Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4404. 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 16-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall,phase=(3,17)) pm6 geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=3,57=2,71=1,101=3,102=17/1,23; 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=300,44=3,71=1,101=3,102=17/23(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=300,44=3,71=1,101=3,102=17/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.08715 -1.31808 0. C 1.17497 -1.5489 0.77249 C 2.11303 -0.48202 1.11178 C 1.83981 0.85168 0.58339 C 0.66659 1.0266 -0.26724 C -0.17605 0.00188 -0.5357 H -0.61679 -2.11345 -0.24537 H 1.38808 -2.54079 1.16995 H 0.49234 2.02475 -0.67004 H -1.05916 0.13192 -1.15745 O 4.36992 0.98532 -0.21811 S 4.66813 -0.42652 -0.05823 O 4.41969 -1.52912 -0.92752 C 2.73175 1.87511 0.75556 H 2.66025 2.80277 0.20074 H 3.48917 1.89532 1.53153 C 3.28107 -0.76721 1.77736 H 3.84762 -0.01703 2.31653 H 3.5128 -1.77365 2.10236 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 = 300 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087146 -1.318083 0.000000 2 6 0 1.174974 -1.548904 0.772486 3 6 0 2.113026 -0.482018 1.111776 4 6 0 1.839808 0.851676 0.583390 5 6 0 0.666590 1.026604 -0.267235 6 6 0 -0.176054 0.001882 -0.535695 7 1 0 -0.616789 -2.113455 -0.245367 8 1 0 1.388081 -2.540790 1.169950 9 1 0 0.492341 2.024752 -0.670036 10 1 0 -1.059155 0.131918 -1.157445 11 8 0 4.369919 0.985321 -0.218105 12 16 0 4.668126 -0.426519 -0.058226 13 8 0 4.419691 -1.529118 -0.927524 14 6 0 2.731752 1.875108 0.755558 15 1 0 2.660252 2.802766 0.200736 16 1 0 3.489171 1.895321 1.531531 17 6 0 3.281070 -0.767211 1.777355 18 1 0 3.847619 -0.017028 2.316530 19 1 0 3.512796 -1.773653 2.102359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457487 1.460584 0.000000 4 C 2.849565 2.498108 1.460335 0.000000 5 C 2.429964 2.823600 2.503955 1.459659 0.000000 6 C 1.448638 2.437530 2.861504 2.457275 1.353579 7 H 1.090113 2.136623 3.457646 3.938745 3.392272 8 H 2.134532 1.089601 2.183454 3.472310 3.913100 9 H 3.433319 3.913806 3.476402 2.182396 1.090372 10 H 2.180869 3.397224 3.948292 3.457245 2.138021 11 O 4.867790 4.196575 3.002538 2.657389 3.703885 12 S 4.667296 3.761907 2.810787 3.169359 4.262340 13 O 4.435739 3.663143 3.252056 3.821889 4.588405 14 C 4.214413 3.761343 2.462876 1.368437 2.455801 15 H 4.862362 4.633571 3.452428 2.150885 2.710800 16 H 4.923954 4.218334 2.778797 2.169923 3.457917 17 C 3.696431 2.460985 1.374284 2.474588 3.772748 18 H 4.604369 3.445830 2.162513 2.791008 4.228943 19 H 4.045063 2.698979 2.146842 3.463886 4.642984 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438157 2.491032 0.000000 9 H 2.134667 4.305261 5.003206 0.000000 10 H 1.087819 2.463590 4.306867 2.495502 0.000000 11 O 4.661962 5.871151 4.821982 4.039835 5.575437 12 S 4.886469 5.550775 4.091119 4.880596 5.858488 13 O 4.859873 5.115947 3.822766 5.302864 5.729717 14 C 3.692106 5.303132 4.634364 2.658886 4.590127 15 H 4.053630 5.925136 5.577758 2.462395 4.776199 16 H 4.614370 6.007209 4.921829 3.720839 5.570229 17 C 4.230060 4.593156 2.664194 4.643467 5.315923 18 H 4.932088 5.557811 3.705853 4.934200 6.013910 19 H 4.870264 4.762432 2.443829 5.589025 5.929609 11 12 13 14 15 11 O 0.000000 12 S 1.451820 0.000000 13 O 2.613074 1.425876 0.000000 14 C 2.103172 3.115971 4.155798 0.000000 15 H 2.530118 3.811417 4.809762 1.083277 0.000000 16 H 2.159871 3.050935 4.317360 1.084540 1.811513 17 C 2.870335 2.325802 3.032051 2.885770 3.951693 18 H 2.775225 2.545659 3.624578 2.694805 3.719901 19 H 3.705557 2.796012 3.172136 3.967034 5.028580 16 17 18 19 16 H 0.000000 17 C 2.681942 0.000000 18 H 2.098044 1.083726 0.000000 19 H 3.713189 1.082705 1.801029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575222 0.8107681 0.6888632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0623733620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824955800E-02 A.U. after 22 cycles NFock= 21 Conv=0.97D-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=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43959 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058302 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243007 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808462 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141847 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079303 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209037 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.857450 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838213 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856479 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846397 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645467 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808453 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621917 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101558 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848853 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529599 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826669 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826407 Mulliken charges: 1 1 C -0.058302 2 C -0.243007 3 C 0.191538 4 C -0.141847 5 C -0.079303 6 C -0.209037 7 H 0.142550 8 H 0.161787 9 H 0.143521 10 H 0.153603 11 O -0.645467 12 S 1.191547 13 O -0.621917 14 C -0.101558 15 H 0.147419 16 H 0.151147 17 C -0.529599 18 H 0.173331 19 H 0.173593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084247 2 C -0.081220 3 C 0.191538 4 C -0.141847 5 C 0.064219 6 C -0.055434 11 O -0.645467 12 S 1.191547 13 O -0.621917 14 C 0.197008 17 C -0.182674 APT charges: 1 1 C -0.058302 2 C -0.243007 3 C 0.191538 4 C -0.141847 5 C -0.079303 6 C -0.209037 7 H 0.142550 8 H 0.161787 9 H 0.143521 10 H 0.153603 11 O -0.645467 12 S 1.191547 13 O -0.621917 14 C -0.101558 15 H 0.147419 16 H 0.151147 17 C -0.529599 18 H 0.173331 19 H 0.173593 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084247 2 C -0.081220 3 C 0.191538 4 C -0.141847 5 C 0.064219 6 C -0.055434 11 O -0.645467 12 S 1.191547 13 O -0.621917 14 C 0.197008 17 C -0.182674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4343 Y= 1.3976 Z= 2.4959 Tot= 2.8933 N-N= 3.410623733620D+02 E-N=-6.107049120223D+02 KE=-3.438850345283D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.475 5.277 124.274 19.028 1.580 50.903 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001863 -0.000001556 0.000000442 2 6 -0.000002014 -0.000000557 -0.000001297 3 6 0.000003015 -0.000001277 0.000005330 4 6 0.000000389 0.000003726 0.000001024 5 6 -0.000001337 -0.000000782 -0.000002309 6 6 -0.000000109 0.000001785 -0.000000125 7 1 -0.000000163 0.000000049 0.000000301 8 1 -0.000000416 0.000000105 0.000000809 9 1 0.000000204 0.000000005 -0.000000203 10 1 0.000000325 0.000000062 0.000000044 11 8 -0.000000260 0.000001147 -0.000000861 12 16 0.000005564 0.000002328 -0.000005376 13 8 0.000000199 0.000000279 -0.000000310 14 6 -0.000002237 -0.000002557 0.000003370 15 1 0.000001198 -0.000000066 -0.000000996 16 1 0.000000252 -0.000000825 -0.000002393 17 6 -0.000005363 -0.000001072 -0.000000008 18 1 0.000000282 -0.000000102 0.000000874 19 1 -0.000001394 -0.000000689 0.000001684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005564 RMS 0.000001937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 3 17 0 0 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 -2.557470 -1.160563 -0.210849 2 6 0 -1.468480 -1.391612 0.562237 3 6 0 -0.531018 -0.325596 0.897307 4 6 0 -0.802622 1.003980 0.369904 5 6 0 -1.974850 1.182573 -0.477619 6 6 0 -2.819972 0.157950 -0.745763 7 1 0 -3.261135 -1.956555 -0.455202 8 1 0 -1.256071 -2.383520 0.959804 9 1 0 -2.149135 2.180803 -0.880034 10 1 0 -3.703374 0.290089 -1.366524 11 8 0 1.709926 1.146739 -0.421544 12 16 0 2.019363 -0.269550 -0.262533 13 8 0 1.773729 -1.370238 -1.137693 14 6 0 0.104549 2.022447 0.532722 15 1 0 0.039347 2.945384 -0.031457 16 1 0 0.842478 2.051665 1.328054 17 6 0 0.648466 -0.611366 1.552450 18 1 0 1.201858 0.137022 2.108412 19 1 0 0.876774 -1.618602 1.878185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355340 0.000000 3 C 2.455950 1.458594 0.000000 4 C 2.846403 2.493836 1.455918 0.000000 5 C 2.429177 2.822081 2.499930 1.457501 0.000000 6 C 1.446899 2.436911 2.858812 2.455643 1.354986 7 H 1.090164 2.137277 3.455843 3.935715 3.392516 8 H 2.135345 1.089523 2.182810 3.468250 3.911503 9 H 3.432095 3.912236 3.472648 2.181824 1.090310 10 H 2.180153 3.397497 3.945611 3.455313 2.138803 11 O 4.855791 4.184891 2.988138 2.638118 3.685377 12 S 4.663044 3.755571 2.802287 3.159977 4.255428 13 O 4.434218 3.660893 3.247208 3.814098 4.583055 14 C 4.215542 3.759134 2.459710 1.373588 2.459690 15 H 4.861526 4.629853 3.447786 2.153845 2.713586 16 H 4.924051 4.217008 2.779101 2.173028 3.457327 17 C 3.699847 2.463892 1.379151 2.472532 3.771099 18 H 4.603829 3.443556 2.164174 2.791409 4.227553 19 H 4.045726 2.698789 2.148456 3.460234 4.639844 6 7 8 9 10 6 C 0.000000 7 H 2.179491 0.000000 8 H 3.437124 2.490948 0.000000 9 H 2.135413 4.305202 5.001562 0.000000 10 H 1.087752 2.464446 4.306888 2.495422 0.000000 11 O 4.647881 5.860291 4.813314 4.021425 5.561534 12 S 4.882154 5.546780 4.085516 4.874620 5.855059 13 O 4.857063 5.114628 3.821770 5.297655 5.727801 14 C 3.696444 5.304365 4.631008 2.664592 4.594396 15 H 4.056566 5.924673 5.572964 2.468627 4.779221 16 H 4.615237 6.007118 4.920405 3.720494 5.570338 17 C 4.231276 4.596213 2.668149 4.641095 5.317099 18 H 4.931721 5.556391 3.703220 4.933255 6.013311 19 H 4.869001 4.762478 2.444903 5.585641 5.928659 11 12 13 14 15 11 O 0.000000 12 S 1.458393 0.000000 13 O 2.617654 1.427500 0.000000 14 C 2.062698 3.090662 4.133613 0.000000 15 H 2.485584 3.782811 4.780840 1.083679 0.000000 16 H 2.152313 3.050093 4.319324 1.085332 1.814393 17 C 2.848558 2.300079 3.013134 2.876224 3.940845 18 H 2.770981 2.540668 3.624371 2.691043 3.717172 19 H 3.691883 2.776351 3.156222 3.957757 5.017767 16 17 18 19 16 H 0.000000 17 C 2.679502 0.000000 18 H 2.098564 1.084168 0.000000 19 H 3.711426 1.082936 1.800249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663353 0.8141326 0.6909669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4281265810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -4.996376 0.295526 -0.399015 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557863622316E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 -0.000145504 0.000233978 -0.000061109 2 6 0.000198664 0.000171827 0.000188301 3 6 -0.000347859 0.000145643 -0.000557414 4 6 -0.000158318 -0.000768419 -0.000284506 5 6 0.000406150 0.000042644 0.000196459 6 6 -0.000026154 -0.000188326 0.000126028 7 1 0.000001440 0.000005596 0.000007921 8 1 0.000001560 0.000008336 0.000005803 9 1 0.000023186 -0.000003746 0.000007007 10 1 0.000003609 0.000014482 0.000013830 11 8 -0.002408681 0.001275140 0.001134343 12 16 -0.001194182 -0.000223405 0.001933648 13 8 -0.000260609 0.000301324 0.000124346 14 6 0.002401757 -0.000871218 -0.001276130 15 1 0.000158117 -0.000120117 -0.000120116 16 1 -0.000187113 0.000062941 0.000004407 17 6 0.001591507 0.000011827 -0.001415887 18 1 -0.000096713 -0.000089279 0.000044094 19 1 0.000039143 -0.000009228 -0.000071024 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408681 RMS 0.000707209 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 = 0.000003055 at pt 43 Maximum DWI gradient std dev = 0.071949969 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.26566 # 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 -2.558124 -1.159203 -0.210899 2 6 0 -1.467738 -1.390328 0.563284 3 6 0 -0.531849 -0.325018 0.893773 4 6 0 -0.801807 0.999571 0.367739 5 6 0 -1.972365 1.182378 -0.476365 6 6 0 -2.819931 0.157328 -0.744782 7 1 0 -3.260978 -1.956235 -0.454426 8 1 0 -1.255877 -2.382373 0.960544 9 1 0 -2.146878 2.180509 -0.878714 10 1 0 -3.703213 0.291750 -1.365101 11 8 0 1.694275 1.153360 -0.413676 12 16 0 2.015280 -0.269364 -0.256150 13 8 0 1.771999 -1.368330 -1.136964 14 6 0 0.122551 2.013284 0.520977 15 1 0 0.060151 2.932658 -0.050078 16 1 0 0.837475 2.053621 1.337352 17 6 0 0.660153 -0.611174 1.539066 18 1 0 1.198112 0.134772 2.113641 19 1 0 0.882892 -1.619022 1.867618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357099 0.000000 3 C 2.453967 1.456021 0.000000 4 C 2.842495 2.488638 1.450560 0.000000 5 C 2.428289 2.820343 2.494917 1.454695 0.000000 6 C 1.444586 2.436124 2.855318 2.453548 1.356887 7 H 1.090216 2.138152 3.453500 3.931955 3.392919 8 H 2.136415 1.089428 2.182060 3.463400 3.909669 9 H 3.430565 3.910430 3.468097 2.181164 1.090231 10 H 2.179146 3.397853 3.942140 3.452811 2.139837 11 O 4.844787 4.174102 2.975005 2.620055 3.667291 12 S 4.659386 3.749593 2.795225 3.152048 4.249395 13 O 4.432978 3.658856 3.243471 3.807303 4.578511 14 C 4.217385 3.757045 2.456598 1.380411 2.464502 15 H 4.860510 4.625891 3.442931 2.157399 2.715939 16 H 4.924369 4.215919 2.780240 2.176790 3.455985 17 C 3.704054 2.467215 1.385336 2.470593 3.769475 18 H 4.602952 3.440391 2.166160 2.792083 4.225818 19 H 4.046265 2.697972 2.150422 3.456136 4.636227 6 7 8 9 10 6 C 0.000000 7 H 2.178527 0.000000 8 H 3.435765 2.490816 0.000000 9 H 2.136398 4.305101 4.999664 0.000000 10 H 1.087682 2.465429 4.306857 2.495227 0.000000 11 O 4.634627 5.850281 4.805547 4.003218 5.548014 12 S 4.878533 5.542901 4.079904 4.869601 5.851989 13 O 4.854612 5.112959 3.820452 5.293255 5.725894 14 C 3.702016 5.306296 4.627644 2.671593 4.599722 15 H 4.059550 5.924077 5.568020 2.474540 4.781902 16 H 4.616040 6.007224 4.919568 3.719329 5.570034 17 C 4.232912 4.599834 2.672640 4.638812 5.318686 18 H 4.931101 5.554347 3.699691 4.932361 6.012427 19 H 4.867335 4.762065 2.445367 5.581961 5.927384 11 12 13 14 15 11 O 0.000000 12 S 1.466970 0.000000 13 O 2.624520 1.429246 0.000000 14 C 2.020733 3.065425 4.111540 0.000000 15 H 2.443045 3.757384 4.755023 1.084088 0.000000 16 H 2.147248 3.053315 4.324965 1.085914 1.817113 17 C 2.827753 2.275083 2.995099 2.865886 3.929902 18 H 2.769663 2.539094 3.626995 2.687418 3.715482 19 H 3.680862 2.759397 3.143385 3.947811 5.007221 16 17 18 19 16 H 0.000000 17 C 2.678295 0.000000 18 H 2.101111 1.084423 0.000000 19 H 3.711005 1.083198 1.798801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745868 0.8172396 0.6928621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7614042236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= 0.000220 -0.000119 -0.000108 Rot= 1.000000 0.000021 -0.000001 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620095982248E-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=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292031 0.000484029 -0.000110742 2 6 0.000356518 0.000407378 0.000397148 3 6 -0.000605197 0.000239131 -0.001194471 4 6 -0.000141974 -0.001571927 -0.000673601 5 6 0.000832443 0.000042270 0.000466322 6 6 -0.000043913 -0.000356955 0.000291002 7 1 0.000006840 0.000008714 0.000014733 8 1 0.000005514 0.000023729 0.000013820 9 1 0.000051749 -0.000007627 0.000027231 10 1 0.000005782 0.000036258 0.000029512 11 8 -0.005966941 0.002993300 0.002947754 12 16 -0.002920138 -0.000320556 0.004733867 13 8 -0.000642105 0.000668922 0.000280475 14 6 0.005641342 -0.002417940 -0.003245458 15 1 0.000435487 -0.000272544 -0.000373460 16 1 -0.000305799 0.000101076 0.000106405 17 6 0.003631898 0.000085944 -0.003606794 18 1 -0.000170265 -0.000134860 0.000109417 19 1 0.000120789 -0.000008341 -0.000213161 ------------------------------------------------------------------- Cartesian Forces: Max 0.005966941 RMS 0.001711627 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 = 0.000004382 at pt 68 Maximum DWI gradient std dev = 0.039836041 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 0.53124 # 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 -2.558924 -1.157744 -0.211135 2 6 0 -1.466897 -1.388954 0.564449 3 6 0 -0.533284 -0.324314 0.890064 4 6 0 -0.801586 0.994852 0.365586 5 6 0 -1.969932 1.182292 -0.474841 6 6 0 -2.819997 0.156399 -0.743814 7 1 0 -3.260646 -1.956072 -0.453908 8 1 0 -1.255576 -2.381255 0.961074 9 1 0 -2.144820 2.180162 -0.877426 10 1 0 -3.702924 0.293265 -1.364003 11 8 0 1.678777 1.161001 -0.405836 12 16 0 2.011540 -0.269592 -0.250018 13 8 0 1.770313 -1.366835 -1.136364 14 6 0 0.141171 2.004223 0.509284 15 1 0 0.078887 2.921063 -0.066801 16 1 0 0.830742 2.056976 1.347286 17 6 0 0.671948 -0.610778 1.526125 18 1 0 1.193148 0.132282 2.120006 19 1 0 0.887893 -1.619146 1.858538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359231 0.000000 3 C 2.451624 1.452969 0.000000 4 C 2.838048 2.482885 1.444736 0.000000 5 C 2.427391 2.818595 2.489334 1.451373 0.000000 6 C 1.441832 2.435272 2.851262 2.451073 1.359196 7 H 1.090265 2.139206 3.450709 3.927658 3.393480 8 H 2.137701 1.089325 2.181228 3.458151 3.907816 9 H 3.428855 3.908603 3.463159 2.180440 1.090140 10 H 2.177904 3.398323 3.938125 3.449850 2.141084 11 O 4.834521 4.164011 2.962892 2.602862 3.649423 12 S 4.656121 3.743776 2.789070 3.145070 4.243894 13 O 4.431936 3.656881 3.240342 3.801063 4.574395 14 C 4.219899 3.755340 2.453969 1.388621 2.469985 15 H 4.859583 4.622140 3.438432 2.161592 2.717992 16 H 4.924727 4.215023 2.782114 2.180902 3.453837 17 C 3.708878 2.470838 1.392559 2.469048 3.768089 18 H 4.601785 3.436533 2.168365 2.793023 4.223840 19 H 4.046849 2.696794 2.152738 3.451989 4.632481 6 7 8 9 10 6 C 0.000000 7 H 2.177326 0.000000 8 H 3.434202 2.490634 0.000000 9 H 2.137600 4.304982 4.997736 0.000000 10 H 1.087624 2.466454 4.306802 2.494960 0.000000 11 O 4.621950 5.840920 4.798588 3.985094 5.534776 12 S 4.875352 5.539109 4.074299 4.865210 5.849177 13 O 4.852349 5.111114 3.818939 5.289282 5.723991 14 C 3.708533 5.308863 4.624654 2.679491 4.605827 15 H 4.062665 5.923578 5.563443 2.480105 4.784365 16 H 4.616577 6.007354 4.919327 3.717322 5.569190 17 C 4.234958 4.603872 2.677541 4.636873 5.320680 18 H 4.930251 5.551804 3.695570 4.931576 6.011302 19 H 4.865517 4.761439 2.445550 5.578315 5.926018 11 12 13 14 15 11 O 0.000000 12 S 1.477027 0.000000 13 O 2.632870 1.430993 0.000000 14 C 1.978055 3.040568 4.089779 0.000000 15 H 2.402584 3.734836 4.731908 1.084597 0.000000 16 H 2.143682 3.059181 4.332873 1.086525 1.819773 17 C 2.808091 2.250688 2.977729 2.855507 3.919571 18 H 2.770194 2.539347 3.631035 2.684259 3.714971 19 H 3.671798 2.744064 3.132373 3.937878 4.997492 16 17 18 19 16 H 0.000000 17 C 2.678453 0.000000 18 H 2.105442 1.084657 0.000000 19 H 3.711943 1.083484 1.796954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823039 0.8201679 0.6945933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0688187132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= 0.000158 -0.000095 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.745884999316E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.41D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528646 0.000840455 -0.000223871 2 6 0.000574124 0.000758073 0.000706026 3 6 -0.001079203 0.000369453 -0.002068498 4 6 -0.000246291 -0.002675877 -0.001194961 5 6 0.001369081 0.000057667 0.000913896 6 6 -0.000095457 -0.000662826 0.000509708 7 1 0.000019290 0.000008052 0.000017430 8 1 0.000013676 0.000044997 0.000019586 9 1 0.000087139 -0.000015583 0.000053259 10 1 0.000014079 0.000062203 0.000040192 11 8 -0.010772116 0.005796694 0.005423373 12 16 -0.004939649 -0.000769760 0.008332692 13 8 -0.001153244 0.000963859 0.000420098 14 6 0.010202917 -0.004567981 -0.005956418 15 1 0.000758801 -0.000467845 -0.000660626 16 1 -0.000486700 0.000188743 0.000278165 17 6 0.006358281 0.000261132 -0.006489190 18 1 -0.000292284 -0.000189383 0.000242422 19 1 0.000196202 -0.000002073 -0.000363283 ------------------------------------------------------------------- Cartesian Forces: Max 0.010772116 RMS 0.003080799 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 = 0.000004736 at pt 68 Maximum DWI gradient std dev = 0.017446288 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.79688 # 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 -2.559869 -1.156201 -0.211530 2 6 0 -1.465967 -1.387522 0.565727 3 6 0 -0.535221 -0.323612 0.886246 4 6 0 -0.801880 0.989953 0.363389 5 6 0 -1.967537 1.182328 -0.473091 6 6 0 -2.820159 0.155199 -0.742856 7 1 0 -3.260171 -1.956038 -0.453603 8 1 0 -1.255234 -2.380197 0.961441 9 1 0 -2.142931 2.179785 -0.876202 10 1 0 -3.702517 0.294655 -1.363205 11 8 0 1.663410 1.169533 -0.398037 12 16 0 2.008129 -0.270177 -0.244127 13 8 0 1.768661 -1.365666 -1.135857 14 6 0 0.160314 1.995264 0.497651 15 1 0 0.095806 2.910545 -0.081803 16 1 0 0.822592 2.061448 1.357323 17 6 0 0.683737 -0.610250 1.513680 18 1 0 1.187311 0.129554 2.127018 19 1 0 0.892026 -1.619082 1.850637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361712 0.000000 3 C 2.448983 1.449457 0.000000 4 C 2.833202 2.476761 1.438729 0.000000 5 C 2.426518 2.816885 2.483380 1.447571 0.000000 6 C 1.438690 2.434382 2.846783 2.448273 1.361885 7 H 1.090303 2.140423 3.447515 3.922950 3.394204 8 H 2.139182 1.089220 2.180278 3.452696 3.906000 9 H 3.427015 3.906805 3.458027 2.179611 1.090039 10 H 2.176461 3.398920 3.933707 3.446486 2.142528 11 O 4.824925 4.154560 2.951752 2.586440 3.631745 12 S 4.653247 3.738137 2.783744 3.138974 4.238881 13 O 4.431075 3.654953 3.237692 3.795307 4.570635 14 C 4.223040 3.754020 2.451931 1.398032 2.476076 15 H 4.858792 4.618637 3.434397 2.166266 2.719784 16 H 4.924998 4.214205 2.784616 2.185158 3.450809 17 C 3.714215 2.474670 1.400604 2.467970 3.766940 18 H 4.600362 3.432060 2.170712 2.794200 4.221606 19 H 4.047514 2.695319 2.155302 3.447940 4.628683 6 7 8 9 10 6 C 0.000000 7 H 2.175914 0.000000 8 H 3.432470 2.490388 0.000000 9 H 2.139011 4.304864 4.995836 0.000000 10 H 1.087583 2.467522 4.306739 2.494634 0.000000 11 O 4.609790 5.832146 4.792415 3.967049 5.521787 12 S 4.872581 5.535431 4.068798 4.861392 5.846611 13 O 4.850232 5.109125 3.817312 5.285659 5.722075 14 C 3.715900 5.312004 4.622071 2.688207 4.612626 15 H 4.065928 5.923213 5.559282 2.485362 4.786662 16 H 4.616727 6.007379 4.919583 3.714426 5.567715 17 C 4.237351 4.608227 2.682776 4.635286 5.323020 18 H 4.929163 5.548819 3.690995 4.930851 6.009936 19 H 4.863599 4.760651 2.445545 5.574765 5.924609 11 12 13 14 15 11 O 0.000000 12 S 1.488383 0.000000 13 O 2.642478 1.432697 0.000000 14 C 1.934783 3.016103 4.068289 0.000000 15 H 2.364003 3.714878 4.711205 1.085203 0.000000 16 H 2.140976 3.067021 4.342362 1.087211 1.822159 17 C 2.789632 2.227005 2.961040 2.845169 3.909888 18 H 2.772026 2.540838 3.635932 2.681498 3.715398 19 H 3.664415 2.730067 3.122796 3.928036 4.988567 16 17 18 19 16 H 0.000000 17 C 2.679869 0.000000 18 H 2.111318 1.084933 0.000000 19 H 3.714092 1.083820 1.794800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895027 0.8229275 0.6961691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3535451365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954141247951E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-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=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.26D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.68D-09 Max=9.