.335397 3.237394 5.667960 4.071695 2.958061 17 O 5.187789 3.684546 5.093813 3.714992 3.606581 18 H 4.041872 5.105013 5.924042 5.602400 4.026097 19 H 4.908691 1.801884 5.557930 3.726530 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.643621 0.000000 13 H 4.570915 2.495636 0.000000 14 H 1.082393 3.725982 5.558300 0.000000 15 O 3.183259 5.190084 6.424307 2.699398 0.000000 16 S 3.864547 5.598089 6.304859 3.496676 1.408590 17 O 4.712538 5.883549 6.050685 4.596001 2.630059 18 H 1.080576 2.448355 4.765125 1.800926 3.795477 19 H 2.713643 4.906642 5.989069 2.124882 3.123882 16 17 18 19 16 S 0.000000 17 O 1.407056 0.000000 18 H 4.683590 5.516678 0.000000 19 H 3.093213 4.086295 3.732056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206841 0.6609523 0.5713306 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110235 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194932 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901485 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984097 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155991 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839113 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853629 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843952 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.428339 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317295 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834798 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.582264 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.855094 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.571773 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843924 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834479 Mulliken charges: 1 1 C -0.110235 2 C -0.194932 3 C 0.098515 4 C 0.015903 5 C -0.148146 6 C -0.155991 7 H 0.160887 8 H 0.146371 9 H 0.156048 10 C -0.428339 11 C -0.317295 12 H 0.150431 13 H 0.149115 14 H 0.165202 15 O -0.582264 16 S 1.144906 17 O -0.571773 18 H 0.156076 19 H 0.165521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036136 2 C -0.038884 3 C 0.098515 4 C 0.015903 5 C 0.002285 6 C -0.006876 10 C -0.101931 11 C 0.003982 15 O -0.582264 16 S 1.144906 17 O -0.571773 APT charges: 1 1 C -0.110235 2 C -0.194932 3 C 0.098515 4 C 0.015903 5 C -0.148146 6 C -0.155991 7 H 0.160887 8 H 0.146371 9 H 0.156048 10 C -0.428339 11 C -0.317295 12 H 0.150431 13 H 0.149115 14 H 0.165202 15 O -0.582264 16 S 1.144906 17 O -0.571773 18 H 0.156076 19 H 0.165521 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036136 2 C -0.038884 3 C 0.098515 4 C 0.015903 5 C 0.002285 6 C -0.006876 10 C -0.101931 11 C 0.003982 15 O -0.582264 16 S 1.144906 17 O -0.571773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2629 Z= 1.4870 Tot= 1.5154 N-N= 3.286118763595D+02 E-N=-5.858640484134D+02 KE=-3.419243413209D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.540 17.859 120.047 34.990 10.027 44.920 This type of calculation cannot be archived. Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 5 minutes 26.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 22:04:02 2018.