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877693 0.001311807 -0.000409272 2 6 0.000863490 0.001199483 0.001129738 3 6 -0.001799269 0.000459775 -0.003162703 4 6 -0.000518566 -0.004028615 -0.001887088 5 6 0.002007540 0.000126177 0.001542581 6 6 -0.000188184 -0.001133862 0.000784534 7 1 0.000039098 0.000003031 0.000014812 8 1 0.000024050 0.000068177 0.000020865 9 1 0.000126971 -0.000026896 0.000080873 10 1 0.000029113 0.000091063 0.000043505 11 8 -0.016682432 0.009804939 0.008450016 12 16 -0.007086174 -0.001725547 0.012582339 13 8 -0.001782835 0.001165260 0.000540044 14 6 0.016029067 -0.007225504 -0.009326141 15 1 0.001090748 -0.000676562 -0.000949228 16 1 -0.000749087 0.000339249 0.000496617 17 6 0.009675700 0.000502517 -0.009867466 18 1 -0.000464174 -0.000261910 0.000428849 19 1 0.000262634 0.000007418 -0.000512877 ------------------------------------------------------------------- Cartesian Forces: Max 0.016682432 RMS 0.004779044 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 = 0.000003865 at pt 69 Maximum DWI gradient std dev = 0.009339468 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.06254 # 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 -2.560944 -1.154598 -0.212039 2 6 0 -1.464969 -1.386066 0.567103 3 6 0 -0.537477 -0.323056 0.882393 4 6 0 -0.802534 0.985053 0.361087 5 6 0 -1.965180 1.182483 -0.471163 6 6 0 -2.820395 0.153788 -0.741896 7 1 0 -3.259585 -1.956107 -0.453464 8 1 0 -1.254894 -2.379226 0.961675 9 1 0 -2.141173 2.179396 -0.875065 10 1 0 -3.702011 0.295952 -1.362661 11 8 0 1.648136 1.178835 -0.390285 12 16 0 2.004997 -0.271058 -0.238422 13 8 0 1.767023 -1.364739 -1.135417 14 6 0 0.179856 1.986355 0.486057 15 1 0 0.111149 2.900980 -0.095283 16 1 0 0.813288 2.066800 1.366998 17 6 0 0.695408 -0.609651 1.501693 18 1 0 1.180940 0.126603 2.134222 19 1 0 0.895582 -1.618932 1.843532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364479 0.000000 3 C 2.446153 1.445558 0.000000 4 C 2.828177 2.470520 1.432886 0.000000 5 C 2.425702 2.815254 2.477317 1.443387 0.000000 6 C 1.435248 2.433477 2.842078 2.445268 1.364882 7 H 1.090322 2.141763 3.444015 3.918037 3.395077 8 H 2.140814 1.089121 2.179176 3.447276 3.904267 9 H 3.425103 3.905076 3.452935 2.178642 1.089929 10 H 2.174871 3.399638 3.929086 3.442838 2.144128 11 O 4.815915 4.145688 2.941477 2.570583 3.614223 12 S 4.650716 3.732664 2.779047 3.133601 4.234295 13 O 4.430359 3.653054 3.235333 3.789943 4.567156 14 C 4.226690 3.753031 2.450516 1.408302 2.482672 15 H 4.858131 4.615373 3.430886 2.171145 2.721335 16 H 4.925059 4.213379 2.787619 2.189273 3.446845 17 C 3.719902 2.478610 1.409140 2.467366 3.765984 18 H 4.598708 3.427078 2.173069 2.795553 4.219122 19 H 4.048277 2.693640 2.157949 3.444123 4.624900 6 7 8 9 10 6 C 0.000000 7 H 2.174336 0.000000 8 H 3.430613 2.490066 0.000000 9 H 2.140599 4.304763 4.994010 0.000000 10 H 1.087569 2.468634 4.306681 2.494259 0.000000 11 O 4.598057 5.823880 4.786980 3.949051 5.509000 12 S 4.870153 5.531858 4.063434 4.858062 5.844259 13 O 4.848215 5.107011 3.815621 5.282298 5.720129 14 C 3.723933 5.315587 4.619851 2.697608 4.619969 15 H 4.069291 5.922959 5.555521 2.490321 4.788800 16 H 4.616352 6.007175 4.920245 3.710574 5.565507 17 C 4.239977 4.612760 2.688251 4.634000 5.325593 18 H 4.927827 5.545454 3.686100 4.930132 6.008335 19 H 4.861631 4.759757 2.445458 5.571351 5.923202 11 12 13 14 15 11 O 0.000000 12 S 1.500866 0.000000 13 O 2.653134 1.434353 0.000000 14 C 1.891008 2.991977 4.046988 0.000000 15 H 2.327046 3.697158 4.692564 1.085917 0.000000 16 H 2.138574 3.076218 4.352832 1.088010 1.824040 17 C 2.772355 2.204012 2.944972 2.834883 3.900798 18 H 2.774635 2.542960 3.641172 2.679048 3.716493 19 H 3.658384 2.717002 3.114187 3.918303 4.980356 16 17 18 19 16 H 0.000000 17 C 2.682429 0.000000 18 H 2.118529 1.085313 0.000000 19 H 3.717321 1.084238 1.792435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962339 0.8255467 0.6976081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6205229998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125881034048E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=9.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.93D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.97D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001316885 0.001844845 -0.000635321 2 6 0.001194027 0.001666207 0.001634225 3 6 -0.002620814 0.000381170 -0.004344313 4 6 -0.000876737 -0.005393973 -0.002757027 5 6 0.002682525 0.000264600 0.002288946 6 6 -0.000313722 -0.001713186 0.001100523 7 1 0.000063685 -0.000006028 0.000007855 8 1 0.000032056 0.000088200 0.000018236 9 1 0.000167013 -0.000038777 0.000106311 10 1 0.000049918 0.000121312 0.000039544 11 8 -0.023185652 0.014683065 0.011748756 12 16 -0.009170633 -0.003102909 0.017144912 13 8 -0.002490841 0.001309519 0.000655843 14 6 0.022578441 -0.010185771 -0.013064163 15 1 0.001397787 -0.000872444 -0.001208699 16 1 -0.001067533 0.000534112 0.000704445 17 6 0.013204794 0.000755049 -0.013396528 18 1 -0.000655479 -0.000349767 0.000620451 19 1 0.000328049 0.000014778 -0.000663997 ------------------------------------------------------------------- Cartesian Forces: Max 0.023185652 RMS 0.006657022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001580 at pt 71 Maximum DWI gradient std dev = 0.005953543 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.32821 # 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 -2.562122 -1.152971 -0.212608 2 6 0 -1.463940 -1.384623 0.568552 3 6 0 -0.539833 -0.322772 0.878575 4 6 0 -0.803346 0.980337 0.358625 5 6 0 -1.962876 1.182747 -0.469114 6 6 0 -2.820684 0.152248 -0.740922 7 1 0 -3.258919 -1.956254 -0.453437 8 1 0 -1.254601 -2.378360 0.961816 9 1 0 -2.139514 2.179016 -0.874009 10 1 0 -3.701424 0.297198 -1.362312 11 8 0 1.632903 1.188765 -0.382570 12 16 0 2.002074 -0.272162 -0.232826 13 8 0 1.765377 -1.363957 -1.135012 14 6 0 0.199663 1.977393 0.474457 15 1 0 0.125220 2.892176 -0.107505 16 1 0 0.803141 2.072757 1.375878 17 6 0 0.706866 -0.609029 1.490065 18 1 0 1.174387 0.123455 2.141177 19 1 0 0.898874 -1.618784 1.836817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367435 0.000000 3 C 2.443270 1.441393 0.000000 4 C 2.823226 2.464445 1.427544 0.000000 5 C 2.424968 2.813730 2.471418 1.438969 0.000000 6 C 1.431631 2.432581 2.837375 2.442209 1.368080 7 H 1.090315 2.143170 3.440342 3.913164 3.396071 8 H 2.142536 1.089033 2.177903 3.442138 3.902652 9 H 3.423184 3.903447 3.448112 2.177512 1.089813 10 H 2.173205 3.400455 3.924487 3.439064 2.145821 11 O 4.807375 4.137317 2.931896 2.555019 3.596826 12 S 4.648454 3.727335 2.774719 3.128730 4.230062 13 O 4.429740 3.651170 3.233047 3.784839 4.563879 14 C 4.230685 3.752276 2.449678 1.419001 2.489651 15 H 4.857579 4.612319 3.427906 2.175923 2.722692 16 H 4.924795 4.212470 2.790958 2.192940 3.441942 17 C 3.725755 2.482565 1.417787 2.467181 3.765152 18 H 4.596854 3.421727 2.175277 2.796993 4.216413 19 H 4.049150 2.691879 2.160498 3.440645 4.621202 6 7 8 9 10 6 C 0.000000 7 H 2.172666 0.000000 8 H 3.428689 2.489660 0.000000 9 H 2.142310 4.304695 4.992294 0.000000 10 H 1.087584 2.469800 4.306638 2.493841 0.000000 11 O 4.586635 5.816020 4.782199 3.931061 5.496348 12 S 4.867985 5.528371 4.058222 4.855114 5.842072 13 O 4.846250 5.104793 3.813917 5.279105 5.718130 14 C 3.732398 5.319432 4.617898 2.707538 4.627662 15 H 4.072686 5.922781 5.552108 2.495024 4.790789 16 H 4.615334 6.006634 4.921198 3.705739 5.562500 17 C 4.242695 4.617323 2.693869 4.632917 5.328258 18 H 4.926248 5.541788 3.681026 4.929363 6.006510 19 H 4.859671 4.758822 2.445411 5.568093 5.921837 11 12 13 14 15 11 O 0.000000 12 S 1.514271 0.000000 13 O 2.664603 1.435961 0.000000 14 C 1.846783 2.968069 4.025726 0.000000 15 H 2.291371 3.681212 4.675527 1.086761 0.000000 16 H 2.135905 3.086101 4.363654 1.088963 1.825226 17 C 2.756151 2.181604 2.929401 2.824587 3.892169 18 H 2.777484 2.545087 3.646242 2.676776 3.717948 19 H 3.653328 2.704415 3.106048 3.908633 4.972694 16 17 18 19 16 H 0.000000 17 C 2.685942 0.000000 18 H 2.126802 1.085843 0.000000 19 H 3.721439 1.084762 1.789955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025952 0.8280655 0.6989383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8764448630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166310411692E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.91D-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 -0.001780926 0.002341764 -0.000837275 2 6 0.001493651 0.002066807 0.002144203 3 6 -0.003277946 0.000035706 -0.005418787 4 6 -0.001124192 -0.006454066 -0.003755136 5 6 0.003285423 0.000459100 0.003035766 6 6 -0.000447855 -0.002272225 0.001428429 7 1 0.000088290 -0.000017581 -0.000000889 8 1 0.000032647 0.000100395 0.000014169 9 1 0.000202095 -0.000047512 0.000127167 10 1 0.000073671 0.000151170 0.000031081 11 8 -0.029495155 0.019748078 0.014913959 12 16 -0.011030950 -0.004632478 0.021590605 13 8 -0.003217513 0.001463071 0.000785077 14 6 0.028946722 -0.013174229 -0.016733810 15 1 0.001648097 -0.001034546 -0.001413292 16 1 -0.001388301 0.000733247 0.000834934 17 6 0.016410641 0.000961016 -0.016682700 18 1 -0.000821457 -0.000443172 0.000757936 19 1 0.000403059 0.000015456 -0.000821437 ------------------------------------------------------------------- Cartesian Forces: Max 0.029495155 RMS 0.008482561 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 = 0.000003287 at pt 27 Maximum DWI gradient std dev = 0.004627901 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.59390 # 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 -2.563375 -1.151356 -0.213183 2 6 0 -1.462923 -1.383228 0.570046 3 6 0 -0.542084 -0.322843 0.874841 4 6 0 -0.804113 0.975949 0.355960 5 6 0 -1.960646 1.183104 -0.466990 6 6 0 -2.821004 0.150664 -0.739923 7 1 0 -3.258206 -1.956456 -0.453480 8 1 0 -1.254397 -2.377606 0.961907 9 1 0 -2.137930 2.178665 -0.873014 10 1 0 -3.700773 0.298431 -1.362098 11 8 0 1.617668 1.199182 -0.374879 12 16 0 1.999283 -0.273420 -0.227256 13 8 0 1.763696 -1.363228 -1.134613 14 6 0 0.219604 1.968269 0.462802 15 1 0 0.138292 2.883937 -0.118734 16 1 0 0.792471 2.079049 1.383613 17 6 0 0.718046 -0.608419 1.478669 18 1 0 1.167957 0.120140 2.147517 19 1 0 0.902182 -1.618699 1.830128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370477 0.000000 3 C 2.440461 1.437101 0.000000 4 C 2.818573 2.458775 1.422939 0.000000 5 C 2.424336 2.812335 2.465908 1.434479 0.000000 6 C 1.427965 2.431713 2.832869 2.439243 1.371365 7 H 1.090284 2.144584 3.436633 3.908550 3.397158 8 H 2.144283 1.088956 2.176470 3.437478 3.901178 9 H 3.421319 3.901940 3.443728 2.176229 1.089692 10 H 2.171534 3.401342 3.920101 3.435315 2.147535 11 O 4.799198 4.129378 2.922822 2.539485 3.579536 12 S 4.646377 3.722128 2.770489 3.124115 4.226106 13 O 4.429161 3.649291 3.230623 3.779841 4.560728 14 C 4.234854 3.751657 2.449314 1.429724 2.496896 15 H 4.857110 4.609447 3.425426 2.180340 2.723905 16 H 4.924122 4.211419 2.794454 2.195901 3.436147 17 C 3.731604 2.486473 1.426215 2.467319 3.764376 18 H 4.594828 3.416146 2.177195 2.798418 4.213513 19 H 4.050138 2.690162 2.162804 3.437559 4.617644 6 7 8 9 10 6 C 0.000000 7 H 2.170979 0.000000 8 H 3.426753 2.489165 0.000000 9 H 2.144083 4.304679 4.990709 0.000000 10 H 1.087626 2.471026 4.306615 2.493384 0.000000 11 O 4.575420 5.808475 4.777987 3.913061 5.483773 12 S 4.865989 5.524942 4.053164 4.852449 5.839993 13 O 4.844288 5.102485 3.812248 5.275994 5.716054 14 C 3.741061 5.323364 4.616103 2.717837 4.635513 15 H 4.076039 5.922640 5.548982 2.499507 4.792621 16 H 4.613597 6.005681 4.922324 3.699938 5.558666 17 C 4.245378 4.621794 2.699554 4.631937 5.330881 18 H 4.924434 5.537902 3.675894 4.928491 6.004475 19 H 4.857770 4.757917 2.445522 5.565001 5.920548 11 12 13 14 15 11 O 0.000000 12 S 1.528391 0.000000 13 O 2.676651 1.437525 0.000000 14 C 1.802162 2.944250 4.004350 0.000000 15 H 2.256671 3.666602 4.659652 1.087771 0.000000 16 H 2.132465 3.096030 4.374243 1.090110 1.825607 17 C 2.740872 2.159623 2.914165 2.814205 3.883859 18 H 2.780117 2.546672 3.650706 2.674550 3.719500 19 H 3.648894 2.691883 3.097928 3.898953 4.965413 16 17 18 19 16 H 0.000000 17 C 2.690178 0.000000 18 H 2.135852 1.086543 0.000000 19 H 3.726225 1.085401 1.787438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087040 0.8305253 0.7001892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1282040037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= 0.000026 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215726600666E-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=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.54D-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 -0.002193967 0.002710705 -0.000950759 2 6 0.001688342 0.002322250 0.002579139 3 6 -0.003543107 -0.000571428 -0.006238812 4 6 -0.001072805 -0.006999774 -0.004789580 5 6 0.003719727 0.000675357 0.003663825 6 6 -0.000563315 -0.002677299 0.001738033 7 1 0.000107769 -0.000029265 -0.000008254 8 1 0.000022574 0.000102384 0.000012019 9 1 0.000227963 -0.000050122 0.000143251 10 1 0.000096670 0.000178994 0.000022459 11 8 -0.034810243 0.024244524 0.017538574 12 16 -0.012575941 -0.006008303 0.025547630 13 8 -0.003904513 0.001694587 0.000942901 14 6 0.034214804 -0.015889692 -0.019895459 15 1 0.001816968 -0.001149509 -0.001547838 16 1 -0.001653125 0.000894332 0.000845115 17 6 0.018853073 0.001075515 -0.019418564 18 1 -0.000924436 -0.000530150 0.000801443 19 1 0.000493562 0.000006896 -0.000985122 ------------------------------------------------------------------- Cartesian Forces: Max 0.034810243 RMS 0.010027335 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 = 0.000005431 at pt 28 Maximum DWI gradient std dev = 0.003866544 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.85959 # 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 -2.564678 -1.149783 -0.213719 2 6 0 -1.461957 -1.381911 0.571566 3 6 0 -0.544075 -0.323301 0.871200 4 6 0 -0.804662 0.971956 0.353061 5 6 0 -1.958503 1.183537 -0.464831 6 6 0 -2.821341 0.149109 -0.738886 7 1 0 -3.257478 -1.956698 -0.453555 8 1 0 -1.254320 -2.376969 0.961989 9 1 0 -2.136406 2.178365 -0.872049 10 1 0 -3.700069 0.299683 -1.361962 11 8 0 1.602421 1.209960 -0.367215 12 16 0 1.996554 -0.274774 -0.221626 13 8 0 1.761954 -1.362467 -1.134188 14 6 0 0.239552 1.958911 0.451061 15 1 0 0.150548 2.876121 -0.129191 16 1 0 0.781570 2.085439 1.389956 17 6 0 0.728931 -0.607850 1.467367 18 1 0 1.161881 0.116672 2.152983 19 1 0 0.905728 -1.618721 1.823181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373518 0.000000 3 C 2.437819 1.432809 0.000000 4 C 2.814369 2.453665 1.419178 0.000000 5 C 2.423816 2.811085 2.460924 1.430057 0.000000 6 C 1.424358 2.430891 2.828690 2.436476 1.374640 7 H 1.090232 2.145961 3.433004 3.904350 3.398314 8 H 2.146000 1.088891 2.174912 3.433407 3.899858 9 H 3.419558 3.900573 3.439879 2.174823 1.089568 10 H 2.169913 3.402269 3.916047 3.431710 2.149208 11 O 4.791311 4.121834 2.914104 2.523785 3.562359 12 S 4.644410 3.717015 2.766120 3.119521 4.222356 13 O 4.428571 3.647406 3.227881 3.774779 4.557628 14 C 4.239058 3.751099 2.449302 1.440162 2.504297 15 H 4.856696 4.606742 3.423388 2.184224 2.724993 16 H 4.922988 4.210190 2.797941 2.197983 3.429528 17 C 3.737326 2.490305 1.434199 2.467666 3.763609 18 H 4.592650 3.410448 2.178722 2.799736 4.210456 19 H 4.051244 2.688596 2.164788 3.434864 4.614267 6 7 8 9 10 6 C 0.000000 7 H 2.169344 0.000000 8 H 3.424850 2.488580 0.000000 9 H 2.145867 4.304728 4.989272 0.000000 10 H 1.087686 2.472316 4.306612 2.492890 0.000000 11 O 4.564341 5.801189 4.774286 3.895060 5.471245 12 S 4.864087 5.521549 4.048252 4.849979 5.837969 13 O 4.842284 5.100104 3.810653 5.272894 5.713870 14 C 3.749722 5.327245 4.614386 2.728361 4.643350 15 H 4.079270 5.922499 5.546105 2.503769 4.794268 16 H 4.611107 6.004275 4.923525 3.693221 5.554014 17 C 4.247937 4.626098 2.705268 4.630984 5.333363 18 H 4.922399 5.533863 3.670796 4.927483 6.002240 19 H 4.855970 4.757103 2.445894 5.562077 5.919356 11 12 13 14 15 11 O 0.000000 12 S 1.543040 0.000000 13 O 2.689067 1.439056 0.000000 14 C 1.757246 2.920431 3.982747 0.000000 15 H 2.222765 3.653002 4.644596 1.088985 0.000000 16 H 2.127888 3.105478 4.384121 1.091475 1.825150 17 C 2.726373 2.137874 2.899082 2.803682 3.875768 18 H 2.782220 2.547288 3.654235 2.672279 3.720977 19 H 3.644811 2.679054 3.089469 3.889210 4.958392 16 17 18 19 16 H 0.000000 17 C 2.694916 0.000000 18 H 2.145435 1.087404 0.000000 19 H 3.731475 1.086149 1.784930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146748 0.8329628 0.7013864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3817322969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= 0.000019 -0.000040 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272092972727E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002503041 0.002904735 -0.000939689 2 6 0.001738935 0.002394340 0.002886785 3 6 -0.003335940 -0.001337784 -0.006764202 4 6 -0.000646441 -0.007022195 -0.005763413 5 6 0.003942464 0.000878007 0.004097472 6 6 -0.000642078 -0.002849359 0.002009733 7 1 0.000118320 -0.000038544 -0.000011625 8 1 0.000001298 0.000094458 0.000014654 9 1 0.000242457 -0.000045549 0.000156095 10 1 0.000115514 0.000203618 0.000017785 11 8 -0.038522471 0.027591395 0.019310367 12 16 -0.013776029 -0.007020409 0.028791548 13 8 -0.004512756 0.002046749 0.001136548 14 6 0.037725649 -0.018039064 -0.022215239 15 1 0.001889169 -0.001209701 -0.001609257 16 1 -0.001821311 0.000989955 0.000732515 17 6 0.020337161 0.001072522 -0.021446675 18 1 -0.000948052 -0.000601452 0.000744447 19 1 0.000597155 -0.000011723 -0.001147851 ------------------------------------------------------------------- Cartesian Forces: Max 0.038522471 RMS 0.011133132 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 = 0.000006593 at pt 28 Maximum DWI gradient std dev = 0.003247376 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.12529 # 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 -2.566017 -1.148268 -0.214179 2 6 0 -1.461069 -1.380697 0.573099 3 6 0 -0.545699 -0.324145 0.867622 4 6 0 -0.804862 0.968358 0.349896 5 6 0 -1.956450 1.184035 -0.462657 6 6 0 -2.821682 0.147640 -0.737794 7 1 0 -3.256766 -1.956962 -0.453627 8 1 0 -1.254407 -2.376452 0.962101 9 1 0 -2.134934 2.178132 -0.871076 10 1 0 -3.699325 0.300986 -1.361848 11 8 0 1.587187 1.220989 -0.359605 12 16 0 1.993820 -0.276186 -0.215847 13 8 0 1.760119 -1.361599 -1.133712 14 6 0 0.259371 1.949303 0.439221 15 1 0 0.162067 2.868647 -0.139048 16 1 0 0.770670 2.091747 1.394768 17 6 0 0.739555 -0.607352 1.456018 18 1 0 1.156316 0.113050 2.157417 19 1 0 0.909678 -1.618888 1.815753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376495 0.000000 3 C 2.435396 1.428618 0.000000 4 C 2.810685 2.449181 1.416252 0.000000 5 C 2.423417 2.809990 2.456515 1.425803 0.000000 6 C 1.420886 2.430128 2.824896 2.433970 1.377839 7 H 1.090163 2.147272 3.429530 3.900638 3.399524 8 H 2.147648 1.088834 2.173282 3.429962 3.898701 9 H 3.417936 3.899359 3.436586 2.173342 1.089446 10 H 2.168379 3.403214 3.912375 3.428318 2.150798 11 O 4.783684 4.114678 2.905637 2.507811 3.545328 12 S 4.642482 3.711959 2.761406 3.114736 4.218743 13 O 4.427923 3.645493 3.224662 3.769472 4.554498 14 C 4.243194 3.750566 2.449537 1.450112 2.511749 15 H 4.856304 4.604199 3.421730 2.187491 2.725942 16 H 4.921370 4.208761 2.801293 2.199105 3.422156 17 C 3.742854 2.494064 1.441629 2.468116 3.762822 18 H 4.590332 3.404710 2.179809 2.800876 4.207269 19 H 4.052476 2.687260 2.166434 3.432525 4.611097 6 7 8 9 10 6 C 0.000000 7 H 2.167810 0.000000 8 H 3.423016 2.487911 0.000000 9 H 2.147623 4.304855 4.987996 0.000000 10 H 1.087757 2.473672 4.306627 2.492360 0.000000 11 O 4.553376 5.794143 4.771073 3.877101 5.458764 12 S 4.862213 5.518170 4.043471 4.847639 5.835953 13 O 4.840192 5.097657 3.809163 5.269735 5.711546 14 C 3.758223 5.330976 4.612709 2.738966 4.651029 15 H 4.082295 5.922321 5.543464 2.507765 4.795672 16 H 4.607859 6.002403 4.924727 3.685653 5.548568 17 C 4.250322 4.630202 2.711005 4.630008 5.335645 18 H 4.920154 5.529719 3.665785 4.926323 5.999816 19 H 4.854304 4.756431 2.446607 5.559323 5.918274 11 12 13 14 15 11 O 0.000000 12 S 1.558059 0.000000 13 O 2.701649 1.440560 0.000000 14 C 1.712209 2.896589 3.960863 0.000000 15 H 2.189610 3.640219 4.630130 1.090438 0.000000 16 H 2.121967 3.114046 4.392928 1.093063 1.823886 17 C 2.712526 2.116124 2.883945 2.793016 3.867854 18 H 2.783627 2.546625 3.656596 2.669932 3.722311 19 H 3.640893 2.665636 3.080389 3.879398 4.951579 16 17 18 19 16 H 0.000000 17 C 2.699973 0.000000 18 H 2.155365 1.088407 0.000000 19 H 3.737026 1.086994 1.782462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206113 0.8354088 0.7025495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6417060690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332743766007E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.51D-09 Max=6.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002687220 0.002924258 -0.000799410 2 6 0.001646974 0.002286015 0.003049955 3 6 -0.002710551 -0.002128810 -0.007040045 4 6 0.000107660 -0.006656827 -0.006602561 5 6 0.003963393 0.001041526 0.004312490 6 6 -0.000678711 -0.002774498 0.002236456 7 1 0.000117881 -0.000043281 -0.000009353 8 1 -0.000029490 0.000078845 0.000023807 9 1 0.000245340 -0.000034406 0.000167894 10 1 0.000127865 0.000224222 0.000020041 11 8 -0.040249709 0.029446936 0.020024572 12 16 -0.014622468 -0.007589972 0.031231450 13 8 -0.005025980 0.002529015 0.001363787 14 6 0.039123495 -0.019353899 -0.023479684 15 1 0.001858119 -0.001210914 -0.001602554 16 1 -0.001877339 0.001012246 0.000527248 17 6 0.020881799 0.000942094 -0.022731604 18 1 -0.000895936 -0.000652853 0.000605923 19 1 0.000704877 -0.000039698 -0.001298414 ------------------------------------------------------------------- Cartesian Forces: Max 0.040249709 RMS 0.011717812 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 = 0.000007094 at pt 19 Maximum DWI gradient std dev = 0.002860392 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.39098 # 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 -2.567387 -1.146817 -0.214527 2 6 0 -1.460279 -1.379604 0.574644 3 6 0 -0.546883 -0.325360 0.864036 4 6 0 -0.804616 0.965099 0.346420 5 6 0 -1.954478 1.184590 -0.460478 6 6 0 -2.822024 0.146300 -0.736623 7 1 0 -3.256105 -1.957227 -0.453664 8 1 0 -1.254695 -2.376055 0.962289 9 1 0 -2.133506 2.177985 -0.870049 10 1 0 -3.698551 0.302370 -1.361701 11 8 0 1.572036 1.232174 -0.352107 12 16 0 1.991021 -0.277633 -0.209812 13 8 0 1.758149 -1.360544 -1.133155 14 6 0 0.278907 1.939491 0.427294 15 1 0 0.172843 2.861489 -0.148445 16 1 0 0.759934 2.097849 1.397997 17 6 0 0.750004 -0.606959 1.444452 18 1 0 1.151365 0.109240 2.160728 19 1 0 0.914172 -1.619245 1.807646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379373 0.000000 3 C 2.433213 1.424594 0.000000 4 C 2.807528 2.445324 1.414085 0.000000 5 C 2.423140 2.809057 2.452674 1.421775 0.000000 6 C 1.417595 2.429435 2.821496 2.431738 1.380919 7 H 1.090084 2.148501 3.426252 3.897425 3.400778 8 H 2.149205 1.088783 2.171635 3.427123 3.897711 9 H 3.416471 3.898309 3.433826 2.171829 1.089327 10 H 2.166952 3.404164 3.909087 3.425164 2.152279 11 O 4.776332 4.107941 2.897367 2.491535 3.528500 12 S 4.640537 3.706909 2.756154 3.109559 4.215197 13 O 4.427169 3.643518 3.220800 3.763712 4.551242 14 C 4.247189 3.750049 2.449943 1.459452 2.519132 15 H 4.855898 4.601827 3.420399 2.190117 2.726693 16 H 4.919264 4.207129 2.804430 2.199262 3.414089 17 C 3.748165 2.497778 1.448481 2.468579 3.761998 18 H 4.587879 3.398971 2.180444 2.801798 4.203970 19 H 4.053841 2.686212 2.167769 3.430488 4.608148 6 7 8 9 10 6 C 0.000000 7 H 2.166406 0.000000 8 H 3.421271 2.487164 0.000000 9 H 2.149327 4.305065 4.986888 0.000000 10 H 1.087833 2.475090 4.306660 2.491791 0.000000 11 O 4.542548 5.787360 4.768370 3.859257 5.446366 12 S 4.860314 5.514783 4.038795 4.845378 5.833908 13 O 4.837955 5.095144 3.807805 5.266440 5.709037 14 C 3.766432 5.334492 4.611083 2.749493 4.658416 15 H 4.085026 5.922066 5.541070 2.511401 4.796746 16 H 4.603865 6.000071 4.925889 3.677288 5.542361 17 C 4.252514 4.634110 2.716799 4.628980 5.337698 18 H 4.917707 5.525498 3.660884 4.925007 5.997207 19 H 4.852795 4.755940 2.447728 5.556739 5.917312 11 12 13 14 15 11 O 0.000000 12 S 1.573312 0.000000 13 O 2.714196 1.442044 0.000000 14 C 1.667317 2.872781 3.938704 0.000000 15 H 2.157287 3.628170 4.616104 1.092157 0.000000 16 H 2.114656 3.121464 4.400415 1.094865 1.821896 17 C 2.699216 2.094079 2.868502 2.782256 3.860125 18 H 2.784292 2.544435 3.657611 2.667545 3.723528 19 H 3.637019 2.651351 3.070429 3.869565 4.944981 16 17 18 19 16 H 0.000000 17 C 2.705225 0.000000 18 H 2.165535 1.089534 0.000000 19 H 3.742778 1.087926 1.780053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266108 0.8378913 0.7036927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9117668815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394733686967E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002748445 0.002797915 -0.000544231 2 6 0.001439094 0.002025069 0.003073844 3 6 -0.001785471 -0.002832870 -0.007144839 4 6 0.001066131 -0.006082712 -0.007260415 5 6 0.003818496 0.001149688 0.004317551 6 6 -0.000675989 -0.002481501 0.002419274 7 1 0.000105680 -0.000041884 -0.000000435 8 1 -0.000066855 0.000058373 0.000040347 9 1 0.000237451 -0.000018136 0.000180724 10 1 0.000132166 0.000240280 0.000031017 11 8 -0.039769125 0.029649529 0.019550376 12 16 -0.015091873 -0.007734891 0.032847879 13 8 -0.005444648 0.003126089 0.001614425 14 6 0.038255287 -0.019596577 -0.023557628 15 1 0.001723921 -0.001151041 -0.001535900 16 1 -0.001826254 0.000968155 0.000274645 17 6 0.020608939 0.000685454 -0.023297020 18 1 -0.000783386 -0.000684700 0.000415332 19 1 0.000804882 -0.000076240 -0.001424945 ------------------------------------------------------------------- Cartesian Forces: Max 0.039769125 RMS 0.011749170 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= -0.0024137536 Current lowest Hessian eigenvalue = 0.0002564397 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007308 at pt 19 Maximum DWI gradient std dev = 0.002621204 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.65667 # 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 -2.568797 -1.145422 -0.214727 2 6 0 -1.459597 -1.378647 0.576210 3 6 0 -0.547564 -0.326943 0.860331 4 6 0 -0.803840 0.962080 0.342562 5 6 0 -1.952564 1.185198 -0.458289 6 6 0 -2.822365 0.145122 -0.735337 7 1 0 -3.255536 -1.957466 -0.453623 8 1 0 -1.255231 -2.375779 0.962608 9 1 0 -2.132114 2.177945 -0.868906 10 1 0 -3.697761 0.303877 -1.361455 11 8 0 1.557091 1.243422 -0.344823 12 16 0 1.988093 -0.279111 -0.203375 13 8 0 1.755980 -1.359212 -1.132484 14 6 0 0.297953 1.929586 0.415317 15 1 0 0.182792 2.854667 -0.157510 16 1 0 0.749450 2.103682 1.399662 17 6 0 0.760414 -0.606717 1.432452 18 1 0 1.147101 0.105168 2.162856 19 1 0 0.919352 -1.619858 1.798630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382136 0.000000 3 C 2.431263 1.420778 0.000000 4 C 2.804855 2.442051 1.412566 0.000000 5 C 2.422985 2.808292 2.449357 1.417995 0.000000 6 C 1.414509 2.428819 2.818460 2.429759 1.383860 7 H 1.089998 2.149647 3.423184 3.894672 3.402072 8 H 2.150663 1.088734 2.170019 3.424838 3.896894 9 H 3.415173 3.897433 3.431547 2.170320 1.089215 10 H 2.165644 3.405115 3.906149 3.422233 2.153636 11 O 4.769324 4.101701 2.889293 2.475005 3.511971 12 S 4.638520 3.701797 2.750148 3.103787 4.211646 13 O 4.426249 3.641421 3.216086 3.757238 4.547731 14 C 4.250987 3.749570 2.450482 1.468097 2.526287 15 H 4.855433 4.599646 3.419366 2.192123 2.727149 16 H 4.916675 4.205303 2.807322 2.198505 3.405359 17 C 3.753272 2.501495 1.454786 2.468983 3.761131 18 H 4.585278 3.393233 2.180638 2.802489 4.200570 19 H 4.055352 2.685498 2.168843 3.428693 4.605424 6 7 8 9 10 6 C 0.000000 7 H 2.165151 0.000000 8 H 3.419630 2.486346 0.000000 9 H 2.150966 4.305364 4.985957 0.000000 10 H 1.087908 2.476569 4.306713 2.491181 0.000000 11 O 4.531931 5.780908 4.766251 3.841644 5.434128 12 S 4.858339 5.511365 4.034189 4.843156 5.831805 13 O 4.835492 5.092549 3.806601 5.262910 5.706275 14 C 3.774215 5.337744 4.609564 2.759735 4.665359 15 H 4.087357 5.921690 5.538966 2.514523 4.797364 16 H 4.599134 5.997291 4.927000 3.668150 5.535408 17 C 4.254512 4.637850 2.722712 4.627883 5.339515 18 H 4.915056 5.521199 3.656076 4.923539 5.994409 19 H 4.851453 4.755661 2.449318 5.554323 5.916471 11 12 13 14 15 11 O 0.000000 12 S 1.588671 0.000000 13 O 2.726476 1.443516 0.000000 14 C 1.622980 2.849157 3.916341 0.000000 15 H 2.126005 3.616874 4.602420 1.094152 0.000000 16 H 2.106077 3.127566 4.406416 1.096856 1.819303 17 C 2.686338 2.071340 2.852420 2.771510 3.852636 18 H 2.784271 2.540470 3.657104 2.665230 3.724747 19 H 3.633108 2.635875 3.059300 3.859825 4.938663 16 17 18 19 16 H 0.000000 17 C 2.710619 0.000000 18 H 2.175925 1.090778 0.000000 19 H 3.748706 1.088947 1.777708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327743 0.8404397 0.7048259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1948454176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455038268314E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-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 -0.002699456 0.002563445 -0.000194909 2 6 0.001151173 0.001647565 0.002971625 3 6 -0.000686842 -0.003381684 -0.007152835 4 6 0.002077640 -0.005454178 -0.007707440 5 6 0.003545482 0.001191630 0.004132488 6 6 -0.000641796 -0.002017411 0.002561414 7 1 0.000081517 -0.000033137 0.000016085 8 1 -0.000107495 0.000035897 0.000064472 9 1 0.000219812 0.000001691 0.000196188 10 1 0.000127215 0.000251285 0.000051783 11 8 -0.036955019 0.028146547 0.017804373 12 16 -0.015126584 -0.007521079 0.033634041 13 8 -0.005778106 0.003808143 0.001871603 14 6 0.035080386 -0.018569855 -0.022367822 15 1 0.001491822 -0.001029989 -0.001417802 16 1 -0.001685118 0.000872798 0.000021875 17 6 0.019650472 0.000309081 -0.023171216 18 1 -0.000629711 -0.000700193 0.000202652 19 1 0.000884609 -0.000120556 -0.001516575 ------------------------------------------------------------------- Cartesian Forces: Max 0.036955019 RMS 0.011223711 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 = 0.000007434 at pt 29 Maximum DWI gradient std dev = 0.002559507 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.92235 # 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 -2.570269 -1.144066 -0.214725 2 6 0 -1.459036 -1.377846 0.577815 3 6 0 -0.547658 -0.328920 0.856331 4 6 0 -0.802448 0.959164 0.338196 5 6 0 -1.950676 1.185859 -0.456071 6 6 0 -2.822708 0.144144 -0.733876 7 1 0 -3.255120 -1.957637 -0.453438 8 1 0 -1.256082 -2.375629 0.963140 9 1 0 -2.130752 2.178039 -0.867551 10 1 0 -3.696975 0.305565 -1.361016 11 8 0 1.542567 1.254628 -0.337930 12 16 0 1.984967 -0.280636 -0.196327 13 8 0 1.753505 -1.357470 -1.131652 14 6 0 0.316189 1.919805 0.403365 15 1 0 0.191729 2.848258 -0.166375 16 1 0 0.739227 2.109244 1.399821 17 6 0 0.770984 -0.606694 1.419713 18 1 0 1.143584 0.100688 2.163735 19 1 0 0.925393 -1.620837 1.788390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384779 0.000000 3 C 2.429523 1.417191 0.000000 4 C 2.802586 2.439291 1.411574 0.000000 5 C 2.422952 2.807707 2.446511 1.414454 0.000000 6 C 1.411640 2.428289 2.815741 2.427971 1.386645 7 H 1.089909 2.150711 3.420317 3.892302 3.403402 8 H 2.152023 1.088686 2.168477 3.423038 3.896257 9 H 3.414050 3.896743 3.429694 2.168841 1.089111 10 H 2.164458 3.406069 3.903511 3.419473 2.154855 11 O 4.762808 4.096112 2.881480 2.458362 3.495917 12 S 4.636381 3.696529 2.743102 3.097176 4.208012 13 O 4.425078 3.639109 3.210194 3.749686 4.543775 14 C 4.254525 3.749182 2.451157 1.475950 2.532980 15 H 4.854855 4.597695 3.418637 2.193548 2.727158 16 H 4.913609 4.203315 2.809999 2.196928 3.395961 17 C 3.758208 2.505286 1.460607 2.469267 3.760219 18 H 4.582488 3.387453 2.180405 2.802966 4.197074 19 H 4.057024 2.685152 2.169715 3.427084 4.602926 6 7 8 9 10 6 C 0.000000 7 H 2.164050 0.000000 8 H 3.418104 2.485470 0.000000 9 H 2.152533 4.305753 4.985215 0.000000 10 H 1.087982 2.478108 4.306792 2.490526 0.000000 11 O 4.521678 5.774928 4.764871 3.824456 5.422198 12 S 4.856247 5.507899 4.029610 4.840947 5.829631 13 O 4.832680 5.089843 3.805577 5.258995 5.703159 14 C 3.781397 5.340685 4.608269 2.769374 4.671648 15 H 4.089146 5.921131 5.537234 2.516895 4.797340 16 H 4.593654 5.994072 4.928087 3.658208 5.527690 17 C 4.256327 4.641471 2.728843 4.626703 5.341097 18 H 4.912180 5.516783 3.651297 4.921927 5.991398 19 H 4.850283 4.755620 2.451445 5.552072 5.915748 11 12 13 14 15 11 O 0.000000 12 S 1.603997 0.000000 13 O 2.738165 1.444985 0.000000 14 C 1.579867 2.826020 3.893929 0.000000 15 H 2.096152 3.606463 4.589015 1.096412 0.000000 16 H 2.096545 3.132265 4.410808 1.098987 1.816277 17 C 2.673793 2.047353 2.835220 2.760978 3.845504 18 H 2.783720 2.534408 3.654833 2.663208 3.726202 19 H 3.629111 2.618766 3.046601 3.850399 4.932766 16 17 18 19 16 H 0.000000 17 C 2.716197 0.000000 18 H 2.186634 1.092149 0.000000 19 H 3.754884 1.090069 1.775426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392191 0.8430886 0.7059541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4932855785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510691358808E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=6.99D-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 -0.002556031 0.002257262 0.000228372 2 6 0.000819732 0.001188172 0.002754093 3 6 0.000474592 -0.003745943 -0.007117561 4 6 0.002989311 -0.004873385 -0.007916638 5 6 0.003169493 0.001157817 0.003773884 6 6 -0.000588022 -0.001434233 0.002663623 7 1 0.000045119 -0.000016071 0.000041727 8 1 -0.000148029 0.000013916 0.000095858 9 1 0.000193036 0.000023576 0.000215228 10 1 0.000111494 0.000256401 0.000083112 11 8 -0.031783890 0.024973157 0.014764042 12 16 -0.014622437 -0.007024963 0.033550543 13 8 -0.006038112 0.004535590 0.002110915 14 6 0.029664247 -0.016149030 -0.019886612 15 1 0.001172593 -0.000851085 -0.001255771 16 1 -0.001475987 0.000744709 -0.000189844 17 6 0.018096744 -0.000179636 -0.022347331 18 1 -0.000454730 -0.000703956 -0.000005042 19 1 0.000930876 -0.000172301 -0.001562597 ------------------------------------------------------------------- Cartesian Forces: Max 0.033550543 RMS 0.010167671 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 = 0.000007433 at pt 29 Maximum DWI gradient std dev = 0.002784696 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 3.18798 # 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 -2.571846 -1.142717 -0.214430 2 6 0 -1.458610 -1.377240 0.579486 3 6 0 -0.547017 -0.331376 0.851756 4 6 0 -0.800322 0.956161 0.333120 5 6 0 -1.948780 1.186570 -0.453806 6 6 0 -2.823066 0.143420 -0.732140 7 1 0 -3.254970 -1.957666 -0.452982 8 1 0 -1.257361 -2.375617 0.964020 9 1 0 -2.129424 2.178317 -0.865829 10 1 0 -3.696242 0.307522 -1.360227 11 8 0 1.528869 1.265632 -0.331750 12 16 0 1.981569 -0.282244 -0.188341 13 8 0 1.750543 -1.355112 -1.130589 14 6 0 0.333059 1.910536 0.391587 15 1 0 0.199298 2.842423 -0.175174 16 1 0 0.729204 2.114601 1.398556 17 6 0 0.781973 -0.607018 1.405809 18 1 0 1.140894 0.095528 2.163255 19 1 0 0.932530 -1.622380 1.776447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387299 0.000000 3 C 2.427954 1.413847 0.000000 4 C 2.800607 2.436965 1.410992 0.000000 5 C 2.423033 2.807326 2.444093 1.411133 0.000000 6 C 1.409001 2.427861 2.813282 2.426278 1.389248 7 H 1.089820 2.151696 3.417627 3.890199 3.404755 8 H 2.153290 1.088634 2.167052 3.421647 3.895826 9 H 3.413111 3.896268 3.428216 2.167408 1.089017 10 H 2.163402 3.407037 3.901112 3.416799 2.155911 11 O 4.757076 4.091473 2.874095 2.441916 3.480688 12 S 4.634078 3.690989 2.734586 3.089415 4.204227 13 O 4.423517 3.636414 3.202579 3.740500 4.539071 14 C 4.257709 3.748980 2.452032 1.482835 2.538819 15 H 4.854083 4.596055 3.418270 2.194444 2.726485 16 H 4.910069 4.201232 2.812567 2.194671 3.385864 17 C 3.763010 2.509235 1.466004 2.469382 3.759273 18 H 4.579418 3.381536 2.179752 2.803284 4.193502 19 H 4.058857 2.685211 2.170439 3.425616 4.600671 6 7 8 9 10 6 C 0.000000 7 H 2.163107 0.000000 8 H 3.416714 2.484556 0.000000 9 H 2.154024 4.306234 4.984692 0.000000 10 H 1.088053 2.479695 4.306913 2.489824 0.000000 11 O 4.512097 5.769703 4.764535 3.808063 5.410872 12 S 4.854011 5.504399 4.025023 4.838761 5.827407 13 O 4.829312 5.086982 3.804774 5.254461 5.699522 14 C 3.787689 5.343242 4.607410 2.777881 4.676941 15 H 4.090173 5.920304 5.536024 2.518131 4.796385 16 H 4.587378 5.990425 4.929231 3.647362 5.519147 17 C 4.257968 4.645025 2.735325 4.625436 5.342448 18 H 4.909031 5.512161 3.646416 4.920197 5.988134 19 H 4.849284 4.755831 2.454186 5.549998 5.915131 11 12 13 14 15 11 O 0.000000 12 S 1.619081 0.000000 13 O 2.748742 1.446461 0.000000 14 C 1.539182 2.803959 3.871788 0.000000 15 H 2.068465 3.597250 4.575859 1.098874 0.000000 16 H 2.086665 3.135526 4.413458 1.101162 1.813050 17 C 2.661538 2.021341 2.816218 2.751045 3.838966 18 H 2.782933 2.525757 3.650402 2.661890 3.728309 19 H 3.625014 2.599392 3.031738 3.841705 4.927567 16 17 18 19 16 H 0.000000 17 C 2.722140 0.000000 18 H 2.197933 1.093673 0.000000 19 H 3.761538 1.091329 1.773202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460889 0.8458789 0.7070740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8082500729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000001 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559017381804E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-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 -0.002335397 0.001911521 0.000706533 2 6 0.000481687 0.000678003 0.002423963 3 6 0.001597307 -0.003920918 -0.007066581 4 6 0.003654851 -0.004384894 -0.007849837 5 6 0.002699059 0.001038517 0.003249638 6 6 -0.000533498 -0.000788982 0.002720274 7 1 -0.000004239 0.000010040 0.000079153 8 1 -0.000184727 -0.000005466 0.000133216 9 1 0.000156967 0.000045909 0.000237529 10 1 0.000082522 0.000253953 0.000125650 11 8 -0.024463463 0.020317395 0.010555617 12 16 -0.013415615 -0.006306340 0.032484110 13 8 -0.006233016 0.005255563 0.002295543 14 6 0.022308570 -0.012375548 -0.016226462 15 1 0.000787203 -0.000624915 -0.001057352 16 1 -0.001221624 0.000603741 -0.000329831 17 6 0.015974578 -0.000775026 -0.020750069 18 1 -0.000279206 -0.000700834 -0.000181195 19 1 0.000928040 -0.000231719 -0.001549899 ------------------------------------------------------------------- Cartesian Forces: Max 0.032484110 RMS 0.008668937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007039 at pt 29 Maximum DWI gradient std dev = 0.003414495 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 = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 3.45348 # 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 -2.573595 -1.141333 -0.213669 2 6 0 -1.458343 -1.376908 0.581238 3 6 0 -0.545378 -0.334482 0.846151 4 6 0 -0.797299 0.952817 0.327029 5 6 0 -1.946854 1.187315 -0.451493 6 6 0 -2.823476 0.143041 -0.729973 7 1 0 -3.255321 -1.957408 -0.451987 8 1 0 -1.259252 -2.375768 0.965478 9 1 0 -2.128172 2.178864 -0.863483 10 1 0 -3.695695 0.309870 -1.358791 11 8 0 1.516793 1.276120 -0.326871 12 16 0 1.977862 -0.283986 -0.178958 13 8 0 1.746783 -1.351787 -1.129196 14 6 0 0.347531 1.902508 0.380298 15 1 0 0.204830 2.837489 -0.184021 16 1 0 0.719304 2.119892 1.395954 17 6 0 0.793633 -0.607935 1.390247 18 1 0 1.139138 0.089206 2.161275 19 1 0 0.941008 -1.624865 1.762138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389662 0.000000 3 C 2.426498 1.410793 0.000000 4 C 2.798758 2.434998 1.410705 0.000000 5 C 2.423214 2.807208 2.442105 1.408035 0.000000 6 C 1.406637 2.427572 2.811036 2.424538 1.391591 7 H 1.089735 2.152594 3.415090 3.888205 3.406078 8 H 2.154464 1.088577 2.165804 3.420599 3.895660 9 H 3.412385 3.896075 3.427096 2.166041 1.088936 10 H 2.162499 3.408031 3.898904 3.414098 2.156744 11 O 4.752701 4.088356 2.867502 2.426342 3.467026 12 S 4.631632 3.685089 2.723993 3.080133 4.200285 13 O 4.421329 3.633049 3.192320 3.728826 4.533130 14 C 4.260369 3.749150 2.453248 1.488418 2.543143 15 H 4.852994 4.594878 3.418401 2.194863 2.724768 16 H 4.906084 4.199229 2.815254 2.191974 3.375079 17 C 3.767663 2.513406 1.470975 2.469300 3.758350 18 H 4.575912 3.375339 2.178682 2.803582 4.189958 19 H 4.060794 2.685683 2.171051 3.424279 4.598724 6 7 8 9 10 6 C 0.000000 7 H 2.162325 0.000000 8 H 3.415516 2.483651 0.000000 9 H 2.155423 4.306801 4.984455 0.000000 10 H 1.088122 2.481284 4.307103 2.489096 0.000000 11 O 4.503809 5.765798 4.765803 3.793240 5.400789 12 S 4.851682 5.501008 4.020472 4.836705 5.825282 13 O 4.825055 5.083938 3.804266 5.248940 5.695119 14 C 3.792586 5.345296 4.607367 2.784325 4.680662 15 H 4.090080 5.919078 5.535606 2.517609 4.794063 16 H 4.580262 5.986393 4.930614 3.635471 5.509720 17 C 4.259433 4.648540 2.742262 4.624120 5.343560 18 H 4.905561 5.507180 3.641195 4.918449 5.984577 19 H 4.848448 4.756270 2.457573 5.548162 5.914593 11 12 13 14 15 11 O 0.000000 12 S 1.633521 0.000000 13 O 2.757265 1.447946 0.000000 14 C 1.503205 2.784152 3.850573 0.000000 15 H 2.044389 3.589884 4.563003 1.101367 0.000000 16 H 2.077515 3.137347 4.414142 1.103190 1.809959 17 C 2.649739 1.992422 2.794531 2.742504 3.833530 18 H 2.782492 2.513846 3.643198 2.662064 3.731809 19 H 3.620939 2.576990 3.013910 3.834586 4.923626 16 17 18 19 16 H 0.000000 17 C 2.728846 0.000000 18 H 2.210354 1.095383 0.000000 19 H 3.769144 1.092780 1.771046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535306 0.8488402 0.7081600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1366325011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598160744381E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002063417 0.001557011 0.001213079 2 6 0.000180848 0.000151413 0.001975405 3 6 0.002555922 -0.003911004 -0.006992915 4 6 0.003940705 -0.003971666 -0.007454182 5 6 0.002134400 0.000827380 0.002567278 6 6 -0.000511171 -0.000158365 0.002716246 7 1 -0.000067310 0.000044808 0.000132336 8 1 -0.000212461 -0.000020469 0.000172361 9 1 0.000111146 0.000065869 0.000259956 10 1 0.000036629 0.000240907 0.000179232 11 8 -0.015786615 0.014725015 0.005676976 12 16 -0.011282271 -0.005384036 0.030216813 13 8 -0.006359389 0.005887746 0.002365640 14 6 0.013905044 -0.007684709 -0.011837607 15 1 0.000380058 -0.000378698 -0.000835779 16 1 -0.000944983 0.000470754 -0.000384097 17 6 0.013257051 -0.001467781 -0.018216313 18 1 -0.000129866 -0.000695246 -0.000294357 19 1 0.000855683 -0.000298931 -0.001460070 ------------------------------------------------------------------- Cartesian Forces: Max 0.030216813 RMS 0.006940661 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 = 0.000005862 at pt 33 Maximum DWI gradient std dev = 0.004428296 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 = 0.26514 NET REACTION COORDINATE UP TO THIS POINT = 3.71862 # 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 -2.575609 -1.139874 -0.212143 2 6 0 -1.458268 -1.377013 0.583005 3 6 0 -0.542380 -0.338463 0.838897 4 6 0 -0.793255 0.948855 0.319624 5 6 0 -1.944960 1.188029 -0.449238 6 6 0 -2.824035 0.143145 -0.727168 7 1 0 -3.256650 -1.956594 -0.449890 8 1 0 -1.261989 -2.376129 0.967843 9 1 0 -2.127153 2.179790 -0.860165 10 1 0 -3.695673 0.312710 -1.356176 11 8 0 1.507720 1.285495 -0.324212 12 16 0 1.974039 -0.285869 -0.167777 13 8 0 1.741767 -1.346990 -1.127384 14 6 0 0.357976 1.896895 0.370042 15 1 0 0.207294 2.833989 -0.192917 16 1 0 0.709632 2.125314 1.392117 17 6 0 0.805827 -0.609905 1.372979 18 1 0 1.138328 0.080987 2.157895 19 1 0 0.950697 -1.628950 1.745000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391742 0.000000 3 C 2.425070 1.408161 0.000000 4 C 2.796846 2.433366 1.410592 0.000000 5 C 2.423441 2.807461 2.440635 1.405267 0.000000 6 C 1.404672 2.427499 2.808995 2.422603 1.393485 7 H 1.089665 2.153361 3.412708 3.886141 3.407225 8 H 2.155525 1.088511 2.164843 3.419855 3.895868 9 H 3.411923 3.896280 3.426356 2.164807 1.088874 10 H 2.161795 3.409043 3.896874 3.411307 2.157247 11 O 4.750637 4.087674 2.862337 2.412952 3.456317 12 S 4.629319 3.678994 2.710815 3.069205 4.196445 13 O 4.418179 3.628575 3.178162 3.713634 4.525281 14 C 4.262257 3.750010 2.455055 1.492199 2.545039 15 H 4.851444 4.594419 3.419226 2.194887 2.721596 16 H 4.901828 4.197707 2.818472 2.189285 3.363919 17 C 3.771948 2.517665 1.475326 2.469079 3.757642 18 H 4.571752 3.368732 2.177263 2.804184 4.186807 19 H 4.062565 2.686413 2.171556 3.423177 4.597268 6 7 8 9 10 6 C 0.000000 7 H 2.161699 0.000000 8 H 3.414643 2.482871 0.000000 9 H 2.156677 4.307408 4.984628 0.000000 10 H 1.088190 2.482708 4.307405 2.488427 0.000000 11 O 4.497937 5.764213 4.769505 3.781443 5.393195 12 S 4.849586 5.498274 4.016303 4.835148 5.823763 13 O 4.819463 5.080826 3.804163 5.241959 5.689702 14 C 3.795353 5.346699 4.608729 2.787347 4.682044 15 H 4.088401 5.917316 5.536378 2.514526 4.789903 16 H 4.572435 5.982170 4.932573 3.622581 5.499578 17 C 4.260704 4.651896 2.749462 4.622954 5.344437 18 H 4.901813 5.501646 3.635266 4.917014 5.980799 19 H 4.847734 4.756748 2.461346 5.546760 5.914058 11 12 13 14 15 11 O 0.000000 12 S 1.646545 0.000000 13 O 2.762217 1.449405 0.000000 14 C 1.475706 2.768640 3.831443 0.000000 15 H 2.026370 3.585461 4.550650 1.103527 0.000000 16 H 2.070754 3.137800 4.412491 1.104751 1.807456 17 C 2.639253 1.960522 2.769675 2.736878 3.830232 18 H 2.783549 2.498348 3.632674 2.665125 3.737936 19 H 3.617444 2.551433 2.992638 3.830589 4.921991 16 17 18 19 16 H 0.000000 17 C 2.736977 0.000000 18 H 2.224740 1.097261 0.000000 19 H 3.778509 1.094458 1.769060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615300 0.8519088 0.7091311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4624030665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627967249393E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-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 -0.001796846 0.001228427 0.001689864 2 6 -0.000026743 -0.000334180 0.001409323 3 6 0.003151160 -0.003719286 -0.006829203 4 6 0.003772220 -0.003554736 -0.006707042 5 6 0.001506044 0.000539083 0.001776414 6 6 -0.000573388 0.000337348 0.002632004 7 1 -0.000141616 0.000083689 0.000203679 8 1 -0.000223262 -0.000029816 0.000201497 9 1 0.000057752 0.000077618 0.000272646 10 1 -0.000028284 0.000213919 0.000239882 11 8 -0.007627256 0.009378589 0.001293480 12 16 -0.008063326 -0.004225598 0.026521550 13 8 -0.006386326 0.006311541 0.002233958 14 6 0.006392777 -0.003233996 -0.007766941 15 1 0.000037525 -0.000167958 -0.000623779 16 1 -0.000675584 0.000366182 -0.000367234 17 6 0.009976010 -0.002212718 -0.014600034 18 1 -0.000045236 -0.000688603 -0.000305235 19 1 0.000694378 -0.000369505 -0.001274830 ------------------------------------------------------------------- Cartesian Forces: Max 0.026521550 RMS 0.005328251 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 = 0.000003906 at pt 33 Maximum DWI gradient std dev = 0.004974780 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 = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 3.98312 # 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 -2.578001 -1.138347 -0.209515 2 6 0 -1.458377 -1.377764 0.584514 3 6 0 -0.537911 -0.343401 0.829575 4 6 0 -0.788337 0.944202 0.310940 5 6 0 -1.943292 1.188562 -0.447326 6 6 0 -2.824963 0.143801 -0.723585 7 1 0 -3.259687 -1.954902 -0.445785 8 1 0 -1.265630 -2.376748 0.971263 9 1 0 -2.126678 2.181105 -0.855722 10 1 0 -3.696836 0.315957 -1.351676 11 8 0 1.502888 1.293162 -0.324391 12 16 0 1.970844 -0.287714 -0.155086 13 8 0 1.735103 -1.340286 -1.125241 14 6 0 0.363359 1.894566 0.361127 15 1 0 0.206110 2.832243 -0.201851 16 1 0 0.700660 2.131032 1.387122 17 6 0 0.817364 -0.613543 1.355539 18 1 0 1.137827 0.070150 2.154238 19 1 0 0.960253 -1.635430 1.725881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393327 0.000000 3 C 2.423554 1.406136 0.000000 4 C 2.794778 2.432144 1.410538 0.000000 5 C 2.423616 2.808178 2.439771 1.403068 0.000000 6 C 1.403268 2.427723 2.807183 2.420482 1.394701 7 H 1.089624 2.153909 3.410505 3.883943 3.407970 8 H 2.156430 1.088437 2.164290 3.419437 3.896544 9 H 3.411750 3.896980 3.426009 2.163836 1.088834 10 H 2.161325 3.410018 3.895051 3.408571 2.157361 11 O 4.751746 4.090115 2.859167 2.403150 3.449958 12 S 4.628016 3.673523 2.695647 3.057430 4.193478 13 O 4.413864 3.622565 3.159379 3.694489 4.515000 14 C 4.263308 3.751902 2.457688 1.494026 2.544145 15 H 4.849425 4.594893 3.420837 2.194670 2.716960 16 H 4.897725 4.197293 2.822718 2.187200 3.353197 17 C 3.775357 2.521411 1.478643 2.469015 3.757543 18 H 4.566747 3.361661 2.175743 2.805677 4.184767 19 H 4.063507 2.686798 2.171911 3.422591 4.596556 6 7 8 9 10 6 C 0.000000 7 H 2.161182 0.000000 8 H 3.414264 2.482387 0.000000 9 H 2.157701 4.307936 4.985309 0.000000 10 H 1.088255 2.483654 4.307838 2.488000 0.000000 11 O 4.495629 5.766002 4.776154 3.774189 5.389562 12 S 4.848625 5.497498 4.013414 4.834837 5.823989 13 O 4.812280 5.078124 3.804468 5.233181 5.683342 14 C 3.795679 5.347520 4.611941 2.786236 4.680907 15 H 4.085013 5.915066 5.538574 2.508670 4.784013 16 H 4.564449 5.978190 4.935516 3.609252 5.489398 17 C 4.261793 4.654714 2.755980 4.622458 5.345184 18 H 4.898061 5.495370 3.628133 4.916603 5.977109 19 H 4.847000 4.756689 2.464459 5.546148 5.913354 11 12 13 14 15 11 O 0.000000 12 S 1.657352 0.000000 13 O 2.762305 1.450752 0.000000 14 C 1.459503 2.759136 3.815133 0.000000 15 H 2.016289 3.584774 4.538774 1.104948 0.000000 16 H 2.067576 3.137213 4.408184 1.105601 1.805854 17 C 2.632039 1.928385 2.743113 2.735980 3.830475 18 H 2.787944 2.480920 3.619537 2.672741 3.748121 19 H 3.615898 2.525009 2.969242 3.831411 4.923919 16 17 18 19 16 H 0.000000 17 C 2.747237 0.000000 18 H 2.242056 1.099115 0.000000 19 H 3.790565 1.096277 1.767491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696606 0.8548034 0.7098409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7522808674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000096 -0.000080 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650205602468E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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=8.73D-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=5.87D-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 -0.001634833 0.000952035 0.002034638 2 6 -0.000110405 -0.000692589 0.000771718 3 6 0.003168681 -0.003357241 -0.006428573 4 6 0.003251957 -0.003053574 -0.005739741 5 6 0.000926734 0.000230373 0.001020018 6 6 -0.000759468 0.000574906 0.002476659 7 1 -0.000215110 0.000115013 0.000284013 8 1 -0.000208934 -0.000034160 0.000199324 9 1 0.000007814 0.000072547 0.000259127 10 1 -0.000103627 0.000175775 0.000296304 11 8 -0.002202342 0.005616543 -0.001246697 12 16 -0.004085827 -0.002824269 0.021622514 13 8 -0.006243813 0.006430340 0.001845475 14 6 0.001914760 -0.000486959 -0.005188918 15 1 -0.000144905 -0.000052104 -0.000475717 16 1 -0.000454385 0.000297040 -0.000327320 17 6 0.006493865 -0.002863740 -0.010196801 18 1 -0.000058033 -0.000675582 -0.000198098 19 1 0.000457874 -0.000424355 -0.001007927 ------------------------------------------------------------------- Cartesian Forces: Max 0.021622514 RMS 0.004050847 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 = 0.000002042 at pt 33 Maximum DWI gradient std dev = 0.004033479 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 = 0.26428 NET REACTION COORDINATE UP TO THIS POINT = 4.24740 # 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 -2.581022 -1.136803 -0.205611 2 6 0 -1.458613 -1.379262 0.585329 3 6 0 -0.532506 -0.349108 0.818391 4 6 0 -0.782928 0.939063 0.301282 5 6 0 -1.942016 1.188730 -0.446050 6 6 0 -2.826631 0.144856 -0.719173 7 1 0 -3.265144 -1.952208 -0.438753 8 1 0 -1.269835 -2.377694 0.975223 9 1 0 -2.126959 2.182537 -0.850586 10 1 0 -3.699958 0.319392 -1.344682 11 8 0 1.501930 1.299272 -0.326756 12 16 0 1.969383 -0.289129 -0.141912 13 8 0 1.726685 -1.331487 -1.123108 14 6 0 0.365121 1.894691 0.352731 15 1 0 0.202421 2.831542 -0.211477 16 1 0 0.692708 2.137157 1.380805 17 6 0 0.826461 -0.619262 1.340702 18 1 0 1.135936 0.056337 2.152605 19 1 0 0.967401 -1.644747 1.706932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394337 0.000000 3 C 2.421871 1.404709 0.000000 4 C 2.792723 2.431433 1.410496 0.000000 5 C 2.423684 2.809272 2.439359 1.401543 0.000000 6 C 1.402397 2.428196 2.805550 2.418432 1.395283 7 H 1.089616 2.154197 3.408467 3.881816 3.408257 8 H 2.157172 1.088356 2.164119 3.419379 3.897592 9 H 3.411771 3.898070 3.425929 2.163202 1.088809 10 H 2.161019 3.410865 3.893395 3.406208 2.157232 11 O 4.756010 4.095273 2.857875 2.396823 3.447784 12 S 4.629124 3.669935 2.680528 3.046325 4.192328 13 O 4.408633 3.614854 3.136628 3.671845 4.502141 14 C 4.263972 3.754847 2.461139 1.494620 2.541518 15 H 4.847200 4.596173 3.423051 2.194382 2.711543 16 H 4.894164 4.198353 2.828246 2.185933 3.343454 17 C 3.777548 2.523836 1.480738 2.469596 3.758428 18 H 4.560761 3.353950 2.174446 2.808673 4.184389 19 H 4.062898 2.685893 2.172075 3.422804 4.596590 6 7 8 9 10 6 C 0.000000 7 H 2.160696 0.000000 8 H 3.414359 2.482262 0.000000 9 H 2.158462 4.308270 4.986376 0.000000 10 H 1.088313 2.483936 4.308332 2.487925 0.000000 11 O 4.497011 5.771452 4.785175 3.771391 5.390360 12 S 4.850085 5.500383 4.012807 4.836462 5.827382 13 O 4.803690 5.076613 3.804823 5.222375 5.676527 14 C 3.794494 5.348261 4.616692 2.782317 4.678424 15 H 4.080588 5.912692 5.541835 2.501135 4.777407 16 H 4.556854 5.974805 4.939630 3.596066 5.479788 17 C 4.262868 4.656654 2.760455 4.623257 5.346104 18 H 4.894577 5.488068 3.619181 4.917964 5.973784 19 H 4.845962 4.755306 2.465326 5.546537 5.912228 11 12 13 14 15 11 O 0.000000 12 S 1.666042 0.000000 13 O 2.757822 1.451950 0.000000 14 C 1.452089 2.754523 3.800024 0.000000 15 H 2.012427 3.586862 4.526065 1.105664 0.000000 16 H 2.067040 3.136149 4.401156 1.105911 1.804969 17 C 2.630104 1.900895 2.718092 2.740233 3.834936 18 H 2.797511 2.465520 3.606291 2.685749 3.763256 19 H 3.617852 2.501978 2.946824 3.837216 4.929772 16 17 18 19 16 H 0.000000 17 C 2.759954 0.000000 18 H 2.263170 1.100635 0.000000 19 H 3.805866 1.098002 1.766555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774426 0.8571298 0.7101714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9805155158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 -0.000072 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667057028468E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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 -0.001641641 0.000716009 0.002174453 2 6 -0.000133903 -0.000873085 0.000154469 3 6 0.002644367 -0.002870828 -0.005661194 4 6 0.002626066 -0.002508833 -0.004802646 5 6 0.000512404 -0.000043664 0.000433964 6 6 -0.001034673 0.000572107 0.002309063 7 1 -0.000269721 0.000128558 0.000348530 8 1 -0.000170598 -0.000037655 0.000151820 9 1 -0.000022485 0.000048367 0.000210220 10 1 -0.000169296 0.000139433 0.000336776 11 8 0.000381356 0.003481274 -0.001913812 12 16 -0.000323871 -0.001358276 0.016482270 13 8 -0.005852292 0.006298922 0.001280329 14 6 0.000377630 0.000366385 -0.004065565 15 1 -0.000168558 -0.000030376 -0.000412722 16 1 -0.000306011 0.000246102 -0.000302489 17 6 0.003479376 -0.003194805 -0.005963071 18 1 -0.000144061 -0.000645635 -0.000035307 19 1 0.000215910 -0.000434001 -0.000725088 ------------------------------------------------------------------- Cartesian Forces: Max 0.016482270 RMS 0.003081819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001045 at pt 33 Maximum DWI gradient std dev = 0.003710070 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 = 0.26446 NET REACTION COORDINATE UP TO THIS POINT = 4.51186 # 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 -2.585081 -1.135344 -0.200515 2 6 0 -1.459000 -1.381423 0.585057 3 6 0 -0.527131 -0.355216 0.806267 4 6 0 -0.777396 0.933684 0.290916 5 6 0 -1.941144 1.188362 -0.445571 6 6 0 -2.829447 0.146052 -0.713868 7 1 0 -3.273349 -1.948734 -0.428493 8 1 0 -1.273968 -2.379096 0.978450 9 1 0 -2.127800 2.183565 -0.845807 10 1 0 -3.705545 0.322950 -1.334906 11 8 0 1.503791 1.304189 -0.329977 12 16 0 1.970376 -0.289739 -0.129259 13 8 0 1.716835 -1.320575 -1.121430 14 6 0 0.365658 1.895486 0.343724 15 1 0 0.198324 2.830505 -0.222910 16 1 0 0.685646 2.143553 1.372954 17 6 0 0.832060 -0.626819 1.330437 18 1 0 1.131008 0.039948 2.154781 19 1 0 0.970685 -1.656443 1.690056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394898 0.000000 3 C 2.420201 1.403715 0.000000 4 C 2.791075 2.431218 1.410490 0.000000 5 C 2.423699 2.810419 2.439091 1.400565 0.000000 6 C 1.401863 2.428686 2.804058 2.416789 1.395520 7 H 1.089629 2.154296 3.406706 3.880162 3.408289 8 H 2.157753 1.088276 2.164140 3.419619 3.898681 9 H 3.411841 3.899206 3.425915 2.162853 1.088787 10 H 2.160764 3.411468 3.891895 3.404459 2.157073 11 O 4.763083 4.102186 2.858202 2.393031 3.448819 12 S 4.633823 3.669147 2.667778 3.037032 4.193427 13 O 4.403280 3.605790 3.111803 3.646586 4.486909 14 C 4.264855 3.758425 2.465092 1.494800 2.538572 15 H 4.845183 4.597811 3.425537 2.194078 2.706203 16 H 4.891280 4.200684 2.834750 2.185196 3.334583 17 C 3.778791 2.524672 1.481864 2.471057 3.760285 18 H 4.553905 3.345514 2.173492 2.813319 4.185547 19 H 4.060700 2.683287 2.172033 3.423761 4.597017 6 7 8 9 10 6 C 0.000000 7 H 2.160235 0.000000 8 H 3.414649 2.482383 0.000000 9 H 2.158976 4.308402 4.987466 0.000000 10 H 1.088360 2.483732 4.308739 2.488048 0.000000 11 O 4.501734 5.780336 4.795260 3.771981 5.395359 12 S 4.854893 5.508036 4.014748 4.840013 5.834814 13 O 4.794349 5.077074 3.804584 5.209240 5.670004 14 C 3.793115 5.349460 4.622046 2.777644 4.676042 15 H 4.076117 5.910660 5.545345 2.493468 4.771222 16 H 4.549804 5.972074 4.944702 3.583291 5.470800 17 C 4.264170 4.657862 2.762195 4.625480 5.347520 18 H 4.891381 5.479646 3.608246 4.921225 5.970783 19 H 4.844466 4.752422 2.463144 5.547691 5.910628 11 12 13 14 15 11 O 0.000000 12 S 1.672901 0.000000 13 O 2.749758 1.453033 0.000000 14 C 1.448742 2.752098 3.783570 0.000000 15 H 2.011305 3.589549 4.510507 1.106044 0.000000 16 H 2.067333 3.134978 4.391524 1.106003 1.804485 17 C 2.633817 1.881516 2.697364 2.748300 3.842863 18 H 2.812703 2.455621 3.595521 2.703463 3.782925 19 H 3.623545 2.485391 2.928139 3.846410 4.938490 16 17 18 19 16 H 0.000000 17 C 2.774564 0.000000 18 H 2.287959 1.101585 0.000000 19 H 3.823842 1.099395 1.766186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848467 0.8585619 0.7100780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1419923505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000343 -0.000173 -0.000073 Rot= 1.000000 -0.000029 -0.000078 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680201484573E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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=4.37D-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 -0.001763733 0.000507594 0.002130743 2 6 -0.000191059 -0.000899781 -0.000338542 3 6 0.001896200 -0.002353229 -0.004607323 4 6 0.002056992 -0.002049212 -0.004029684 5 6 0.000266958 -0.000274023 0.000025354 6 6 -0.001316546 0.000470013 0.002179033 7 1 -0.000294189 0.000125789 0.000374973 8 1 -0.000122533 -0.000045215 0.000072971 9 1 -0.000026899 0.000014600 0.000135847 10 1 -0.000211388 0.000115967 0.000358118 11 8 0.001538025 0.002185233 -0.001633633 12 16 0.002250788 -0.000191086 0.012208701 13 8 -0.005191299 0.006049100 0.000708047 14 6 0.000180322 0.000248272 -0.003585731 15 1 -0.000116211 -0.000057710 -0.000396226 16 1 -0.000219135 0.000198404 -0.000287699 17 6 0.001444499 -0.003071686 -0.002903762 18 1 -0.000227085 -0.000585355 0.000085231 19 1 0.000046291 -0.000387675 -0.000496417 ------------------------------------------------------------------- Cartesian Forces: Max 0.012208701 RMS 0.002418046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000394 at pt 33 Maximum DWI gradient std dev = 0.003714638 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 = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 4.77635 # 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 -2.590404 -1.134089 -0.194590 2 6 0 -1.459687 -1.383994 0.583614 3 6 0 -0.522645 -0.361271 0.794565 4 6 0 -0.772112 0.928239 0.280240 5 6 0 -1.940604 1.187331 -0.445959 6 6 0 -2.833618 0.147216 -0.707713 7 1 0 -3.283864 -1.944939 -0.415831 8 1 0 -1.277466 -2.381076 0.979631 9 1 0 -2.128630 2.183680 -0.842638 10 1 0 -3.713533 0.326714 -1.322641 11 8 0 1.507884 1.307900 -0.332918 12 16 0 1.973589 -0.289507 -0.117715 13 8 0 1.706465 -1.307891 -1.120542 14 6 0 0.366307 1.895685 0.333833 15 1 0 0.195324 2.828128 -0.236498 16 1 0 0.679212 2.149779 1.363827 17 6 0 0.834467 -0.635111 1.324597 18 1 0 1.123112 0.022679 2.160268 19 1 0 0.970611 -1.668903 1.676086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395197 0.000000 3 C 2.418946 1.403036 0.000000 4 C 2.790134 2.431299 1.410532 0.000000 5 C 2.423720 2.811230 2.438786 1.399953 0.000000 6 C 1.401497 2.428954 2.802854 2.415751 1.395646 7 H 1.089638 2.154338 3.405494 3.879248 3.408279 8 H 2.158142 1.088213 2.164166 3.419956 3.899435 9 H 3.411861 3.899997 3.425842 2.162667 1.088769 10 H 2.160525 3.411767 3.890713 3.403383 2.156968 11 O 4.772674 4.110086 2.860140 2.391336 3.452447 12 S 4.642118 3.671123 2.658681 3.029876 4.196392 13 O 4.398941 3.596451 3.087500 3.620195 4.470158 14 C 4.266252 3.762040 2.469081 1.494932 2.536076 15 H 4.843677 4.599306 3.427949 2.193748 2.701533 16 H 4.889053 4.203709 2.841460 2.184642 3.326419 17 C 3.779769 2.524485 1.482456 2.473022 3.762603 18 H 4.546830 3.336977 2.172804 2.818939 4.187504 19 H 4.057867 2.679742 2.171818 3.424998 4.597425 6 7 8 9 10 6 C 0.000000 7 H 2.159868 0.000000 8 H 3.414821 2.482572 0.000000 9 H 2.159258 4.308389 4.988200 0.000000 10 H 1.088397 2.483410 4.308945 2.488100 0.000000 11 O 4.509578 5.792123 4.805154 3.775055 5.404209 12 S 4.862927 5.519976 4.018481 4.844622 5.845933 13 O 4.785407 5.079944 3.803459 5.193867 5.664730 14 C 3.792292 5.351274 4.627065 2.773398 4.674470 15 H 4.072324 5.909236 5.548323 2.486661 4.766124 16 H 4.543292 5.969913 4.950237 3.571220 5.462315 17 C 4.265814 4.658905 2.761822 4.628437 5.349513 18 H 4.888408 5.470762 3.596486 4.925565 5.967933 19 H 4.842824 4.748986 2.458880 5.549023 5.908981 11 12 13 14 15 11 O 0.000000 12 S 1.677767 0.000000 13 O 2.739005 1.454003 0.000000 14 C 1.446806 2.749966 3.764855 0.000000 15 H 2.010771 3.591097 4.491295 1.106328 0.000000 16 H 2.067463 3.133767 4.379820 1.106056 1.804257 17 C 2.641238 1.870108 2.681738 2.757846 3.852213 18 H 2.831223 2.451525 3.588096 2.723375 3.804710 19 H 3.631269 2.475160 2.914265 3.856568 4.947962 16 17 18 19 16 H 0.000000 17 C 2.789490 0.000000 18 H 2.314287 1.101975 0.000000 19 H 3.842493 1.100366 1.766108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7921931 0.8589716 0.7095869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2462701031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690959797938E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 -0.001878662 0.000349018 0.001990820 2 6 -0.000292349 -0.000840502 -0.000631303 3 6 0.001234237 -0.001905545 -0.003560869 4 6 0.001594821 -0.001729189 -0.003422686 5 6 0.000130898 -0.000455912 -0.000254471 6 6 -0.001537005 0.000376988 0.002082848 7 1 -0.000291273 0.000114249 0.000364921 8 1 -0.000082982 -0.000055645 -0.000002636 9 1 -0.000014541 -0.000015917 0.000058161 10 1 -0.000230479 0.000104376 0.000363857 11 8 0.002159396 0.001323493 -0.001072612 12 16 0.003411554 0.000423695 0.009259901 13 8 -0.004350584 0.005740615 0.000237285 14 6 0.000275082 -0.000082090 -0.003263806 15 1 -0.000057486 -0.000092677 -0.000385954 16 1 -0.000172657 0.000156440 -0.000272157 17 6 0.000390146 -0.002609593 -0.001275451 18 1 -0.000257493 -0.000491936 0.000126541 19 1 -0.000030623 -0.000309869 -0.000342389 ------------------------------------------------------------------- Cartesian Forces: Max 0.009259901 RMS 0.002002983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000084 at pt 32 Maximum DWI gradient std dev = 0.003854399 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 = 0.26488 NET REACTION COORDINATE UP TO THIS POINT = 5.04124 # 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 -2.596884 -1.133050 -0.188170 2 6 0 -1.460811 -1.386734 0.581305 3 6 0 -0.519323 -0.367040 0.784026 4 6 0 -0.767295 0.922771 0.269557 5 6 0 -1.940314 1.185635 -0.447182 6 6 0 -2.839080 0.148323 -0.700823 7 1 0 -3.295854 -1.941166 -0.401914 8 1 0 -1.280269 -2.383628 0.978466 9 1 0 -2.128967 2.182699 -0.841749 10 1 0 -3.723491 0.330769 -1.308436 11 8 0 1.513857 1.310500 -0.334881 12 16 0 1.978158 -0.288776 -0.107234 13 8 0 1.696548 -1.293941 -1.120583 14 6 0 0.367355 1.894914 0.323291 15 1 0 0.193767 2.824193 -0.251889 16 1 0 0.672990 2.155631 1.353896 17 6 0 0.834850 -0.643006 1.321494 18 1 0 1.113585 0.006472 2.167050 19 1 0 0.968804 -1.680509 1.664808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395389 0.000000 3 C 2.418304 1.402594 0.000000 4 C 2.789858 2.431454 1.410597 0.000000 5 C 2.423731 2.811547 2.438420 1.399566 0.000000 6 C 1.401209 2.428966 2.802079 2.415305 1.395755 7 H 1.089632 2.154413 3.404916 3.878997 3.408288 8 H 2.158346 1.088177 2.164133 3.420229 3.899714 9 H 3.411789 3.900304 3.425678 2.162538 1.088765 10 H 2.160325 3.411842 3.889991 3.402884 2.156914 11 O 4.784418 4.118631 2.863550 2.391513 3.458251 12 S 4.652994 3.675065 2.652901 3.024456 4.200461 13 O 4.396458 3.588029 3.065414 3.593998 4.452924 14 C 4.268122 3.765365 2.472834 1.495118 2.534174 15 H 4.842681 4.600407 3.430100 2.193388 2.697649 16 H 4.887275 4.206941 2.847847 2.184068 3.318754 17 C 3.781009 2.524099 1.482840 2.474894 3.764795 18 H 4.540170 3.329132 2.172246 2.824498 4.189382 19 H 4.055536 2.676436 2.171520 3.426052 4.597635 6 7 8 9 10 6 C 0.000000 7 H 2.159619 0.000000 8 H 3.414773 2.482700 0.000000 9 H 2.159354 4.308288 4.988468 0.000000 10 H 1.088423 2.483213 4.308968 2.487961 0.000000 11 O 4.520247 5.806130 4.814416 3.779923 5.416410 12 S 4.873314 5.534657 4.022996 4.849349 5.859652 13 O 4.777891 5.085221 3.801955 5.176808 5.661431 14 C 3.792178 5.353553 4.631397 2.769795 4.673768 15 H 4.069396 5.908350 5.550491 2.480835 4.762180 16 H 4.537156 5.968110 4.955910 3.559852 5.454097 17 C 4.267755 4.660266 2.760646 4.631246 5.351939 18 H 4.885527 5.462235 3.585505 4.929804 5.965021 19 H 4.841572 4.746219 2.454338 5.550080 5.907881 11 12 13 14 15 11 O 0.000000 12 S 1.680799 0.000000 13 O 2.726502 1.454831 0.000000 14 C 1.445405 2.747461 3.744371 0.000000 15 H 2.010172 3.591038 4.469005 1.106583 0.000000 16 H 2.067189 3.132650 4.366951 1.106134 1.804210 17 C 2.649682 1.863839 2.670202 2.766947 3.861086 18 H 2.849625 2.450924 3.583217 2.742720 3.825817 19 H 3.638952 2.468977 2.904729 3.865883 4.956485 16 17 18 19 16 H 0.000000 17 C 2.803500 0.000000 18 H 2.339706 1.102033 0.000000 19 H 3.860070 1.101009 1.766101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998417 0.8584854 0.7087711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3111709001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000476 -0.000236 -0.000029 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700159325701E-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 -0.001912754 0.000251441 0.001836690 2 6 -0.000393278 -0.000751323 -0.000731734 3 6 0.000760131 -0.001563020 -0.002742694 4 6 0.001237826 -0.001505993 -0.002953481 5 6 0.000048395 -0.000575671 -0.000441184 6 6 -0.001660981 0.000318179 0.001992308 7 1 -0.000273220 0.000100226 0.000337648 8 1 -0.000059239 -0.000061903 -0.000051438 9 1 0.000000450 -0.000037826 -0.000005104 10 1 -0.000233093 0.000097592 0.000358778 11 8 0.002494911 0.000794501 -0.000483575 12 16 0.003635466 0.000559126 0.007326902 13 8 -0.003461046 0.005366706 -0.000131384 14 6 0.000342822 -0.000331407 -0.002970988 15 1 -0.000016793 -0.000117770 -0.000369834 16 1 -0.000151493 0.000126602 -0.000255051 17 6 -0.000061735 -0.002051973 -0.000592451 18 1 -0.000245969 -0.000384502 0.000116625 19 1 -0.000050401 -0.000232986 -0.000240035 ------------------------------------------------------------------- Cartesian Forces: Max 0.007326902 RMS 0.001719280 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 = 0.004223428 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 = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 5.30649 # 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 -2.604266 -1.132146 -0.181377 2 6 0 -1.462415 -1.389504 0.578568 3 6 0 -0.517025 -0.372504 0.774604 4 6 0 -0.762983 0.917276 0.258911 5 6 0 -1.940230 1.183383 -0.449148 6 6 0 -2.845618 0.149401 -0.693314 7 1 0 -3.308688 -1.937518 -0.387353 8 1 0 -1.282675 -2.386586 0.975582 9 1 0 -2.128722 2.180728 -0.843117 10 1 0 -3.734944 0.335105 -1.292741 11 8 0 1.521354 1.312312 -0.335484 12 16 0 1.983348 -0.287958 -0.097571 13 8 0 1.687728 -1.279173 -1.121593 14 6 0 0.368663 1.893323 0.312335 15 1 0 0.193361 2.818921 -0.268689 16 1 0 0.666460 2.161301 1.343495 17 6 0 0.834159 -0.649971 1.319638 18 1 0 1.103527 -0.007555 2.173513 19 1 0 0.966425 -1.690491 1.655808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395555 0.000000 3 C 2.418166 1.402312 0.000000 4 C 2.790037 2.431588 1.410662 0.000000 5 C 2.423700 2.811452 2.438005 1.399311 0.000000 6 C 1.400961 2.428819 2.801698 2.415312 1.395874 7 H 1.089615 2.154541 3.404819 3.879190 3.408301 8 H 2.158420 1.088163 2.164056 3.420410 3.899605 9 H 3.411624 3.900220 3.425432 2.162411 1.088778 10 H 2.160182 3.411812 3.889682 3.402808 2.156902 11 O 4.797901 4.127733 2.868081 2.393231 3.465848 12 S 4.665392 3.680198 2.649473 3.020266 4.205106 13 O 4.396230 3.581358 3.046071 3.568777 4.436039 14 C 4.270307 3.768379 2.476310 1.495374 2.532757 15 H 4.842032 4.601118 3.431954 2.192991 2.694394 16 H 4.885660 4.210159 2.853848 2.183399 3.311303 17 C 3.782632 2.523955 1.483155 2.476342 3.766567 18 H 4.534086 3.322302 2.171710 2.829288 4.190602 19 H 4.054237 2.674005 2.171229 3.426752 4.597678 6 7 8 9 10 6 C 0.000000 7 H 2.159462 0.000000 8 H 3.414562 2.482737 0.000000 9 H 2.159322 4.308131 4.988368 0.000000 10 H 1.088439 2.483190 4.308888 2.487657 0.000000 11 O 4.533304 5.821802 4.823206 3.786145 5.431385 12 S 4.885193 5.550736 4.027754 4.853800 5.874990 13 O 4.772365 5.092808 3.801026 5.158852 5.660438 14 C 3.792650 5.356100 4.635130 2.766695 4.673746 15 H 4.067190 5.907803 5.551954 2.475748 4.759161 16 H 4.531118 5.966402 4.961629 3.548900 5.445833 17 C 4.269863 4.662057 2.759564 4.633469 5.354587 18 H 4.882528 5.454396 3.576142 4.933160 5.961807 19 H 4.840997 4.744694 2.450655 5.550757 5.907610 11 12 13 14 15 11 O 0.000000 12 S 1.682529 0.000000 13 O 2.713198 1.455514 0.000000 14 C 1.444278 2.744670 3.723011 0.000000 15 H 2.009452 3.589712 4.444655 1.106820 0.000000 16 H 2.066542 3.132050 4.353908 1.106250 1.804280 17 C 2.657483 1.860153 2.661594 2.774832 3.868671 18 H 2.865605 2.451638 3.579948 2.759954 3.844700 19 H 3.645548 2.464867 2.898865 3.873753 4.963479 16 17 18 19 16 H 0.000000 17 C 2.816371 0.000000 18 H 2.363026 1.101980 0.000000 19 H 3.876058 1.101448 1.766095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078908 0.8573060 0.7076927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3496478112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000042 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708206100089E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001866997 0.000199632 0.001705816 2 6 -0.000467967 -0.000654819 -0.000700791 3 6 0.000449081 -0.001304601 -0.002178774 4 6 0.000966890 -0.001329630 -0.002597025 5 6 -0.000013560 -0.000631945 -0.000557366 6 6 -0.001685785 0.000281045 0.001888114 7 1 -0.000249908 0.000087785 0.000308951 8 1 -0.000048266 -0.000060799 -0.000071206 9 1 0.000009886 -0.000051458 -0.000047894 10 1 -0.000224179 0.000090822 0.000345818 11 8 0.002620922 0.000507170 0.000061959 12 16 0.003426614 0.000431447 0.005966672 13 8 -0.002613655 0.004928298 -0.000420403 14 6 0.000343591 -0.000454775 -0.002691021 15 1 0.000007051 -0.000131631 -0.000349258 16 1 -0.000145629 0.000109037 -0.000238481 17 6 -0.000239725 -0.001559159 -0.000346621 18 1 -0.000218710 -0.000285317 0.000088908 19 1 -0.000049655 -0.000171102 -0.000167397 ------------------------------------------------------------------- Cartesian Forces: Max 0.005966672 RMS 0.001497277 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 = 0.004552546 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 5.57192 # 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 -2.612303 -1.131292 -0.174191 2 6 0 -1.464483 -1.392212 0.575789 3 6 0 -0.515512 -0.377693 0.765954 4 6 0 -0.759138 0.911775 0.248217 5 6 0 -1.940361 1.180726 -0.451752 6 6 0 -2.852959 0.150466 -0.685314 7 1 0 -3.322027 -1.933958 -0.372260 8 1 0 -1.285017 -2.389700 0.971894 9 1 0 -2.128090 2.177986 -0.846371 10 1 0 -3.747446 0.339618 -1.275937 11 8 0 1.530017 1.313669 -0.334494 12 16 0 1.988731 -0.287328 -0.088578 13 8 0 1.680378 -1.263973 -1.123574 14 6 0 0.370011 1.891211 0.301118 15 1 0 0.193744 2.812621 -0.286660 16 1 0 0.659151 2.167129 1.332811 17 6 0 0.832887 -0.655951 1.318209 18 1 0 1.093467 -0.019120 2.178902 19 1 0 0.963905 -1.698761 1.648750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395722 0.000000 3 C 2.418329 1.402126 0.000000 4 C 2.790479 2.431701 1.410721 0.000000 5 C 2.423629 2.811105 2.437554 1.399134 0.000000 6 C 1.400738 2.428601 2.801569 2.415607 1.396003 7 H 1.089593 2.154706 3.404999 3.879638 3.408311 8 H 2.158423 1.088159 2.163960 3.420526 3.899255 9 H 3.411394 3.899901 3.425127 2.162277 1.088804 10 H 2.160086 3.411751 3.889634 3.402997 2.156920 11 O 4.812727 4.137322 2.873305 2.396101 3.474902 12 S 4.678581 3.686033 2.647570 3.016963 4.210088 13 O 4.398414 3.576930 3.029479 3.544987 4.420142 14 C 4.272662 3.771164 2.479546 1.495684 2.531683 15 H 4.841590 4.601538 3.433532 2.192554 2.691605 16 H 4.883958 4.213289 2.859594 2.182614 3.303803 17 C 3.784513 2.524119 1.483440 2.477336 3.767897 18 H 4.528433 3.316393 2.171131 2.833065 4.190952 19 H 4.053935 2.672505 2.170996 3.427138 4.597642 6 7 8 9 10 6 C 0.000000 7 H 2.159364 0.000000 8 H 3.414268 2.482713 0.000000 9 H 2.159216 4.307941 4.988047 0.000000 10 H 1.088449 2.483297 4.308768 2.487255 0.000000 11 O 4.548252 5.838736 4.831771 3.793522 5.448551 12 S 4.897930 5.567407 4.032617 4.858008 5.891232 13 O 4.769052 5.102687 3.801554 5.140852 5.661802 14 C 3.793518 5.358779 4.638454 2.763961 4.674184 15 H 4.065513 5.907452 5.552912 2.471225 4.756826 16 H 4.524895 5.964559 4.967367 3.538031 5.437229 17 C 4.271987 4.664151 2.758865 4.635083 5.357257 18 H 4.879219 5.447167 3.568432 4.935381 5.958108 19 H 4.841069 4.744366 2.448097 5.551147 5.908097 11 12 13 14 15 11 O 0.000000 12 S 1.683474 0.000000 13 O 2.699907 1.456068 0.000000 14 C 1.443319 2.741924 3.701621 0.000000 15 H 2.008674 3.587603 4.419177 1.107046 0.000000 16 H 2.065601 3.132489 4.341566 1.106401 1.804425 17 C 2.663986 1.857663 2.655228 2.781504 3.874933 18 H 2.878205 2.452529 3.577775 2.774675 3.860991 19 H 3.650819 2.461854 2.896231 3.880299 4.969057 16 17 18 19 16 H 0.000000 17 C 2.828459 0.000000 18 H 2.384153 1.101929 0.000000 19 H 3.890732 1.101760 1.766081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162220 0.8556016 0.7063906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3674826437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715315683094E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-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=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001770431 0.000174644 0.001603346 2 6 -0.000514868 -0.000555987 -0.000598450 3 6 0.000252326 -0.001100092 -0.001802437 4 6 0.000760249 -0.001175020 -0.002323420 5 6 -0.000068008 -0.000639230 -0.000621404 6 6 -0.001632607 0.000251935 0.001763717 7 1 -0.000226013 0.000078437 0.000284990 8 1 -0.000044684 -0.000054090 -0.000070051 9 1 0.000012441 -0.000058574 -0.000072611 10 1 -0.000207635 0.000082620 0.000326424 11 8 0.002600458 0.000364536 0.000542261 12 16 0.003065781 0.000217595 0.004911369 13 8 -0.001855079 0.004448178 -0.000636262 14 6 0.000298271 -0.000483007 -0.002427185 15 1 0.000020613 -0.000137657 -0.000326824 16 1 -0.000147649 0.000099824 -0.000224147 17 6 -0.000308220 -0.001182520 -0.000274004 18 1 -0.000189621 -0.000205893 0.000060096 19 1 -0.000045322 -0.000125699 -0.000115408 ------------------------------------------------------------------- Cartesian Forces: Max 0.004911369 RMS 0.001311174 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 = 0.005017574 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 5.83741 # 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 -2.620806 -1.130423 -0.166549 2 6 0 -1.466982 -1.394774 0.573256 3 6 0 -0.514574 -0.382614 0.757758 4 6 0 -0.755712 0.906312 0.237380 5 6 0 -1.940733 1.177803 -0.454893 6 6 0 -2.860841 0.151508 -0.676973 7 1 0 -3.335709 -1.930414 -0.356529 8 1 0 -1.287544 -2.392721 0.968213 9 1 0 -2.127343 2.174689 -0.851073 10 1 0 -3.760590 0.344172 -1.258404 11 8 0 1.539536 1.314809 -0.331761 12 16 0 1.994086 -0.287012 -0.080221 13 8 0 1.674706 -1.248671 -1.126470 14 6 0 0.371215 1.888847 0.289742 15 1 0 0.194663 2.805545 -0.305673 16 1 0 0.650729 2.173413 1.321932 17 6 0 0.831257 -0.661113 1.316800 18 1 0 1.083626 -0.028461 2.182997 19 1 0 0.961299 -1.705571 1.643249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395888 0.000000 3 C 2.418630 1.401994 0.000000 4 C 2.791061 2.431813 1.410770 0.000000 5 C 2.423541 2.810637 2.437079 1.399008 0.000000 6 C 1.400534 2.428354 2.801554 2.416058 1.396137 7 H 1.089571 2.154890 3.405308 3.880222 3.408320 8 H 2.158395 1.088158 2.163863 3.420611 3.898786 9 H 3.411135 3.899468 3.424786 2.162147 1.088836 10 H 2.160020 3.411678 3.889697 3.403331 2.156954 11 O 4.828551 4.147294 2.878831 2.399782 3.485141 12 S 4.692124 3.692312 2.646645 3.014346 4.215313 13 O 4.403051 3.574999 3.015513 3.522920 4.405700 14 C 4.275089 3.773794 2.482579 1.496022 2.530843 15 H 4.841287 4.601767 3.434860 2.192078 2.689187 16 H 4.881992 4.216298 2.865222 2.181714 3.296061 17 C 3.786464 2.524484 1.483695 2.477990 3.768877 18 H 4.522997 3.311145 2.170479 2.835911 4.190500 19 H 4.054336 2.671709 2.170832 3.427321 4.597590 6 7 8 9 10 6 C 0.000000 7 H 2.159302 0.000000 8 H 3.413943 2.482670 0.000000 9 H 2.159072 4.307736 4.987614 0.000000 10 H 1.088453 2.483474 4.308638 2.486807 0.000000 11 O 4.564621 5.856629 4.840258 3.801984 5.467371 12 S 4.911083 5.584249 4.037614 4.862135 5.907860 13 O 4.767991 5.114865 3.804140 5.123555 5.665422 14 C 3.794611 5.361503 4.641512 2.761513 4.674890 15 H 4.064219 5.907234 5.553530 2.467215 4.755006 16 H 4.518279 5.962408 4.973088 3.526986 5.428074 17 C 4.273999 4.666343 2.758496 4.636243 5.359788 18 H 4.875515 5.440326 3.562004 4.936575 5.953867 19 H 4.841583 4.744886 2.446455 5.551375 5.909084 11 12 13 14 15 11 O 0.000000 12 S 1.683959 0.000000 13 O 2.687241 1.456513 0.000000 14 C 1.442484 2.739516 3.680865 0.000000 15 H 2.007899 3.585060 4.393279 1.107259 0.000000 16 H 2.064432 3.134379 4.330573 1.106581 1.804628 17 C 2.669022 1.855746 2.650698 2.787254 3.880127 18 H 2.887254 2.453150 3.576431 2.787117 3.874961 19 H 3.654821 2.459535 2.896386 3.885875 4.973550 16 17 18 19 16 H 0.000000 17 C 2.840274 0.000000 18 H 2.403557 1.101924 0.000000 19 H 3.904641 1.101986 1.766066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246593 0.8534945 0.7048906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3668856473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000100 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721632839609E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-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=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001649654 0.000164177 0.001521413 2 6 -0.000541327 -0.000456975 -0.000465461 3 6 0.000128284 -0.000930190 -0.001541668 4 6 0.000599715 -0.001034050 -0.002101775 5 6 -0.000116333 -0.000616716 -0.000649106 6 6 -0.001530066 0.000224657 0.001621282 7 1 -0.000203170 0.000071988 0.000265991 8 1 -0.000044575 -0.000044563 -0.000057123 9 1 0.000010273 -0.000061117 -0.000084678 10 1 -0.000186979 0.000073332 0.000301891 11 8 0.002487090 0.000298306 0.000947077 12 16 0.002678939 0.000017250 0.004039622 13 8 -0.001205370 0.003954409 -0.000780953 14 6 0.000232702 -0.000456253 -0.002183944 15 1 0.000028870 -0.000139401 -0.000303902 16 1 -0.000152246 0.000094902 -0.000212955 17 6 -0.000331352 -0.000917219 -0.000270678 18 1 -0.000162821 -0.000148355 0.000035623 19 1 -0.000041980 -0.000094182 -0.000080656 ------------------------------------------------------------------- Cartesian Forces: Max 0.004039622 RMS 0.001152185 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 = 0.005768197 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 = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 6.10292 # 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 -2.629642 -1.129488 -0.158403 2 6 0 -1.469892 -1.397112 0.571179 3 6 0 -0.514064 -0.387260 0.749816 4 6 0 -0.752668 0.900934 0.226366 5 6 0 -1.941367 1.174717 -0.458485 6 6 0 -2.869042 0.152512 -0.668452 7 1 0 -3.349640 -1.926814 -0.340038 8 1 0 -1.290423 -2.395448 0.965135 9 1 0 -2.126693 2.171005 -0.856859 10 1 0 -3.774020 0.348635 -1.240537 11 8 0 1.549649 1.315877 -0.327216 12 16 0 1.999306 -0.287023 -0.072519 13 8 0 1.670803 -1.233547 -1.130172 14 6 0 0.372151 1.886426 0.278275 15 1 0 0.195971 2.797867 -0.325636 16 1 0 0.641025 2.180355 1.310884 17 6 0 0.829382 -0.665691 1.315177 18 1 0 1.074131 -0.036073 2.185819 19 1 0 0.958560 -1.711302 1.638820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396042 0.000000 3 C 2.418973 1.401898 0.000000 4 C 2.791718 2.431937 1.410807 0.000000 5 C 2.423454 2.810125 2.436588 1.398923 0.000000 6 C 1.400352 2.428094 2.801564 2.416583 1.396270 7 H 1.089549 2.155076 3.405656 3.880880 3.408336 8 H 2.158356 1.088157 2.163773 3.420686 3.898268 9 H 3.410872 3.898991 3.424426 2.162036 1.088869 10 H 2.159968 3.411591 3.889776 3.403734 2.156996 11 O 4.845078 4.157529 2.884370 2.404017 3.496335 12 S 4.705771 3.698916 2.646377 3.012298 4.220730 13 O 4.410100 3.575655 3.004030 3.502772 4.393025 14 C 4.277520 3.776312 2.485432 1.496364 2.530161 15 H 4.841092 4.601872 3.435954 2.191570 2.687095 16 H 4.879664 4.219170 2.870832 2.180706 3.287967 17 C 3.788323 2.524909 1.483915 2.478448 3.769619 18 H 4.517618 3.306288 2.169747 2.838069 4.189462 19 H 4.055085 2.671321 2.170723 3.427405 4.597540 6 7 8 9 10 6 C 0.000000 7 H 2.159265 0.000000 8 H 3.413611 2.482633 0.000000 9 H 2.158910 4.307530 4.987133 0.000000 10 H 1.088453 2.483680 4.308507 2.486348 0.000000 11 O 4.581997 5.875223 4.848723 3.811464 5.487365 12 S 4.924342 5.601045 4.042833 4.866308 5.924494 13 O 4.769124 5.129305 3.809092 5.107508 5.671118 14 C 3.795798 5.364218 4.644391 2.759300 4.675716 15 H 4.063217 5.907129 5.553915 2.463721 4.753589 16 H 4.511152 5.959847 4.978755 3.515602 5.418262 17 C 4.275813 4.668446 2.758289 4.637128 5.362074 18 H 4.871452 5.433655 3.556379 4.937039 5.949158 19 H 4.842298 4.745831 2.445370 5.551532 5.910276 11 12 13 14 15 11 O 0.000000 12 S 1.684147 0.000000 13 O 2.675627 1.456864 0.000000 14 C 1.441752 2.737621 3.661208 0.000000 15 H 2.007172 3.582266 4.367459 1.107463 0.000000 16 H 2.063078 3.137943 4.321333 1.106783 1.804880 17 C 2.672612 1.854134 2.647674 2.792405 3.884548 18 H 2.892963 2.453369 3.575718 2.797767 3.887131 19 H 3.657663 2.457724 2.898768 3.890836 4.977272 16 17 18 19 16 H 0.000000 17 C 2.852275 0.000000 18 H 2.421909 1.101971 0.000000 19 H 3.918337 1.102150 1.766057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330485 0.8510740 0.7032140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3490032179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000539 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727271361877E-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=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001522031 0.000161703 0.001450138 2 6 -0.000554932 -0.000361304 -0.000325936 3 6 0.000048003 -0.000786404 -0.001346342 4 6 0.000472915 -0.000906080 -0.001908762 5 6 -0.000155546 -0.000579728 -0.000652929 6 6 -0.001402313 0.000198379 0.001467577 7 1 -0.000181895 0.000067731 0.000250221 8 1 -0.000045840 -0.000034254 -0.000039232 9 1 0.000006122 -0.000060823 -0.000089091 10 1 -0.000165042 0.000063869 0.000273864 11 8 0.002318451 0.000270327 0.001269551 12 16 0.002319189 -0.000128495 0.003302488 13 8 -0.000669625 0.003471605 -0.000861415 14 6 0.000165127 -0.000404663 -0.001963406 15 1 0.000034476 -0.000139300 -0.000280940 16 1 -0.000156096 0.000091471 -0.000205027 17 6 -0.000332258 -0.000740671 -0.000297115 18 1 -0.000138915 -0.000109992 0.000016534 19 1 -0.000039792 -0.000073371 -0.000060179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003471605 RMS 0.001016486 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 = 0.006826899 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 6.36845 # 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 -2.638715 -1.128448 -0.149740 2 6 0 -1.473202 -1.399161 0.569701 3 6 0 -0.513887 -0.391622 0.742039 4 6 0 -0.749982 0.895680 0.215210 5 6 0 -1.942258 1.171534 -0.462460 6 6 0 -2.877386 0.153464 -0.659910 7 1 0 -3.363747 -1.923100 -0.322733 8 1 0 -1.293763 -2.397739 0.963051 9 1 0 -2.126250 2.167047 -0.863470 10 1 0 -3.787438 0.352916 -1.222715 11 8 0 1.560125 1.316960 -0.320884 12 16 0 2.004347 -0.287307 -0.065499 13 8 0 1.668666 -1.218827 -1.134534 14 6 0 0.372752 1.884064 0.266774 15 1 0 0.197583 2.789696 -0.346453 16 1 0 0.630020 2.188053 1.299660 17 6 0 0.827339 -0.669923 1.313186 18 1 0 1.065078 -0.042531 2.187491 19 1 0 0.955650 -1.716352 1.634931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396174 0.000000 3 C 2.419314 1.401828 0.000000 4 C 2.792417 2.432078 1.410828 0.000000 5 C 2.423379 2.809599 2.436087 1.398876 0.000000 6 C 1.400191 2.427822 2.801555 2.417140 1.396394 7 H 1.089528 2.155252 3.406005 3.881581 3.408360 8 H 2.158310 1.088155 2.163691 3.420756 3.897735 9 H 3.410619 3.898499 3.424057 2.161953 1.088902 10 H 2.159925 3.411483 3.889824 3.404168 2.157038 11 O 4.862053 4.167916 2.889737 2.408623 3.508259 12 S 4.719390 3.705812 2.646601 3.010745 4.226286 13 O 4.419448 3.578865 2.994884 3.484653 4.382269 14 C 4.279912 3.778740 2.488122 1.496694 2.529576 15 H 4.840985 4.601889 3.436828 2.191037 2.685298 16 H 4.876943 4.221905 2.876489 2.179602 3.279481 17 C 3.789977 2.525281 1.484098 2.478832 3.770219 18 H 4.512200 3.301599 2.168946 2.839820 4.188111 19 H 4.055878 2.671076 2.170646 3.427463 4.597479 6 7 8 9 10 6 C 0.000000 7 H 2.159249 0.000000 8 H 3.413283 2.482611 0.000000 9 H 2.158740 4.307331 4.986631 0.000000 10 H 1.088451 2.483894 4.308374 2.485895 0.000000 11 O 4.600017 5.894277 4.857175 3.821833 5.508095 12 S 4.937501 5.617688 4.048378 4.870569 5.940859 13 O 4.772320 5.145892 3.816501 5.093035 5.678664 14 C 3.796988 5.366884 4.647140 2.757271 4.676556 15 H 4.062439 5.907122 5.554133 2.460732 4.752487 16 H 4.503484 5.956838 4.984349 3.503798 5.407776 17 C 4.277389 4.670320 2.758081 4.637879 5.364062 18 H 4.867148 5.426993 3.551110 4.937122 5.944140 19 H 4.843003 4.746829 2.444498 5.551658 5.911421 11 12 13 14 15 11 O 0.000000 12 S 1.684110 0.000000 13 O 2.665337 1.457137 0.000000 14 C 1.441112 2.736304 3.642937 0.000000 15 H 2.006521 3.579285 4.342052 1.107656 0.000000 16 H 2.061568 3.143221 4.314037 1.107000 1.805177 17 C 2.674858 1.852705 2.645838 2.797227 3.888439 18 H 2.895726 2.453182 3.575449 2.807176 3.898068 19 H 3.659451 2.456297 2.902732 3.895461 4.980464 16 17 18 19 16 H 0.000000 17 C 2.864812 0.000000 18 H 2.439882 1.102066 0.000000 19 H 3.932279 1.102269 1.766061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8412751 0.8484085 0.7013821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3149058020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732326510141E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.001397120 0.000163868 0.001382027 2 6 -0.000560766 -0.000273032 -0.000193550 3 6 -0.000006169 -0.000665762 -0.001187628 4 6 0.000372373 -0.000792777 -0.001731122 5 6 -0.000182765 -0.000537753 -0.000641644 6 6 -0.001265600 0.000174446 0.001310505 7 1 -0.000162378 0.000065036 0.000236002 8 1 -0.000047508 -0.000024359 -0.000020571 9 1 0.000002007 -0.000058997 -0.000089261 10 1 -0.000143740 0.000055069 0.000244148 11 8 0.002118439 0.000260513 0.001506555 12 16 0.002006120 -0.000212395 0.002680137 13 8 -0.000243563 0.003019116 -0.000889800 14 6 0.000105683 -0.000346769 -0.001765415 15 1 0.000038596 -0.000138618 -0.000258003 16 1 -0.000157449 0.000087916 -0.000199843 17 6 -0.000320343 -0.000628702 -0.000334638 18 1 -0.000117800 -0.000086380 0.000002539 19 1 -0.000038018 -0.000060421 -0.000050440 ------------------------------------------------------------------- Cartesian Forces: Max 0.003019116 RMS 0.000901189 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 = 0.008174893 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.63400 # 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 -2.647956 -1.127270 -0.140583 2 6 0 -1.476912 -1.400878 0.568914 3 6 0 -0.513981 -0.395708 0.734410 4 6 0 -0.747627 0.890568 0.203987 5 6 0 -1.943371 1.168297 -0.466759 6 6 0 -2.885731 0.154364 -0.651493 7 1 0 -3.377971 -1.919222 -0.304638 8 1 0 -1.297639 -2.399514 0.962188 9 1 0 -2.126027 2.162892 -0.870732 10 1 0 -3.800606 0.356966 -1.205272 11 8 0 1.570750 1.318105 -0.312885 12 16 0 2.009202 -0.287777 -0.059169 13 8 0 1.668221 -1.204669 -1.139400 14 6 0 0.372998 1.881822 0.255284 15 1 0 0.199441 2.781100 -0.367998 16 1 0 0.617813 2.196520 1.288234 17 6 0 0.825190 -0.674017 1.310734 18 1 0 1.056543 -0.048392 2.188177 19 1 0 0.952568 -1.721082 1.631082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396278 0.000000 3 C 2.419638 1.401782 0.000000 4 C 2.793143 2.432232 1.410831 0.000000 5 C 2.423315 2.809068 2.435585 1.398870 0.000000 6 C 1.400053 2.427538 2.801518 2.417712 1.396506 7 H 1.089507 2.155412 3.406341 3.882310 3.408392 8 H 2.158255 1.088153 2.163618 3.420822 3.897195 9 H 3.410380 3.897998 3.423683 2.161901 1.088934 10 H 2.159888 3.411349 3.889831 3.404618 2.157077 11 O 4.879244 4.178359 2.894838 2.413466 3.520677 12 S 4.732916 3.713014 2.647238 3.009627 4.231916 13 O 4.430915 3.584507 2.987907 3.468577 4.373443 14 C 4.282232 3.781091 2.490670 1.497003 2.529038 15 H 4.840945 4.601837 3.437497 2.190483 2.683754 16 H 4.873843 4.224519 2.882242 2.178423 3.270613 17 C 3.791372 2.525529 1.484245 2.479227 3.770747 18 H 4.506708 3.296912 2.168090 2.841424 4.186706 19 H 4.056499 2.670787 2.170576 3.427532 4.597380 6 7 8 9 10 6 C 0.000000 7 H 2.159252 0.000000 8 H 3.412959 2.482602 0.000000 9 H 2.158565 4.307144 4.986118 0.000000 10 H 1.088446 2.484108 4.308237 2.485458 0.000000 11 O 4.618351 5.913560 4.865609 3.832887 5.529160 12 S 4.950424 5.634137 4.054356 4.874888 5.956770 13 O 4.777394 5.164443 3.826310 5.080253 5.687803 14 C 3.798114 5.369471 4.649794 2.755366 4.677327 15 H 4.061822 5.907193 5.554224 2.458196 4.751614 16 H 4.495304 5.953391 4.989869 3.491550 5.396662 17 C 4.278724 4.671886 2.757757 4.638591 5.365743 18 H 4.862753 5.420245 3.545843 4.937151 5.938999 19 H 4.843550 4.747614 2.443587 5.551763 5.912347 11 12 13 14 15 11 O 0.000000 12 S 1.683885 0.000000 13 O 2.656504 1.457346 0.000000 14 C 1.440557 2.735544 3.626179 0.000000 15 H 2.005961 3.576117 4.317259 1.107838 0.000000 16 H 2.059923 3.150109 4.308694 1.107228 1.805512 17 C 2.675920 1.851405 2.644891 2.801922 3.891984 18 H 2.896038 2.452637 3.575458 2.815854 3.908284 19 H 3.660302 2.455155 2.907647 3.899953 4.983288 16 17 18 19 16 H 0.000000 17 C 2.878106 0.000000 18 H 2.458050 1.102198 0.000000 19 H 3.946797 1.102357 1.766086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492635 0.8455540 0.6994185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2659342559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736878260499E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=7.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-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 -0.001279296 0.000168972 0.001312753 2 6 -0.000561013 -0.000195272 -0.000075711 3 6 -0.000044176 -0.000566927 -0.001050776 4 6 0.000293381 -0.000695168 -0.001563360 5 6 -0.000196872 -0.000495751 -0.000620859 6 6 -0.001129680 0.000154140 0.001156991 7 1 -0.000144682 0.000063426 0.000222270 8 1 -0.000049120 -0.000015469 -0.000003449 9 1 -0.000001019 -0.000056441 -0.000087171 10 1 -0.000124099 0.000047440 0.000214418 11 8 0.001902378 0.000257587 0.001659909 12 16 0.001742471 -0.000243500 0.002162098 13 8 0.000083200 0.002610586 -0.000880127 14 6 0.000058627 -0.000292572 -0.001588435 15 1 0.000041686 -0.000137776 -0.000235123 16 1 -0.000155643 0.000083439 -0.000196495 17 6 -0.000300703 -0.000560686 -0.000372116 18 1 -0.000099368 -0.000073093 -0.000007081 19 1 -0.000036073 -0.000052934 -0.000047737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610586 RMS 0.000803265 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 = 0.009783316 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.89956 # 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 -2.657315 -1.125922 -0.130980 2 6 0 -1.481020 -1.402246 0.568857 3 6 0 -0.514307 -0.399547 0.726950 4 6 0 -0.745571 0.885594 0.192792 5 6 0 -1.944648 1.165026 -0.471333 6 6 0 -2.893970 0.155223 -0.643314 7 1 0 -3.392265 -1.915130 -0.285832 8 1 0 -1.302103 -2.400744 0.962644 9 1 0 -2.125967 2.158587 -0.878526 10 1 0 -3.813347 0.360783 -1.188470 11 8 0 1.581332 1.319329 -0.303419 12 16 0 2.013884 -0.288342 -0.053508 13 8 0 1.669338 -1.191150 -1.144628 14 6 0 0.372905 1.879712 0.243842 15 1 0 0.201503 2.772117 -0.390129 16 1 0 0.604584 2.205696 1.276569 17 6 0 0.822987 -0.678145 1.307774 18 1 0 1.048567 -0.054127 2.188062 19 1 0 0.949344 -1.725789 1.626869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396352 0.000000 3 C 2.419948 1.401760 0.000000 4 C 2.793885 2.432390 1.410814 0.000000 5 C 2.423258 2.808529 2.435087 1.398904 0.000000 6 C 1.399937 2.427241 2.801463 2.418292 1.396600 7 H 1.089486 2.155552 3.406664 3.883057 3.408426 8 H 2.158190 1.088153 2.163553 3.420879 3.896649 9 H 3.410154 3.897487 3.423310 2.161881 1.088965 10 H 2.159858 3.411191 3.889808 3.405079 2.157111 11 O 4.896439 4.188775 2.899638 2.418435 3.533347 12 S 4.746329 3.720547 2.648250 3.008883 4.237551 13 O 4.444284 3.592401 2.982909 3.454467 4.366439 14 C 4.284456 3.783374 2.493103 1.497286 2.528498 15 H 4.840941 4.601722 3.437980 2.189913 2.682406 16 H 4.870407 4.227037 2.888129 2.177191 3.261402 17 C 3.792495 2.525622 1.484361 2.479685 3.771247 18 H 4.501140 3.292120 2.167196 2.843080 4.185457 19 H 4.056830 2.670344 2.170494 3.427628 4.597223 6 7 8 9 10 6 C 0.000000 7 H 2.159272 0.000000 8 H 3.412640 2.482598 0.000000 9 H 2.158383 4.306967 4.985595 0.000000 10 H 1.088441 2.484320 4.308094 2.485038 0.000000 11 O 4.636702 5.932850 4.874018 3.844368 5.550197 12 S 4.963029 5.650386 4.060859 4.879189 5.972112 13 O 4.784122 5.184738 3.838381 5.069111 5.698268 14 C 3.799129 5.371954 4.652379 2.753514 4.677966 15 H 4.061305 5.907312 5.554216 2.456027 4.750885 16 H 4.486678 5.949547 4.995327 3.478874 5.385001 17 C 4.279839 4.673121 2.757257 4.639319 5.367141 18 H 4.858407 5.413361 3.540326 4.937381 5.933913 19 H 4.843863 4.748036 2.442493 5.551839 5.912964 11 12 13 14 15 11 O 0.000000 12 S 1.683497 0.000000 13 O 2.649128 1.457503 0.000000 14 C 1.440077 2.735268 3.610925 0.000000 15 H 2.005503 3.572737 4.293168 1.108009 0.000000 16 H 2.058166 3.158395 4.305167 1.107460 1.805876 17 C 2.675992 1.850209 2.644572 2.806628 3.895308 18 H 2.894425 2.451801 3.575612 2.824225 3.918194 19 H 3.660350 2.454214 2.912976 3.904444 4.985851 16 17 18 19 16 H 0.000000 17 C 2.892268 0.000000 18 H 2.476841 1.102357 0.000000 19 H 3.962088 1.102427 1.766135 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569734 0.8425574 0.6973495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2037923998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000577 -0.000102 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740992094454E-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 -0.001169711 0.000175691 0.001240612 2 6 -0.000556255 -0.000129582 0.000023868 3 6 -0.000071273 -0.000487796 -0.000928817 4 6 0.000232274 -0.000612987 -0.001404193 5 6 -0.000198993 -0.000455860 -0.000593991 6 6 -0.000999839 0.000138078 0.001012116 7 1 -0.000128716 0.000062546 0.000208528 8 1 -0.000050386 -0.000007829 0.000011032 9 1 -0.000002650 -0.000053617 -0.000083855 10 1 -0.000106526 0.000041146 0.000185976 11 8 0.001680973 0.000254993 0.001736477 12 16 0.001522822 -0.000236872 0.001739199 13 8 0.000324389 0.002253455 -0.000845413 14 6 0.000024708 -0.000246533 -0.001430283 15 1 0.000043924 -0.000136722 -0.000212449 16 1 -0.000150710 0.000077791 -0.000193985 17 6 -0.000276777 -0.000520517 -0.000402669 18 1 -0.000083524 -0.000066451 -0.000013199 19 1 -0.000033732 -0.000048933 -0.000048955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253455 RMS 0.000719529 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 = 0.011613446 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 7.16515 # 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 -2.666753 -1.124380 -0.120992 2 6 0 -1.485516 -1.403270 0.569534 3 6 0 -0.514833 -0.403186 0.719690 4 6 0 -0.743773 0.880735 0.181714 5 6 0 -1.946023 1.161735 -0.476135 6 6 0 -2.902027 0.156063 -0.635454 7 1 0 -3.406594 -1.910778 -0.266421 8 1 0 -1.307179 -2.401438 0.964423 9 1 0 -2.125979 2.154160 -0.886769 10 1 0 -3.825544 0.364396 -1.172487 11 8 0 1.591702 1.320628 -0.292734 12 16 0 2.018415 -0.288922 -0.048461 13 8 0 1.671858 -1.178272 -1.150103 14 6 0 0.372508 1.877718 0.232469 15 1 0 0.203736 2.762772 -0.412695 16 1 0 0.590551 2.215479 1.264631 17 6 0 0.820771 -0.682436 1.304308 18 1 0 1.041155 -0.060104 2.187324 19 1 0 0.946028 -1.730697 1.622010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420254 1.401763 0.000000 4 C 2.794632 2.432543 1.410775 0.000000 5 C 2.423201 2.807979 2.434601 1.398975 0.000000 6 C 1.399842 2.426936 2.801405 2.418879 1.396676 7 H 1.089466 2.155673 3.406983 3.883810 3.408458 8 H 2.158112 1.088155 2.163497 3.420924 3.896092 9 H 3.409938 3.896963 3.422941 2.161888 1.088995 10 H 2.159836 3.411013 3.889772 3.405551 2.157141 11 O 4.913451 4.199095 2.904139 2.423438 3.546037 12 S 4.759628 3.728435 2.649615 3.008449 4.243122 13 O 4.459319 3.602331 2.979681 3.442168 4.361070 14 C 4.286564 3.785598 2.495452 1.497543 2.527911 15 H 4.840945 4.601549 3.438303 2.189328 2.681195 16 H 4.866686 4.229487 2.894174 2.175930 3.251899 17 C 3.793366 2.525561 1.484452 2.480226 3.771750 18 H 4.495508 3.287158 2.166277 2.844929 4.184512 19 H 4.056829 2.669704 2.170387 3.427748 4.596993 6 7 8 9 10 6 C 0.000000 7 H 2.159306 0.000000 8 H 3.412324 2.482593 0.000000 9 H 2.158195 4.306800 4.985060 0.000000 10 H 1.088435 2.484530 4.307944 2.484636 0.000000 11 O 4.654812 5.951944 4.882389 3.856009 5.570898 12 S 4.975272 5.666449 4.067952 4.883381 5.986829 13 O 4.792259 5.206547 3.852534 5.059448 5.709795 14 C 3.799996 5.374310 4.654920 2.751644 4.678428 15 H 4.060828 5.907448 5.554132 2.454124 4.750220 16 H 4.477680 5.945358 5.000743 3.465806 5.372890 17 C 4.280770 4.674038 2.756567 4.640090 5.368298 18 H 4.854224 5.406323 3.534403 4.937991 5.929021 19 H 4.843917 4.748043 2.441158 5.551875 5.913250 11 12 13 14 15 11 O 0.000000 12 S 1.682974 0.000000 13 O 2.643105 1.457622 0.000000 14 C 1.439660 2.735372 3.597067 0.000000 15 H 2.005148 3.569112 4.269775 1.108170 0.000000 16 H 2.056319 3.167811 4.303221 1.107693 1.806260 17 C 2.675283 1.849105 2.644681 2.811435 3.898498 18 H 2.891403 2.450741 3.575822 2.832615 3.928104 19 H 3.659744 2.453407 2.918324 3.909017 4.988215 16 17 18 19 16 H 0.000000 17 C 2.907316 0.000000 18 H 2.496535 1.102535 0.000000 19 H 3.978240 1.102486 1.766213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643939 0.8394583 0.6952029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1304610266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000581 -0.000100 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744720014013E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067934 0.000182895 0.001165334 2 6 -0.000546192 -0.000076009 0.000104032 3 6 -0.000090445 -0.000425432 -0.000818559 4 6 0.000185616 -0.000544424 -0.001254079 5 6 -0.000191605 -0.000418728 -0.000562992 6 6 -0.000878833 0.000125917 0.000879084 7 1 -0.000114283 0.000062090 0.000194622 8 1 -0.000051090 -0.000001467 0.000022481 9 1 -0.000003043 -0.000050744 -0.000079820 10 1 -0.000091046 0.000036099 0.000159706 11 8 0.001462476 0.000249241 0.001747102 12 16 0.001338941 -0.000207759 0.001400634 13 8 0.000494709 0.001949219 -0.000795893 14 6 0.000002676 -0.000209731 -0.001288615 15 1 0.000045410 -0.000135255 -0.000190230 16 1 -0.000143095 0.000071058 -0.000191485 17 6 -0.000251106 -0.000496378 -0.000422796 18 1 -0.000070117 -0.000063724 -0.000016705 19 1 -0.000031037 -0.000046868 -0.000051822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949219 RMS 0.000646947 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 = 0.013618196 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.43077 # 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 -2.676241 -1.122621 -0.110679 2 6 0 -1.490384 -1.403968 0.570917 3 6 0 -0.515533 -0.406675 0.712659 4 6 0 -0.742194 0.875962 0.170824 5 6 0 -1.947431 1.158429 -0.481129 6 6 0 -2.909851 0.156905 -0.627958 7 1 0 -3.420931 -1.906126 -0.246515 8 1 0 -1.312867 -2.401629 0.967465 9 1 0 -2.125968 2.149633 -0.895395 10 1 0 -3.837132 0.367848 -1.157421 11 8 0 1.601723 1.321982 -0.281096 12 16 0 2.022819 -0.289454 -0.043950 13 8 0 1.675615 -1.165976 -1.155740 14 6 0 0.371857 1.875807 0.221175 15 1 0 0.206116 2.753076 -0.435563 16 1 0 0.575938 2.225748 1.252381 17 6 0 0.818573 -0.686981 1.300365 18 1 0 1.034283 -0.066583 2.186130 19 1 0 0.942667 -1.735962 1.616336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396419 0.000000 3 C 2.420563 1.401791 0.000000 4 C 2.795375 2.432683 1.410716 0.000000 5 C 2.423137 2.807414 2.434135 1.399080 0.000000 6 C 1.399764 2.426626 2.801363 2.419469 1.396733 7 H 1.089447 2.155776 3.407302 3.884562 3.408482 8 H 2.158018 1.088158 2.163448 3.420951 3.895524 9 H 3.409726 3.896424 3.422579 2.161918 1.089025 10 H 2.159823 3.410823 3.889744 3.406032 2.157165 11 O 4.930122 4.209258 2.908363 2.428397 3.558546 12 S 4.772818 3.736683 2.651307 3.008259 4.248573 13 O 4.475789 3.614075 2.978017 3.431484 4.357112 14 C 4.288543 3.787767 2.497747 1.497776 2.527242 15 H 4.840926 4.601318 3.438491 2.188733 2.680063 16 H 4.862734 4.231893 2.900390 2.174663 3.242162 17 C 3.794016 2.525361 1.484523 2.480856 3.772272 18 H 4.489826 3.281989 2.165343 2.847054 4.183962 19 H 4.056508 2.668868 2.170249 3.427887 4.596686 6 7 8 9 10 6 C 0.000000 7 H 2.159352 0.000000 8 H 3.412012 2.482580 0.000000 9 H 2.157999 4.306641 4.984512 0.000000 10 H 1.088429 2.484739 4.307790 2.484250 0.000000 11 O 4.672474 5.970672 4.890707 3.867563 5.591016 12 S 4.987137 5.682348 4.075665 4.887386 6.000908 13 O 4.801570 5.229656 3.868574 5.051047 5.722150 14 C 3.800691 5.376522 4.657434 2.749697 4.678680 15 H 4.060341 5.907569 5.553987 2.452387 4.749552 16 H 4.468390 5.940878 5.006134 3.452395 5.360422 17 C 4.281556 4.674671 2.755699 4.640912 5.369261 18 H 4.850281 5.399131 3.527988 4.939088 5.924420 19 H 4.843727 4.747647 2.439586 5.551861 5.913224 11 12 13 14 15 11 O 0.000000 12 S 1.682346 0.000000 13 O 2.638256 1.457710 0.000000 14 C 1.439294 2.735749 3.584428 0.000000 15 H 2.004896 3.565215 4.247005 1.108321 0.000000 16 H 2.054405 3.178078 4.302572 1.107923 1.806653 17 C 2.674000 1.848085 2.645073 2.816396 3.901607 18 H 2.887439 2.449516 3.576040 2.841256 3.938224 19 H 3.658636 2.452684 2.923440 3.913716 4.990416 16 17 18 19 16 H 0.000000 17 C 2.923212 0.000000 18 H 2.517290 1.102725 0.000000 19 H 3.995260 1.102541 1.766320 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715358 0.8362898 0.6930050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0480178046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748102476130E-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 -0.000972828 0.000189382 0.001087427 2 6 -0.000530602 -0.000033601 0.000165206 3 6 -0.000103506 -0.000376221 -0.000718518 4 6 0.000150221 -0.000486967 -0.001113766 5 6 -0.000177923 -0.000384313 -0.000529007 6 6 -0.000767890 0.000116898 0.000759484 7 1 -0.000101121 0.000061786 0.000180563 8 1 -0.000051078 0.000003700 0.000030924 9 1 -0.000002568 -0.000047920 -0.000075298 10 1 -0.000077517 0.000032078 0.000136096 11 8 0.001253343 0.000239123 0.001704961 12 16 0.001182737 -0.000168686 0.001133928 13 8 0.000608060 0.001694485 -0.000738696 14 6 -0.000009595 -0.000181358 -0.001161235 15 1 0.000046244 -0.000133210 -0.000168742 16 1 -0.000133441 0.000063508 -0.000188468 17 6 -0.000225472 -0.000480049 -0.000431559 18 1 -0.000058909 -0.000063029 -0.000018403 19 1 -0.000028153 -0.000045606 -0.000054896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704961 RMS 0.000582939 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 = 0.015761356 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.69641 # 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 -2.685754 -1.120634 -0.100101 2 6 0 -1.495596 -1.404367 0.572958 3 6 0 -0.516387 -0.410063 0.705878 4 6 0 -0.740793 0.871244 0.160172 5 6 0 -1.948818 1.155111 -0.486277 6 6 0 -2.917412 0.157774 -0.620843 7 1 0 -3.435256 -1.901143 -0.226219 8 1 0 -1.319144 -2.401360 0.971670 9 1 0 -2.125853 2.145018 -0.904350 10 1 0 -3.848088 0.371189 -1.143303 11 8 0 1.611294 1.323363 -0.268758 12 16 0 2.027116 -0.289902 -0.039885 13 8 0 1.680449 -1.154167 -1.161483 14 6 0 0.371004 1.873938 0.209956 15 1 0 0.208629 2.743034 -0.458625 16 1 0 0.560951 2.236385 1.239785 17 6 0 0.816409 -0.691838 1.295994 18 1 0 1.027908 -0.073733 2.184618 19 1 0 0.939300 -1.741679 1.609763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420882 1.401841 0.000000 4 C 2.796104 2.432802 1.410638 0.000000 5 C 2.423061 2.806834 2.433693 1.399214 0.000000 6 C 1.399702 2.426316 2.801348 2.420061 1.396769 7 H 1.089428 2.155865 3.407627 3.885300 3.408492 8 H 2.157910 1.088164 2.163407 3.420958 3.894943 9 H 3.409515 3.895870 3.422229 2.161966 1.089056 10 H 2.159820 3.410626 3.889737 3.406521 2.157184 11 O 4.946331 4.219213 2.912337 2.433250 3.570718 12 S 4.785905 3.745278 2.653302 3.008256 4.253867 13 O 4.493483 3.627416 2.977721 3.422203 4.354337 14 C 4.290381 3.789888 2.500013 1.497988 2.526465 15 H 4.840860 4.601031 3.438566 2.188129 2.678963 16 H 4.858597 4.234279 2.906785 2.173410 3.232241 17 C 3.794482 2.525043 1.484580 2.481571 3.772822 18 H 4.484109 3.276600 2.164402 2.849503 4.183854 19 H 4.055904 2.667858 2.170078 3.428031 4.596304 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.411704 2.482556 0.000000 9 H 2.157795 4.306485 4.983953 0.000000 10 H 1.088424 2.484947 4.307632 2.483881 0.000000 11 O 4.689536 5.988900 4.898948 3.878836 5.610376 12 S 4.998629 5.698099 4.083988 4.891144 6.014366 13 O 4.811841 5.253868 3.886308 5.043677 5.735134 14 C 3.801201 5.378578 4.659934 2.747627 4.678707 15 H 4.059805 5.907647 5.553794 2.450735 4.748830 16 H 4.458876 5.936158 5.011519 3.438689 5.347681 17 C 4.282234 4.675062 2.754676 4.641785 5.370076 18 H 4.846624 5.391790 3.521043 4.940728 5.920164 19 H 4.843321 4.746894 2.437810 5.551788 5.912924 11 12 13 14 15 11 O 0.000000 12 S 1.681640 0.000000 13 O 2.634368 1.457777 0.000000 14 C 1.438965 2.736299 3.572802 0.000000 15 H 2.004741 3.561031 4.224741 1.108464 0.000000 16 H 2.052445 3.188937 4.302929 1.108150 1.807048 17 C 2.672325 1.847143 2.645658 2.821537 3.904667 18 H 2.882927 2.448175 3.576246 2.850305 3.948687 19 H 3.657171 2.452008 2.928187 3.918560 4.992471 16 17 18 19 16 H 0.000000 17 C 2.939882 0.000000 18 H 2.539174 1.102923 0.000000 19 H 4.013106 1.102597 1.766452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784236 0.8330785 0.6907791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9584516628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000576 -0.000109 -0.000154 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751170931629E-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 -0.000883282 0.000194175 0.001007599 2 6 -0.000509401 -0.000000869 0.000208834 3 6 -0.000111743 -0.000336733 -0.000627915 4 6 0.000123208 -0.000437879 -0.000983875 5 6 -0.000160949 -0.000352239 -0.000492672 6 6 -0.000667433 0.000109965 0.000653725 7 1 -0.000088984 0.000061392 0.000166421 8 1 -0.000050261 0.000007802 0.000036606 9 1 -0.000001634 -0.000045169 -0.000070394 10 1 -0.000065741 0.000028827 0.000115324 11 8 0.001058345 0.000224939 0.001623855 12 16 0.001047503 -0.000128466 0.000925920 13 8 0.000676528 0.001482703 -0.000678201 14 6 -0.000014415 -0.000159728 -0.001046260 15 1 0.000046543 -0.000130546 -0.000148220 16 1 -0.000122442 0.000055473 -0.000184721 17 6 -0.000200972 -0.000466112 -0.000429707 18 1 -0.000049610 -0.000063142 -0.000018952 19 1 -0.000025259 -0.000044390 -0.000057367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623855 RMS 0.000525511 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 = 0.018032384 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.96207 # 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 -2.695269 -1.118413 -0.089314 2 6 0 -1.501117 -1.404497 0.575595 3 6 0 -0.517376 -0.413388 0.699358 4 6 0 -0.739538 0.866555 0.149791 5 6 0 -1.950149 1.151783 -0.491542 6 6 0 -2.924702 0.158687 -0.614102 7 1 0 -3.449545 -1.895813 -0.205631 8 1 0 -1.325966 -2.400680 0.976916 9 1 0 -2.125583 2.140327 -0.913577 10 1 0 -3.858420 0.374461 -1.130114 11 8 0 1.620352 1.324741 -0.255939 12 16 0 2.031324 -0.290246 -0.036179 13 8 0 1.686214 -1.142735 -1.167294 14 6 0 0.369999 1.872077 0.198796 15 1 0 0.211269 2.732646 -0.481807 16 1 0 0.545763 2.247288 1.226809 17 6 0 0.814288 -0.697038 1.291246 18 1 0 1.021977 -0.081653 2.182902 19 1 0 0.935955 -1.747898 1.602276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421215 1.401913 0.000000 4 C 2.796812 2.432897 1.410544 0.000000 5 C 2.422969 2.806239 2.433278 1.399372 0.000000 6 C 1.399653 2.426009 2.801368 2.420651 1.396786 7 H 1.089409 2.155940 3.407962 3.886019 3.408485 8 H 2.157787 1.088171 2.163374 3.420944 3.894350 9 H 3.409302 3.895301 3.421892 2.162028 1.089087 10 H 2.159828 3.410427 3.889762 3.407013 2.157197 11 O 4.961991 4.228919 2.916087 2.437956 3.582444 12 S 4.798892 3.754192 2.655569 3.008396 4.258982 13 O 4.512209 3.642151 2.978615 3.414123 4.352539 14 C 4.292075 3.791963 2.502268 1.498181 2.525565 15 H 4.840730 4.600686 3.438547 2.187520 2.677863 16 H 4.854319 4.236665 2.913360 2.172185 3.222180 17 C 3.794798 2.524630 1.484627 2.482361 3.773405 18 H 4.478366 3.270987 2.163460 2.852293 4.184203 19 H 4.055061 2.666705 2.169873 3.428171 4.595848 6 7 8 9 10 6 C 0.000000 7 H 2.159463 0.000000 8 H 3.411400 2.482517 0.000000 9 H 2.157585 4.306331 4.983382 0.000000 10 H 1.088419 2.485154 4.307470 2.483525 0.000000 11 O 4.705898 6.006526 4.907085 3.889691 5.628868 12 S 5.009763 5.713710 4.092883 4.894628 6.027239 13 O 4.822890 5.279009 3.905546 5.037129 5.748585 14 C 3.801521 5.380471 4.662426 2.745407 4.678502 15 H 4.059197 5.907661 5.553557 2.449111 4.748021 16 H 4.449195 5.931244 5.016914 3.424731 5.334735 17 C 4.282833 4.675251 2.753523 4.642707 5.370782 18 H 4.843271 5.384309 3.513563 4.942926 5.916282 19 H 4.842734 4.745842 2.435875 5.551651 5.912393 11 12 13 14 15 11 O 0.000000 12 S 1.680885 0.000000 13 O 2.631225 1.457828 0.000000 14 C 1.438661 2.736943 3.561982 0.000000 15 H 2.004677 3.556552 4.202848 1.108600 0.000000 16 H 2.050458 3.200173 4.304023 1.108371 1.807437 17 C 2.670414 1.846270 2.646379 2.826869 3.907695 18 H 2.878184 2.446755 3.576440 2.859863 3.959571 19 H 3.655472 2.451350 2.932513 3.923555 4.994382 16 17 18 19 16 H 0.000000 17 C 2.957247 0.000000 18 H 2.562199 1.103124 0.000000 19 H 4.031716 1.102656 1.766606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8850879 0.8298455 0.6885438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8635384673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753950353970E-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 -0.000798271 0.000196377 0.000926743 2 6 -0.000483035 0.000023717 0.000236778 3 6 -0.000116010 -0.000303837 -0.000546292 4 6 0.000102359 -0.000394866 -0.000864589 5 6 -0.000143335 -0.000322128 -0.000454492 6 6 -0.000577293 0.000104363 0.000561369 7 1 -0.000077680 0.000060717 0.000152292 8 1 -0.000048622 0.000010976 0.000039873 9 1 -0.000000595 -0.000042476 -0.000065155 10 1 -0.000055521 0.000026115 0.000097355 11 8 0.000880592 0.000207813 0.001516792 12 16 0.000928159 -0.000092400 0.000763975 13 8 0.000710029 0.001305943 -0.000616784 14 6 -0.000013910 -0.000142935 -0.000942173 15 1 0.000046437 -0.000127349 -0.000128824 16 1 -0.000110735 0.000047268 -0.000180289 17 6 -0.000178168 -0.000451224 -0.000418867 18 1 -0.000041912 -0.000063302 -0.000018852 19 1 -0.000022488 -0.000042771 -0.000058860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516792 RMS 0.000473234 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 = 0.020460159 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.22774 # 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 -2.704763 -1.115960 -0.078366 2 6 0 -1.506906 -1.404385 0.578761 3 6 0 -0.518482 -0.416679 0.693098 4 6 0 -0.738401 0.861878 0.139696 5 6 0 -1.951406 1.148448 -0.496888 6 6 0 -2.931723 0.159658 -0.607711 7 1 0 -3.463768 -1.890135 -0.184844 8 1 0 -1.333271 -2.399635 0.983069 9 1 0 -2.125133 2.135571 -0.923018 10 1 0 -3.868162 0.377700 -1.117796 11 8 0 1.628861 1.326089 -0.242818 12 16 0 2.035454 -0.290482 -0.032750 13 8 0 1.692780 -1.131579 -1.173148 14 6 0 0.368885 1.870192 0.187672 15 1 0 0.214037 2.721903 -0.505074 16 1 0 0.530508 2.258387 1.213414 17 6 0 0.812214 -0.702589 1.286176 18 1 0 1.016439 -0.090386 2.181068 19 1 0 0.932645 -1.754632 1.593897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421565 1.402004 0.000000 4 C 2.797494 2.432966 1.410435 0.000000 5 C 2.422861 2.805630 2.432891 1.399550 0.000000 6 C 1.399614 2.425706 2.801428 2.421237 1.396785 7 H 1.089391 2.156005 3.408308 3.886711 3.408460 8 H 2.157650 1.088180 2.163349 3.420908 3.893746 9 H 3.409085 3.894719 3.421570 2.162101 1.089118 10 H 2.159845 3.410229 3.889824 3.407508 2.157205 11 O 4.977042 4.238338 2.919634 2.442486 3.593664 12 S 4.811772 3.763381 2.658076 3.008645 4.263918 13 O 4.531796 3.658086 2.980543 3.407062 4.351545 14 C 4.293622 3.793994 2.504527 1.498359 2.524536 15 H 4.840523 4.600282 3.438444 2.186906 2.676745 16 H 4.849938 4.239073 2.920118 2.171000 3.212008 17 C 3.794994 2.524137 1.484668 2.483220 3.774023 18 H 4.472604 3.265156 2.162522 2.855428 4.185004 19 H 4.054023 2.665442 2.169638 3.428297 4.595324 6 7 8 9 10 6 C 0.000000 7 H 2.159524 0.000000 8 H 3.411101 2.482464 0.000000 9 H 2.157368 4.306176 4.982801 0.000000 10 H 1.088415 2.485359 4.307307 2.483183 0.000000 11 O 4.721508 6.023481 4.915083 3.900052 5.646441 12 S 5.020563 5.729176 4.102283 4.897836 6.039575 13 O 4.834567 5.304916 3.926095 5.031232 5.762383 14 C 3.801653 5.382198 4.664913 2.743024 4.678070 15 H 4.058501 5.907596 5.553277 2.447484 4.747111 16 H 4.439392 5.926180 5.022340 3.410551 5.321637 17 C 4.283379 4.675274 2.752262 4.643673 5.371408 18 H 4.840226 5.376698 3.505562 4.945676 5.912777 19 H 4.841996 4.744547 2.433827 5.551446 5.911672 11 12 13 14 15 11 O 0.000000 12 S 1.680103 0.000000 13 O 2.628636 1.457867 0.000000 14 C 1.438371 2.737618 3.551782 0.000000 15 H 2.004696 3.551776 4.181187 1.108732 0.000000 16 H 2.048456 3.211623 4.305627 1.108587 1.807817 17 C 2.668383 1.845457 2.647206 2.832394 3.910695 18 H 2.873445 2.445285 3.576630 2.869986 3.970916 19 H 3.653639 2.450694 2.936416 3.928695 4.996143 16 17 18 19 16 H 0.000000 17 C 2.975237 0.000000 18 H 2.586352 1.103328 0.000000 19 H 4.051025 1.102720 1.766778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915604 0.8266080 0.6863137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7647903427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756461316072E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000717304 0.000195649 0.000845558 2 6 -0.000451860 0.000041662 0.000251195 3 6 -0.000117063 -0.000275450 -0.000473217 4 6 0.000085781 -0.000355925 -0.000755952 5 6 -0.000126623 -0.000293515 -0.000414801 6 6 -0.000497112 0.000099188 0.000481576 7 1 -0.000067081 0.000059621 0.000138279 8 1 -0.000046206 0.000013344 0.000041100 9 1 0.000000296 -0.000039806 -0.000059629 10 1 -0.000046678 0.000023765 0.000082020 11 8 0.000721590 0.000189167 0.001395025 12 16 0.000821104 -0.000062991 0.000636970 13 8 0.000716393 0.001156309 -0.000555630 14 6 -0.000009775 -0.000129227 -0.000847811 15 1 0.000046065 -0.000123808 -0.000110621 16 1 -0.000098852 0.000039148 -0.000175398 17 6 -0.000157233 -0.000433537 -0.000400952 18 1 -0.000035527 -0.000063067 -0.000018454 19 1 -0.000019915 -0.000040528 -0.000059259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395025 RMS 0.000425133 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 = 0.023111824 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 8.49342 # 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 -2.714212 -1.113286 -0.067306 2 6 0 -1.512915 -1.404059 0.582382 3 6 0 -0.519689 -0.419954 0.687091 4 6 0 -0.737364 0.857201 0.129890 5 6 0 -1.952584 1.145114 -0.502275 6 6 0 -2.938488 0.160696 -0.601635 7 1 0 -3.477890 -1.884123 -0.163946 8 1 0 -1.340984 -2.398269 0.989991 9 1 0 -2.124509 2.130764 -0.932604 10 1 0 -3.877360 0.380932 -1.106268 11 8 0 1.636815 1.327384 -0.229522 12 16 0 2.039515 -0.290617 -0.029530 13 8 0 1.700031 -1.120611 -1.179021 14 6 0 0.367697 1.868261 0.176547 15 1 0 0.216941 2.710788 -0.528427 16 1 0 0.515283 2.269645 1.199555 17 6 0 0.810186 -0.708485 1.280829 18 1 0 1.011242 -0.099935 2.179175 19 1 0 0.929376 -1.761869 1.584673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.421931 1.402113 0.000000 4 C 2.798148 2.433008 1.410313 0.000000 5 C 2.422735 2.805008 2.432532 1.399744 0.000000 6 C 1.399584 2.425410 2.801528 2.421817 1.396768 7 H 1.089373 2.156061 3.408666 3.887375 3.408416 8 H 2.157502 1.088190 2.163331 3.420850 3.893131 9 H 3.408864 3.894125 3.421260 2.162181 1.089150 10 H 2.159871 3.410035 3.889924 3.408004 2.157208 11 O 4.991454 4.247442 2.922991 2.446829 3.604358 12 S 4.824534 3.772790 2.660790 3.008980 4.268684 13 O 4.552087 3.675038 2.983362 3.400865 4.351216 14 C 4.295026 3.795982 2.506799 1.498526 2.523380 15 H 4.840230 4.599811 3.438263 2.186290 2.675604 16 H 4.845492 4.241531 2.927069 2.169863 3.201743 17 C 3.795090 2.523578 1.484703 2.484139 3.774677 18 H 4.466829 3.259118 2.161592 2.858899 4.186237 19 H 4.052829 2.664094 2.169373 3.428403 4.594735 6 7 8 9 10 6 C 0.000000 7 H 2.159585 0.000000 8 H 3.410805 2.482395 0.000000 9 H 2.157145 4.306018 4.982211 0.000000 10 H 1.088411 2.485563 4.307141 2.482853 0.000000 11 O 4.736352 6.039725 4.922904 3.909898 5.663089 12 S 5.031055 5.744484 4.112103 4.900789 6.051426 13 O 4.846750 5.331435 3.947757 5.025860 5.776436 14 C 3.801606 5.383759 4.667393 2.740477 4.677421 15 H 4.057716 5.907438 5.552943 2.445848 4.746096 16 H 4.429502 5.921009 5.027828 3.396158 5.308424 17 C 4.283889 4.675158 2.750906 4.644681 5.371978 18 H 4.837479 5.368971 3.497065 4.948951 5.909636 19 H 4.841133 4.743059 2.431703 5.551170 5.910792 11 12 13 14 15 11 O 0.000000 12 S 1.679313 0.000000 13 O 2.626447 1.457899 0.000000 14 C 1.438089 2.738284 3.542038 0.000000 15 H 2.004793 3.546704 4.159621 1.108859 0.000000 16 H 2.046448 3.223178 4.307561 1.108799 1.808186 17 C 2.666315 1.844696 2.648119 2.838108 3.913665 18 H 2.868867 2.443784 3.576826 2.880705 3.982736 19 H 3.651747 2.450029 2.939919 3.933973 4.997741 16 17 18 19 16 H 0.000000 17 C 2.993799 0.000000 18 H 2.611616 1.103531 0.000000 19 H 4.070982 1.102789 1.766963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978706 0.8233802 0.6840989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6634635040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758721481869E-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 -0.000639930 0.000191667 0.000764939 2 6 -0.000416814 0.000054127 0.000254104 3 6 -0.000115356 -0.000249817 -0.000408269 4 6 0.000072347 -0.000319830 -0.000657575 5 6 -0.000111993 -0.000266144 -0.000374097 6 6 -0.000426172 0.000094171 0.000413165 7 1 -0.000057120 0.000058019 0.000124491 8 1 -0.000043099 0.000015003 0.000040648 9 1 0.000000891 -0.000037122 -0.000053872 10 1 -0.000039045 0.000021654 0.000069082 11 8 0.000581507 0.000170325 0.001267538 12 16 0.000723871 -0.000040843 0.000535780 13 8 0.000701710 0.001026943 -0.000495328 14 6 -0.000003276 -0.000117194 -0.000762270 15 1 0.000045565 -0.000120176 -0.000093586 16 1 -0.000087184 0.000031274 -0.000170384 17 6 -0.000138125 -0.000412253 -0.000377785 18 1 -0.000030206 -0.000062203 -0.000017986 19 1 -0.000017571 -0.000037602 -0.000058595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267538 RMS 0.000380557 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 = 0.026108396 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.75911 # 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 -2.723587 -1.110407 -0.056182 2 6 0 -1.519092 -1.403544 0.586381 3 6 0 -0.520980 -0.423221 0.681320 4 6 0 -0.736412 0.852524 0.120368 5 6 0 -1.953694 1.141788 -0.507659 6 6 0 -2.945019 0.161805 -0.595831 7 1 0 -3.491870 -1.877801 -0.143022 8 1 0 -1.349015 -2.396623 0.997537 9 1 0 -2.123738 2.125926 -0.942258 10 1 0 -3.886072 0.384178 -1.095429 11 8 0 1.644223 1.328610 -0.216134 12 16 0 2.043513 -0.290664 -0.026463 13 8 0 1.707858 -1.109766 -1.184891 14 6 0 0.366466 1.866271 0.165379 15 1 0 0.219997 2.699270 -0.551912 16 1 0 0.500146 2.281062 1.185169 17 6 0 0.808203 -0.714706 1.275249 18 1 0 1.006344 -0.110272 2.177262 19 1 0 0.926147 -1.769576 1.574665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396290 0.000000 3 C 2.422314 1.402238 0.000000 4 C 2.798773 2.433023 1.410179 0.000000 5 C 2.422591 2.804375 2.432199 1.399952 0.000000 6 C 1.399562 2.425120 2.801665 2.422390 1.396734 7 H 1.089355 2.156109 3.409036 3.888007 3.408353 8 H 2.157342 1.088201 2.163320 3.420770 3.892506 9 H 3.408636 3.893520 3.420963 2.162267 1.089183 10 H 2.159906 3.409844 3.890061 3.408499 2.157205 11 O 5.005213 4.256202 2.926165 2.450983 3.614540 12 S 4.837158 3.782358 2.663673 3.009389 4.273304 13 O 4.572930 3.692819 2.986940 3.395401 4.351448 14 C 4.296292 3.797929 2.509090 1.498682 2.522101 15 H 4.839842 4.599264 3.438002 2.185669 2.674442 16 H 4.841019 4.244077 2.934231 2.168778 3.191385 17 C 3.795106 2.522962 1.484737 2.485115 3.775368 18 H 4.461046 3.252888 2.160671 2.862689 4.187873 19 H 4.051508 2.662682 2.169081 3.428482 4.594082 6 7 8 9 10 6 C 0.000000 7 H 2.159647 0.000000 8 H 3.410513 2.482313 0.000000 9 H 2.156916 4.305856 4.981612 0.000000 10 H 1.088407 2.485765 4.306974 2.482533 0.000000 11 O 4.750447 6.055236 4.930501 3.919248 5.678845 12 S 5.041265 5.759606 4.122243 4.903526 6.062844 13 O 4.859336 5.358409 3.970324 5.020927 5.790676 14 C 3.801391 5.385160 4.669864 2.737772 4.676571 15 H 4.056844 5.907177 5.552542 2.444215 4.744983 16 H 4.419544 5.915778 5.033422 3.381536 5.295111 17 C 4.284376 4.674924 2.749466 4.645730 5.372511 18 H 4.835011 5.361139 3.488104 4.952717 5.906837 19 H 4.840165 4.741417 2.429532 5.550823 5.909781 11 12 13 14 15 11 O 0.000000 12 S 1.678527 0.000000 13 O 2.624541 1.457925 0.000000 14 C 1.437810 2.738916 3.532614 0.000000 15 H 2.004963 3.541329 4.138013 1.108984 0.000000 16 H 2.044439 3.234781 4.309694 1.109006 1.808544 17 C 2.664262 1.843979 2.649102 2.844009 3.916597 18 H 2.864544 2.442266 3.577035 2.892031 3.995029 19 H 3.649842 2.449347 2.943055 3.939380 4.999156 16 17 18 19 16 H 0.000000 17 C 3.012911 0.000000 18 H 2.637984 1.103734 0.000000 19 H 4.091558 1.102865 1.767157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040445 0.8201747 0.6819064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5606024487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000221 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760746611160E-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 -0.000566059 0.000184502 0.000685648 2 6 -0.000378766 0.000062098 0.000247535 3 6 -0.000111332 -0.000225967 -0.000350919 4 6 0.000061221 -0.000285689 -0.000568961 5 6 -0.000099802 -0.000239812 -0.000332880 6 6 -0.000363700 0.000089055 0.000354876 7 1 -0.000047777 0.000055874 0.000111039 8 1 -0.000039427 0.000016031 0.000038855 9 1 0.000001131 -0.000034389 -0.000047965 10 1 -0.000032468 0.000019710 0.000058273 11 8 0.000459447 0.000152379 0.001140933 12 16 0.000634819 -0.000025458 0.000453405 13 8 0.000670760 0.000912495 -0.000436291 14 6 0.000004768 -0.000105825 -0.000684831 15 1 0.000045072 -0.000116748 -0.000077599 16 1 -0.000075990 0.000023709 -0.000165639 17 6 -0.000120695 -0.000387299 -0.000350934 18 1 -0.000025746 -0.000060626 -0.000017577 19 1 -0.000015455 -0.000034039 -0.000056970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140933 RMS 0.000339078 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 = 0.029628736 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.02481 # 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 -2.732859 -1.107345 -0.045038 2 6 0 -1.525381 -1.402865 0.590676 3 6 0 -0.522337 -0.426480 0.675764 4 6 0 -0.735536 0.847851 0.111119 5 6 0 -1.954756 1.138483 -0.512994 6 6 0 -2.951337 0.162988 -0.590247 7 1 0 -3.505659 -1.871210 -0.122157 8 1 0 -1.357270 -2.394740 1.005562 9 1 0 -2.122867 2.121080 -0.951894 10 1 0 -3.894361 0.387452 -1.085166 11 8 0 1.651113 1.329754 -0.202695 12 16 0 2.047449 -0.290638 -0.023509 13 8 0 1.716159 -1.098999 -1.190734 14 6 0 0.365214 1.864217 0.154109 15 1 0 0.223231 2.687303 -0.575612 16 1 0 0.485128 2.292676 1.170175 17 6 0 0.806264 -0.721222 1.269471 18 1 0 1.001707 -0.121348 2.175353 19 1 0 0.922954 -1.777707 1.563945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396234 0.000000 3 C 2.422714 1.402378 0.000000 4 C 2.799371 2.433013 1.410034 0.000000 5 C 2.422431 2.803730 2.431888 1.400172 0.000000 6 C 1.399547 2.424835 2.801838 2.422958 1.396686 7 H 1.089338 2.156150 3.409419 3.888611 3.408270 8 H 2.157172 1.088213 2.163315 3.420669 3.891872 9 H 3.408402 3.892904 3.420676 2.162359 1.089216 10 H 2.159947 3.409655 3.890232 3.408994 2.157197 11 O 5.018319 4.264594 2.929152 2.454955 3.624247 12 S 4.849620 3.792016 2.666689 3.009864 4.277806 13 O 4.594176 3.711245 2.991147 3.390554 4.352158 14 C 4.297429 3.799837 2.511406 1.498832 2.520709 15 H 4.839352 4.598624 3.437652 2.185044 2.673273 16 H 4.836561 4.246762 2.941638 2.167750 3.180920 17 C 3.795051 2.522294 1.484769 2.486144 3.776098 18 H 4.455257 3.246484 2.159765 2.866779 4.189876 19 H 4.050084 2.661222 2.168767 3.428534 4.593371 6 7 8 9 10 6 C 0.000000 7 H 2.159709 0.000000 8 H 3.410224 2.482219 0.000000 9 H 2.156682 4.305689 4.981004 0.000000 10 H 1.088404 2.485966 4.306805 2.482221 0.000000 11 O 4.763831 6.070005 4.937825 3.928158 5.693767 12 S 5.051220 5.774508 4.132595 4.906100 6.073881 13 O 4.872239 5.385681 3.993574 5.016381 5.805051 14 C 3.801020 5.386408 4.672327 2.734916 4.675534 15 H 4.055892 5.906799 5.552049 2.442615 4.743788 16 H 4.409529 5.910537 5.039186 3.366639 5.281701 17 C 4.284850 4.674589 2.747943 4.646821 5.373020 18 H 4.832799 5.353216 3.478721 4.956926 5.904350 19 H 4.839108 4.739652 2.427333 5.550407 5.908657 11 12 13 14 15 11 O 0.000000 12 S 1.677755 0.000000 13 O 2.622841 1.457949 0.000000 14 C 1.437532 2.739500 3.523394 0.000000 15 H 2.005206 3.535635 4.116223 1.109108 0.000000 16 H 2.042427 3.246419 4.311935 1.109210 1.808892 17 C 2.662245 1.843296 2.650138 2.850097 3.919477 18 H 2.860514 2.440744 3.577260 2.903966 4.007786 19 H 3.647952 2.448647 2.945858 3.944911 5.000363 16 17 18 19 16 H 0.000000 17 C 3.032584 0.000000 18 H 2.665473 1.103934 0.000000 19 H 4.112756 1.102947 1.767356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101045 0.8170035 0.6797409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4571009192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000527 -0.000158 -0.000236 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762551253442E-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 -0.000495751 0.000174384 0.000608456 2 6 -0.000338745 0.000066361 0.000233435 3 6 -0.000105379 -0.000203334 -0.000300547 4 6 0.000051906 -0.000253013 -0.000489468 5 6 -0.000089998 -0.000214437 -0.000291735 6 6 -0.000308841 0.000083791 0.000305402 7 1 -0.000039066 0.000053189 0.000098036 8 1 -0.000035337 0.000016489 0.000036041 9 1 0.000001028 -0.000031587 -0.000042007 10 1 -0.000026798 0.000017894 0.000049313 11 8 0.000353796 0.000136119 0.001019606 12 16 0.000552908 -0.000015805 0.000384791 13 8 0.000627402 0.000809229 -0.000378986 14 6 0.000013886 -0.000094485 -0.000614852 15 1 0.000044713 -0.000113828 -0.000062453 16 1 -0.000065406 0.000016411 -0.000161566 17 6 -0.000104788 -0.000359084 -0.000321665 18 1 -0.000021985 -0.000058344 -0.000017280 19 1 -0.000013545 -0.000029950 -0.000054518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019606 RMS 0.000300430 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 = 0.033944575 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.29051 # 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 -2.741996 -1.104129 -0.033921 2 6 0 -1.531722 -1.402046 0.595184 3 6 0 -0.523739 -0.429725 0.670397 4 6 0 -0.734727 0.843189 0.102127 5 6 0 -1.955796 1.135215 -0.518228 6 6 0 -2.957468 0.164247 -0.584829 7 1 0 -3.519203 -1.864397 -0.101440 8 1 0 -1.365646 -2.392661 1.013916 9 1 0 -2.121953 2.116255 -0.961415 10 1 0 -3.902291 0.390764 -1.075356 11 8 0 1.657519 1.330811 -0.189208 12 16 0 2.051322 -0.290556 -0.020633 13 8 0 1.724831 -1.088282 -1.196525 14 6 0 0.363961 1.862098 0.142668 15 1 0 0.226675 2.674817 -0.599650 16 1 0 0.470236 2.304560 1.154461 17 6 0 0.804368 -0.728001 1.263526 18 1 0 0.997297 -0.133100 2.173461 19 1 0 0.919794 -1.786209 1.552589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396170 0.000000 3 C 2.423128 1.402532 0.000000 4 C 2.799944 2.432979 1.409879 0.000000 5 C 2.422256 2.803073 2.431596 1.400404 0.000000 6 C 1.399537 2.424553 2.802041 2.423520 1.396625 7 H 1.089320 2.156185 3.409813 3.889186 3.408170 8 H 2.156993 1.088226 2.163315 3.420548 3.891228 9 H 3.408162 3.892277 3.420397 2.162456 1.089248 10 H 2.159995 3.409468 3.890434 3.409490 2.157184 11 O 5.030782 4.272591 2.931943 2.458757 3.633532 12 S 4.861890 3.801690 2.669800 3.010402 4.282222 13 O 4.615673 3.730121 2.995857 3.386222 4.353279 14 C 4.298447 3.801713 2.513754 1.498977 2.519209 15 H 4.838749 4.597870 3.437197 2.184410 2.672113 16 H 4.832168 4.249654 2.949342 2.166783 3.170314 17 C 3.794936 2.521574 1.484803 2.487228 3.776868 18 H 4.449466 3.239926 2.158874 2.871145 4.192204 19 H 4.048574 2.659724 2.168432 3.428559 4.592605 6 7 8 9 10 6 C 0.000000 7 H 2.159770 0.000000 8 H 3.409936 2.482114 0.000000 9 H 2.156441 4.305514 4.980387 0.000000 10 H 1.088402 2.486166 4.306633 2.481916 0.000000 11 O 4.776556 6.084036 4.944823 3.936703 5.707927 12 S 5.060943 5.789150 4.143043 4.908568 6.084583 13 O 4.885379 5.413082 4.017275 5.012193 5.819516 14 C 3.800505 5.387514 4.674782 2.731916 4.674325 15 H 4.054868 5.906292 5.551434 2.441090 4.742527 16 H 4.399457 5.905346 5.045206 3.351393 5.268178 17 C 4.285316 4.674163 2.746336 4.647958 5.373514 18 H 4.830812 5.345216 3.468957 4.961529 5.902136 19 H 4.837974 4.737786 2.425116 5.549925 5.907437 11 12 13 14 15 11 O 0.000000 12 S 1.677000 0.000000 13 O 2.621302 1.457973 0.000000 14 C 1.437254 2.740032 3.514277 0.000000 15 H 2.005524 3.529594 4.094099 1.109232 0.000000 16 H 2.040411 3.258114 4.314223 1.109411 1.809232 17 C 2.660265 1.842639 2.651209 2.856378 3.922286 18 H 2.856770 2.439223 3.577497 2.916514 4.020996 19 H 3.646081 2.447930 2.948358 3.950566 5.001330 16 17 18 19 16 H 0.000000 17 C 3.052862 0.000000 18 H 2.694131 1.104133 0.000000 19 H 4.134610 1.103034 1.767557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160694 0.8138785 0.6776062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3537671261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764149290747E-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 -0.000429216 0.000161706 0.000534123 2 6 -0.000297843 0.000067571 0.000213694 3 6 -0.000097884 -0.000181664 -0.000256460 4 6 0.000044117 -0.000221574 -0.000418404 5 6 -0.000082227 -0.000190040 -0.000251307 6 6 -0.000260737 0.000078422 0.000263443 7 1 -0.000031027 0.000049998 0.000085592 8 1 -0.000030990 0.000016432 0.000032501 9 1 0.000000641 -0.000028709 -0.000036117 10 1 -0.000021901 0.000016189 0.000041924 11 8 0.000262538 0.000122088 0.000906130 12 16 0.000477517 -0.000010697 0.000326494 13 8 0.000574907 0.000714836 -0.000324024 14 6 0.000023856 -0.000082850 -0.000551707 15 1 0.000044605 -0.000111718 -0.000047854 16 1 -0.000055470 0.000009242 -0.000158556 17 6 -0.000090270 -0.000328317 -0.000290985 18 1 -0.000018800 -0.000055428 -0.000017101 19 1 -0.000011818 -0.000025487 -0.000051387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906130 RMS 0.000264479 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 = 0.039384629 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.55622 # 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 -2.750960 -1.100790 -0.022880 2 6 0 -1.538053 -1.401113 0.599820 3 6 0 -0.525164 -0.432948 0.665194 4 6 0 -0.733978 0.838553 0.093376 5 6 0 -1.956844 1.132002 -0.523307 6 6 0 -2.963436 0.165582 -0.579520 7 1 0 -3.532440 -1.857422 -0.080961 8 1 0 -1.374035 -2.390431 1.022448 9 1 0 -2.121061 2.111486 -0.970718 10 1 0 -3.909924 0.394125 -1.065874 11 8 0 1.663477 1.331773 -0.175651 12 16 0 2.055131 -0.290437 -0.017810 13 8 0 1.733767 -1.077596 -1.202237 14 6 0 0.362728 1.859916 0.130973 15 1 0 0.230377 2.661722 -0.624186 16 1 0 0.455463 2.316818 1.137888 17 6 0 0.802518 -0.735003 1.257448 18 1 0 0.993086 -0.145454 2.171592 19 1 0 0.916660 -1.795022 1.540680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396099 0.000000 3 C 2.423556 1.402698 0.000000 4 C 2.800497 2.432925 1.409714 0.000000 5 C 2.422067 2.802405 2.431318 1.400647 0.000000 6 C 1.399533 2.424272 2.802271 2.424079 1.396551 7 H 1.089301 2.156214 3.410218 3.889738 3.408054 8 H 2.156805 1.088240 2.163320 3.420407 3.890573 9 H 3.407916 3.891637 3.420123 2.162558 1.089281 10 H 2.160048 3.409280 3.890662 3.409987 2.157166 11 O 5.042614 4.280166 2.934520 2.462404 3.642457 12 S 4.873931 3.811305 2.672963 3.010999 4.286584 13 O 4.637262 3.749251 3.000940 3.382308 4.354753 14 C 4.299361 3.803564 2.516142 1.499120 2.517609 15 H 4.838020 4.596974 3.436615 2.183764 2.670983 16 H 4.827895 4.252838 2.957411 2.165882 3.159522 17 C 3.794765 2.520803 1.484837 2.488365 3.777681 18 H 4.443676 3.233236 2.158002 2.875761 4.194813 19 H 4.046988 2.658194 2.168081 3.428558 4.591790 6 7 8 9 10 6 C 0.000000 7 H 2.159832 0.000000 8 H 3.409648 2.482000 0.000000 9 H 2.156194 4.305332 4.979761 0.000000 10 H 1.088399 2.486365 4.306458 2.481615 0.000000 11 O 4.788677 6.097334 4.951436 3.944973 5.721405 12 S 5.070452 5.803481 4.153467 4.910993 6.094994 13 O 4.898671 5.440435 4.041187 5.008348 5.834022 14 C 3.799859 5.388492 4.677234 2.728776 4.672959 15 H 4.053782 5.905637 5.550657 2.439694 4.741221 16 H 4.389325 5.900275 5.051592 3.335694 5.254514 17 C 4.285780 4.673652 2.744640 4.649144 5.374000 18 H 4.829019 5.337154 3.458860 4.966468 5.900156 19 H 4.836771 4.735832 2.422882 5.549385 5.906133 11 12 13 14 15 11 O 0.000000 12 S 1.676268 0.000000 13 O 2.619900 1.457999 0.000000 14 C 1.436976 2.740508 3.505164 0.000000 15 H 2.005922 3.523162 4.071465 1.109358 0.000000 16 H 2.038381 3.269917 4.316514 1.109611 1.809566 17 C 2.658306 1.842000 2.652291 2.862860 3.925002 18 H 2.853275 2.437712 3.577740 2.929673 4.034642 19 H 3.644225 2.447199 2.950586 3.956347 5.002019 16 17 18 19 16 H 0.000000 17 C 3.073818 0.000000 18 H 2.724035 1.104330 0.000000 19 H 4.157183 1.103126 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219544 0.8108123 0.6755058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2513852895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765554417907E-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 -0.000366816 0.000147015 0.000463393 2 6 -0.000257155 0.000066323 0.000190172 3 6 -0.000089254 -0.000160958 -0.000217935 4 6 0.000037670 -0.000191297 -0.000355114 5 6 -0.000075918 -0.000166715 -0.000212284 6 6 -0.000218608 0.000072982 0.000227762 7 1 -0.000023722 0.000046363 0.000073823 8 1 -0.000026558 0.000015919 0.000028517 9 1 0.000000058 -0.000025769 -0.000030418 10 1 -0.000017652 0.000014588 0.000035842 11 8 0.000183507 0.000110628 0.000801722 12 16 0.000408321 -0.000008974 0.000276233 13 8 0.000516214 0.000628153 -0.000272113 14 6 0.000034612 -0.000070833 -0.000494731 15 1 0.000044843 -0.000110705 -0.000033439 16 1 -0.000046149 0.000001985 -0.000156962 17 6 -0.000077054 -0.000295893 -0.000259726 18 1 -0.000016093 -0.000051991 -0.000017015 19 1 -0.000010247 -0.000020821 -0.000047729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801722 RMS 0.000231208 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 = 0.000000065 at pt 43 Maximum DWI gradient std dev = 0.046527711 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.82193 # 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 -2.759711 -1.097366 -0.011966 2 6 0 -1.544312 -1.400093 0.604500 3 6 0 -0.526591 -0.436137 0.660130 4 6 0 -0.733284 0.833956 0.084853 5 6 0 -1.957927 1.128866 -0.528173 6 6 0 -2.969260 0.166994 -0.574266 7 1 0 -3.545307 -1.850351 -0.060819 8 1 0 -1.382331 -2.388097 1.031009 9 1 0 -2.120258 2.106813 -0.979692 10 1 0 -3.917316 0.397545 -1.056597 11 8 0 1.669025 1.332638 -0.161982 12 16 0 2.058870 -0.290299 -0.015019 13 8 0 1.742856 -1.066928 -1.207845 14 6 0 0.361535 1.857675 0.118932 15 1 0 0.234390 2.647901 -0.649403 16 1 0 0.440794 2.329575 1.120284 17 6 0 0.800714 -0.742189 1.251268 18 1 0 0.989049 -0.158326 2.169749 19 1 0 0.913549 -1.804082 1.528306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396020 0.000000 3 C 2.423997 1.402876 0.000000 4 C 2.801033 2.432853 1.409539 0.000000 5 C 2.421866 2.801724 2.431053 1.400901 0.000000 6 C 1.399534 2.423990 2.802522 2.424637 1.396465 7 H 1.089282 2.156239 3.410633 3.890270 3.407921 8 H 2.156608 1.088255 2.163328 3.420248 3.889908 9 H 3.407662 3.890986 3.419851 2.162665 1.089313 10 H 2.160106 3.409090 3.890911 3.410487 2.157144 11 O 5.053824 4.287289 2.936863 2.465908 3.651082 12 S 4.885703 3.820781 2.676136 3.011652 4.290922 13 O 4.658773 3.768431 3.006263 3.378713 4.356520 14 C 4.300184 3.805401 2.518578 1.499263 2.515911 15 H 4.837147 4.595901 3.435878 2.183099 2.669910 16 H 4.823811 4.256419 2.965930 2.165053 3.148488 17 C 3.794541 2.519979 1.484875 2.489560 3.778539 18 H 4.437892 3.226438 2.157150 2.880598 4.197655 19 H 4.045335 2.656634 2.167720 3.428536 4.590933 6 7 8 9 10 6 C 0.000000 7 H 2.159893 0.000000 8 H 3.409360 2.481879 0.000000 9 H 2.155939 4.305142 4.979123 0.000000 10 H 1.088397 2.486564 4.306280 2.481317 0.000000 11 O 4.800249 6.109903 4.957607 3.953058 5.734278 12 S 5.079760 5.817445 4.163748 4.913436 6.105147 13 O 4.912028 5.467549 4.065064 5.004832 5.848513 14 C 3.799094 5.389358 4.679693 2.725498 4.671446 15 H 4.052643 5.904813 5.549671 2.438490 4.739892 16 H 4.379124 5.895405 5.058477 3.319414 5.240675 17 C 4.286245 4.673061 2.742848 4.650385 5.374481 18 H 4.827386 5.329050 3.448485 4.971682 5.898366 19 H 4.835510 4.733800 2.420629 5.548796 5.904756 11 12 13 14 15 11 O 0.000000 12 S 1.675561 0.000000 13 O 2.618626 1.458030 0.000000 14 C 1.436700 2.740928 3.495953 0.000000 15 H 2.006408 3.516275 4.048121 1.109487 0.000000 16 H 2.036331 3.281894 4.318772 1.109810 1.809897 17 C 2.656341 1.841370 2.653361 2.869557 3.927593 18 H 2.849967 2.436216 3.577978 2.943448 4.048708 19 H 3.642366 2.446457 2.952570 3.962262 5.002382 16 17 18 19 16 H 0.000000 17 C 3.095551 0.000000 18 H 2.755288 1.104524 0.000000 19 H 4.180563 1.103222 1.767954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9277712 0.8078187 0.6734443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1507711684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766780588585E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308956 0.000130881 0.000397096 2 6 -0.000217892 0.000063146 0.000164634 3 6 -0.000079853 -0.000141227 -0.000184302 4 6 0.000032511 -0.000162307 -0.000298960 5 6 -0.000070559 -0.000144665 -0.000175434 6 6 -0.000181727 0.000067626 0.000197189 7 1 -0.000017228 0.000042366 0.000062846 8 1 -0.000022211 0.000015016 0.000024358 9 1 -0.000000618 -0.000022800 -0.000025042 10 1 -0.000013947 0.000013089 0.000030820 11 8 0.000114593 0.000101997 0.000706706 12 16 0.000345239 -0.000009591 0.000232576 13 8 0.000454077 0.000548765 -0.000224064 14 6 0.000046123 -0.000058497 -0.000443235 15 1 0.000045504 -0.000111043 -0.000018779 16 1 -0.000037365 -0.000005647 -0.000157095 17 6 -0.000065092 -0.000262809 -0.000228629 18 1 -0.000013786 -0.000048169 -0.000016978 19 1 -0.000008813 -0.000016131 -0.000043707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706706 RMS 0.000200711 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 = 0.056054710 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 10.08764 # 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 -2.768207 -1.093896 -0.001233 2 6 0 -1.550434 -1.399013 0.609143 3 6 0 -0.527996 -0.439278 0.655183 4 6 0 -0.732636 0.829416 0.076548 5 6 0 -1.959072 1.125829 -0.532765 6 6 0 -2.974953 0.168480 -0.569014 7 1 0 -3.557733 -1.843261 -0.041119 8 1 0 -1.390429 -2.385707 1.039454 9 1 0 -2.119605 2.102281 -0.988224 10 1 0 -3.924512 0.401029 -1.047411 11 8 0 1.674198 1.333404 -0.148146 12 16 0 2.062531 -0.290161 -0.012244 13 8 0 1.751978 -1.056268 -1.213327 14 6 0 0.360406 1.855376 0.106442 15 1 0 0.238785 2.633212 -0.675500 16 1 0 0.426219 2.342970 1.101450 17 6 0 0.798962 -0.749515 1.245023 18 1 0 0.985167 -0.171625 2.167936 19 1 0 0.910461 -1.813323 1.515566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395932 0.000000 3 C 2.424449 1.403065 0.000000 4 C 2.801558 2.432765 1.409355 0.000000 5 C 2.421653 2.801029 2.430794 1.401167 0.000000 6 C 1.399540 2.423705 2.802790 2.425195 1.396368 7 H 1.089261 2.156257 3.411058 3.890786 3.407775 8 H 2.156404 1.088271 2.163340 3.420072 3.889230 9 H 3.407401 3.890321 3.419580 2.162778 1.089345 10 H 2.160168 3.408895 3.891178 3.410992 2.157116 11 O 5.064418 4.293931 2.938945 2.469280 3.659463 12 S 4.897157 3.830038 2.679277 3.012357 4.295260 13 O 4.680028 3.787453 3.011692 3.375335 4.358509 14 C 4.300933 3.807239 2.521074 1.499410 2.514121 15 H 4.836111 4.594611 3.434948 2.182411 2.668923 16 H 4.819992 4.260512 2.974994 2.164305 3.137149 17 C 3.794266 2.519098 1.484916 2.490813 3.779444 18 H 4.432121 3.219564 2.156321 2.885625 4.200680 19 H 4.043619 2.655044 2.167352 3.428500 4.590043 6 7 8 9 10 6 C 0.000000 7 H 2.159956 0.000000 8 H 3.409070 2.481752 0.000000 9 H 2.155676 4.304942 4.978475 0.000000 10 H 1.088395 2.486762 4.306098 2.481018 0.000000 11 O 4.811318 6.121745 4.963277 3.961041 5.746612 12 S 5.088869 5.830980 4.173765 4.915951 6.115063 13 O 4.925345 5.494221 4.088661 5.001626 5.862915 14 C 3.798220 5.390130 4.682170 2.722078 4.669799 15 H 4.051463 5.903795 5.548419 2.437558 4.738565 16 H 4.368847 5.890830 5.066009 3.302406 5.226624 17 C 4.286710 4.672391 2.740952 4.651684 5.374961 18 H 4.825880 5.320924 3.437890 4.977108 5.896722 19 H 4.834197 4.731694 2.418346 5.548173 5.903318 11 12 13 14 15 11 O 0.000000 12 S 1.674883 0.000000 13 O 2.617478 1.458068 0.000000 14 C 1.436426 2.741285 3.486536 0.000000 15 H 2.006991 3.508855 4.023838 1.109619 0.000000 16 H 2.034248 3.294118 4.320955 1.110009 1.810228 17 C 2.654338 1.840743 2.654397 2.876483 3.930019 18 H 2.846773 2.434739 3.578202 2.957840 4.063167 19 H 3.640484 2.445710 2.954343 3.968318 5.002359 16 17 18 19 16 H 0.000000 17 C 3.118175 0.000000 18 H 2.788011 1.104716 0.000000 19 H 4.204849 1.103319 1.768146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335272 0.8049130 0.6714280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0528092264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767842409620E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256218 0.000114086 0.000336010 2 6 -0.000181066 0.000058601 0.000138794 3 6 -0.000070118 -0.000122719 -0.000154951 4 6 0.000028546 -0.000134690 -0.000249511 5 6 -0.000065499 -0.000124102 -0.000141494 6 6 -0.000149570 0.000062316 0.000170725 7 1 -0.000011626 0.000038113 0.000052785 8 1 -0.000018113 0.000013809 0.000020268 9 1 -0.000001286 -0.000019852 -0.000020117 10 1 -0.000010704 0.000011688 0.000026639 11 8 0.000053891 0.000096321 0.000620929 12 16 0.000288301 -0.000011638 0.000194503 13 8 0.000391193 0.000476793 -0.000180561 14 6 0.000058341 -0.000045993 -0.000396536 15 1 0.000046627 -0.000112939 -0.000003425 16 1 -0.000029017 -0.000013981 -0.000159196 17 6 -0.000054364 -0.000230099 -0.000198433 18 1 -0.000011818 -0.000044114 -0.000016943 19 1 -0.000007499 -0.000011599 -0.000039486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620929 RMS 0.000173189 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 = 0.068968226 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 10.35335 # 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 -2.776401 -1.090423 0.009261 2 6 0 -1.556360 -1.397902 0.613674 3 6 0 -0.529355 -0.442357 0.650344 4 6 0 -0.732027 0.824951 0.068459 5 6 0 -1.960298 1.122917 -0.537026 6 6 0 -2.980520 0.170039 -0.563725 7 1 0 -3.569646 -1.836232 -0.021974 8 1 0 -1.398230 -2.383310 1.047652 9 1 0 -2.119155 2.097935 -0.996204 10 1 0 -3.931540 0.404580 -1.038225 11 8 0 1.679021 1.334069 -0.134090 12 16 0 2.066104 -0.290039 -0.009472 13 8 0 1.761005 -1.045600 -1.218663 14 6 0 0.359371 1.853016 0.093408 15 1 0 0.243637 2.617498 -0.702665 16 1 0 0.411738 2.357134 1.081174 17 6 0 0.797267 -0.756935 1.238754 18 1 0 0.981425 -0.185253 2.166159 19 1 0 0.907396 -1.822677 1.502568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395836 0.000000 3 C 2.424911 1.403264 0.000000 4 C 2.802076 2.432665 1.409161 0.000000 5 C 2.421431 2.800322 2.430541 1.401444 0.000000 6 C 1.399551 2.423415 2.803070 2.425755 1.396260 7 H 1.089240 2.156271 3.411491 3.891292 3.407615 8 H 2.156193 1.088289 2.163353 3.419881 3.888542 9 H 3.407134 3.889642 3.419308 2.162896 1.089376 10 H 2.160234 3.408694 3.891457 3.411502 2.157083 11 O 5.074397 4.300059 2.940740 2.472525 3.667640 12 S 4.908240 3.838999 2.682343 3.013106 4.299612 13 O 4.700836 3.806112 3.017091 3.372070 4.360641 14 C 4.301626 3.809090 2.523639 1.499563 2.512241 15 H 4.834889 4.593057 3.433783 2.181692 2.668059 16 H 4.816522 4.265239 2.984699 2.163649 3.125447 17 C 3.793938 2.518158 1.484961 2.492126 3.780397 18 H 4.426375 3.212644 2.155518 2.890809 4.203838 19 H 4.041846 2.653424 2.166984 3.428456 4.589132 6 7 8 9 10 6 C 0.000000 7 H 2.160020 0.000000 8 H 3.408778 2.481621 0.000000 9 H 2.155404 4.304731 4.977815 0.000000 10 H 1.088393 2.486960 4.305912 2.480717 0.000000 11 O 4.821916 6.132853 4.968391 3.968989 5.758456 12 S 5.097772 5.844018 4.183409 4.918582 6.124750 13 O 4.938500 5.520236 4.111743 4.998694 5.877130 14 C 3.797250 5.390829 4.684678 2.718516 4.668027 15 H 4.050253 5.902557 5.546840 2.436986 4.737269 16 H 4.358496 5.886652 5.074340 3.284525 5.212331 17 C 4.287176 4.671642 2.738946 4.653046 5.375441 18 H 4.824470 5.312806 3.427138 4.982679 5.895185 19 H 4.832843 4.729515 2.416023 5.547528 5.901831 11 12 13 14 15 11 O 0.000000 12 S 1.674243 0.000000 13 O 2.616457 1.458115 0.000000 14 C 1.436154 2.741570 3.476792 0.000000 15 H 2.007684 3.500811 3.998368 1.109756 0.000000 16 H 2.032126 3.306654 4.323005 1.110207 1.810561 17 C 2.652262 1.840111 2.655375 2.883647 3.932228 18 H 2.843612 2.433286 3.578403 2.972843 4.077978 19 H 3.638558 2.444964 2.955943 3.974517 5.001879 16 17 18 19 16 H 0.000000 17 C 3.141798 0.000000 18 H 2.822316 1.104906 0.000000 19 H 4.230139 1.103418 1.768331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392254 0.8021118 0.6694656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9584753097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768755433977E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209140 0.000097396 0.000280953 2 6 -0.000147697 0.000053211 0.000114192 3 6 -0.000060445 -0.000105621 -0.000129434 4 6 0.000025766 -0.000108648 -0.000206418 5 6 -0.000060327 -0.000105323 -0.000111210 6 6 -0.000121726 0.000057147 0.000147561 7 1 -0.000006990 0.000033734 0.000043762 8 1 -0.000014407 0.000012401 0.000016456 9 1 -0.000001852 -0.000016996 -0.000015760 10 1 -0.000007859 0.000010374 0.000023115 11 8 -0.000000180 0.000093635 0.000544015 12 16 0.000237704 -0.000014278 0.000161349 13 8 0.000330176 0.000412550 -0.000142228 14 6 0.000071103 -0.000033533 -0.000353995 15 1 0.000048206 -0.000116514 0.000013032 16 1 -0.000021004 -0.000023330 -0.000163411 17 6 -0.000044883 -0.000198819 -0.000169872 18 1 -0.000010142 -0.000039991 -0.000016869 19 1 -0.000006303 -0.000007397 -0.000035238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544015 RMS 0.000148932 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 = 0.000000073 at pt 78 Maximum DWI gradient std dev = 0.086506777 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 10.61905 # 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 -2.784247 -1.086991 0.019460 2 6 0 -1.562034 -1.396785 0.618033 3 6 0 -0.530646 -0.445360 0.645608 4 6 0 -0.731444 0.820580 0.060590 5 6 0 -1.961612 1.120152 -0.540907 6 6 0 -2.985954 0.171664 -0.558370 7 1 0 -3.580979 -1.829342 -0.003494 8 1 0 -1.405654 -2.380952 1.055497 9 1 0 -2.118943 2.093818 -1.003539 10 1 0 -3.938414 0.408196 -1.028976 11 8 0 1.683511 1.334634 -0.119767 12 16 0 2.069575 -0.289951 -0.006694 13 8 0 1.769807 -1.034908 -1.223844 14 6 0 0.358464 1.850585 0.079744 15 1 0 0.249029 2.600598 -0.731047 16 1 0 0.397371 2.372171 1.059250 17 6 0 0.795636 -0.764406 1.232504 18 1 0 0.977817 -0.199109 2.164427 19 1 0 0.904360 -1.832078 1.489421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395731 0.000000 3 C 2.425379 1.403471 0.000000 4 C 2.802591 2.432556 1.408960 0.000000 5 C 2.421202 2.799603 2.430289 1.401733 0.000000 6 C 1.399567 2.423119 2.803358 2.426318 1.396141 7 H 1.089217 2.156279 3.411930 3.891791 3.407444 8 H 2.155974 1.088308 2.163369 3.419678 3.887843 9 H 3.406861 3.888952 3.419034 2.163021 1.089407 10 H 2.160302 3.408486 3.891743 3.412018 2.157044 11 O 5.083750 4.305643 2.942222 2.475640 3.675634 12 S 4.918896 3.847590 2.685293 3.013887 4.303979 13 O 4.721008 3.824216 3.022334 3.368807 4.362816 14 C 4.302280 3.810969 2.526278 1.499726 2.510277 15 H 4.833460 4.591191 3.432336 2.180936 2.667359 16 H 4.813487 4.270711 2.995129 2.163096 3.113336 17 C 3.793559 2.517158 1.485013 2.493499 3.781397 18 H 4.420672 3.205715 2.154742 2.896113 4.207081 19 H 4.040019 2.651773 2.166622 3.428411 4.588212 6 7 8 9 10 6 C 0.000000 7 H 2.160086 0.000000 8 H 3.408484 2.481486 0.000000 9 H 2.155123 4.304512 4.977145 0.000000 10 H 1.088392 2.487157 4.305722 2.480412 0.000000 11 O 4.832057 6.143217 4.972903 3.976943 5.769835 12 S 5.106448 5.856491 4.192583 4.921355 6.134199 13 O 4.951357 5.545384 4.134099 4.995982 5.891036 14 C 3.796195 5.391475 4.687228 2.714813 4.666144 15 H 4.049030 5.901073 5.544867 2.436877 4.736039 16 H 4.348082 5.882976 5.083610 3.265642 5.197780 17 C 4.287643 4.670817 2.736828 4.654471 5.375920 18 H 4.823130 5.304730 3.416299 4.988331 5.893723 19 H 4.831457 4.727268 2.413652 5.546879 5.900306 11 12 13 14 15 11 O 0.000000 12 S 1.673651 0.000000 13 O 2.615562 1.458175 0.000000 14 C 1.435883 2.741764 3.466598 0.000000 15 H 2.008499 3.492040 3.971462 1.109899 0.000000 16 H 2.029955 3.319547 4.324845 1.110404 1.810898 17 C 2.650081 1.839468 2.656280 2.891048 3.934154 18 H 2.840408 2.431862 3.578573 2.988436 4.093075 19 H 3.636568 2.444226 2.957412 3.980854 5.000855 16 17 18 19 16 H 0.000000 17 C 3.166504 0.000000 18 H 2.858289 1.105093 0.000000 19 H 4.256500 1.103517 1.768506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9448639 0.7994324 0.6675683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8688163482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000441 -0.000199 -0.000397 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769536291483E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168268 0.000081613 0.000232666 2 6 -0.000118586 0.000047501 0.000092077 3 6 -0.000051197 -0.000090156 -0.000107432 4 6 0.000024099 -0.000084446 -0.000169474 5 6 -0.000054761 -0.000088583 -0.000085177 6 6 -0.000097925 0.000052144 0.000127135 7 1 -0.000003360 0.000029396 0.000035889 8 1 -0.000011208 0.000010903 0.000013098 9 1 -0.000002249 -0.000014321 -0.000012050 10 1 -0.000005399 0.000009152 0.000020106 11 8 -0.000048854 0.000093894 0.000475564 12 16 0.000193783 -0.000016865 0.000132783 13 8 0.000273467 0.000356358 -0.000109574 14 6 0.000084152 -0.000021324 -0.000315228 15 1 0.000050174 -0.000121713 0.000030859 16 1 -0.000013239 -0.000033943 -0.000169682 17 6 -0.000036687 -0.000169967 -0.000143690 18 1 -0.000008719 -0.000035964 -0.000016719 19 1 -0.000005224 -0.000003679 -0.000031150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475564 RMS 0.000128289 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 = 0.109999952 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 10.88474 # 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 -2.791706 -1.083636 0.029314 2 6 0 -1.567417 -1.395684 0.622180 3 6 0 -0.531853 -0.448273 0.640984 4 6 0 -0.730879 0.816318 0.052954 5 6 0 -1.963010 1.117552 -0.544374 6 6 0 -2.991240 0.173347 -0.552944 7 1 0 -3.591677 -1.822663 0.014226 8 1 0 -1.412641 -2.378667 1.062915 9 1 0 -2.118980 2.089964 -1.010164 10 1 0 -3.945124 0.411866 -1.019640 11 8 0 1.687672 1.335103 -0.105146 12 16 0 2.072930 -0.289907 -0.003906 13 8 0 1.778260 -1.024170 -1.228863 14 6 0 0.357721 1.848065 0.065397 15 1 0 0.255038 2.582361 -0.760720 16 1 0 0.383162 2.388128 1.035508 17 6 0 0.794077 -0.771885 1.226320 18 1 0 0.974341 -0.213097 2.162750 19 1 0 0.901363 -1.841461 1.476236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395617 0.000000 3 C 2.425852 1.403686 0.000000 4 C 2.803104 2.432441 1.408751 0.000000 5 C 2.420967 2.798874 2.430039 1.402031 0.000000 6 C 1.399587 2.422818 2.803650 2.426882 1.396013 7 H 1.089194 2.156281 3.412374 3.892286 3.407265 8 H 2.155750 1.088328 2.163385 3.419466 3.887136 9 H 3.406583 3.888253 3.418758 2.163150 1.089437 10 H 2.160372 3.408270 3.892034 3.412538 2.157000 11 O 5.092465 4.310661 2.943370 2.478612 3.683439 12 S 4.929076 3.855756 2.688096 3.014683 4.308348 13 O 4.740372 3.841606 3.027310 3.365446 4.364928 14 C 4.302912 3.812882 2.528993 1.499901 2.508239 15 H 4.831805 4.588965 3.430556 2.180139 2.666873 16 H 4.810961 4.277012 3.006338 2.162657 3.100792 17 C 3.793132 2.516101 1.485070 2.494928 3.782440 18 H 4.415031 3.198813 2.153997 2.901502 4.210366 19 H 4.038148 2.650095 2.166271 3.428372 4.587293 6 7 8 9 10 6 C 0.000000 7 H 2.160153 0.000000 8 H 3.408188 2.481348 0.000000 9 H 2.154834 4.304284 4.976468 0.000000 10 H 1.088390 2.487353 4.305529 2.480102 0.000000 11 O 4.841736 6.152825 4.976785 3.984905 5.780749 12 S 5.114867 5.868342 4.201218 4.924271 6.143385 13 O 4.963772 5.569478 4.155570 4.993409 5.904498 14 C 3.795071 5.392087 4.689827 2.710976 4.664166 15 H 4.047819 5.899322 5.542436 2.437342 4.734919 16 H 4.337628 5.879891 5.093917 3.245672 5.182982 17 C 4.288107 4.669919 2.734603 4.655957 5.376396 18 H 4.821843 5.296733 3.405439 4.994007 5.892311 19 H 4.830050 4.724959 2.411232 5.546238 5.898756 11 12 13 14 15 11 O 0.000000 12 S 1.673120 0.000000 13 O 2.614787 1.458250 0.000000 14 C 1.435613 2.741837 3.455832 0.000000 15 H 2.009445 3.482445 3.942896 1.110048 0.000000 16 H 2.027733 3.332802 4.326367 1.110599 1.811237 17 C 2.647774 1.838811 2.657102 2.898669 3.935716 18 H 2.837096 2.430473 3.578710 3.004579 4.108365 19 H 3.634502 2.443503 2.958796 3.987307 4.999191 16 17 18 19 16 H 0.000000 17 C 3.192325 0.000000 18 H 2.895952 1.105279 0.000000 19 H 4.283946 1.103613 1.768672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504366 0.7968904 0.6657487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7848663850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000420 -0.000204 -0.000434 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770202596595E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133966 0.000067449 0.000191697 2 6 -0.000094270 0.000041928 0.000073330 3 6 -0.000042695 -0.000076509 -0.000088765 4 6 0.000023468 -0.000062402 -0.000138538 5 6 -0.000048816 -0.000074092 -0.000063741 6 6 -0.000077998 0.000047405 0.000109176 7 1 -0.000000718 0.000025281 0.000029245 8 1 -0.000008584 0.000009433 0.000010302 9 1 -0.000002445 -0.000011914 -0.000009026 10 1 -0.000003330 0.000008028 0.000017518 11 8 -0.000092757 0.000096713 0.000415222 12 16 0.000156664 -0.000019013 0.000108393 13 8 0.000223303 0.000308618 -0.000082518 14 6 0.000097025 -0.000009632 -0.000280143 15 1 0.000052379 -0.000128246 0.000050045 16 1 -0.000005683 -0.000045891 -0.000177683 17 6 -0.000029787 -0.000144406 -0.000120616 18 1 -0.000007514 -0.000032193 -0.000016479 19 1 -0.000004276 -0.000000554 -0.000027420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415222 RMS 0.000111589 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 = 0.140391280 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.15043 # 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 -2.798754 -1.080384 0.038789 2 6 0 -1.572486 -1.394613 0.626101 3 6 0 -0.532965 -0.451088 0.636487 4 6 0 -0.730318 0.812177 0.045564 5 6 0 -1.964475 1.115129 -0.547414 6 6 0 -2.996355 0.175076 -0.547458 7 1 0 -3.601713 -1.816242 0.031122 8 1 0 -1.419168 -2.376477 1.069882 9 1 0 -2.119249 2.086394 -1.016055 10 1 0 -3.951649 0.415576 -1.010234 11 8 0 1.691491 1.335480 -0.090228 12 16 0 2.076160 -0.289915 -0.001108 13 8 0 1.786270 -1.013364 -1.233725 14 6 0 0.357179 1.845425 0.050358 15 1 0 0.261730 2.562677 -0.791654 16 1 0 0.369177 2.404972 1.009846 17 6 0 0.792597 -0.779336 1.220239 18 1 0 0.971002 -0.227136 2.161140 19 1 0 0.898418 -1.850780 1.463098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395496 0.000000 3 C 2.426326 1.403906 0.000000 4 C 2.803616 2.432323 1.408537 0.000000 5 C 2.420729 2.798142 2.429790 1.402336 0.000000 6 C 1.399611 2.422512 2.803942 2.427446 1.395878 7 H 1.089169 2.156278 3.412818 3.892776 3.407079 8 H 2.155520 1.088350 2.163403 3.419248 3.886427 9 H 3.406304 3.887549 3.418480 2.163283 1.089466 10 H 2.160442 3.408048 3.892325 3.413059 2.156950 11 O 5.100524 4.315099 2.944171 2.481420 3.691025 12 S 4.938747 3.863465 2.690731 3.015478 4.312694 13 O 4.758806 3.858179 3.031946 3.361904 4.366875 14 C 4.303534 3.814831 2.531774 1.500092 2.506141 15 H 4.829916 4.586341 3.428397 2.179298 2.666653 16 H 4.808996 4.284176 3.018333 2.162342 3.087829 17 C 3.792658 2.514992 1.485136 2.496407 3.783522 18 H 4.409475 3.191971 2.153286 2.906944 4.213664 19 H 4.036242 2.648400 2.165936 3.428341 4.586385 6 7 8 9 10 6 C 0.000000 7 H 2.160223 0.000000 8 H 3.407892 2.481207 0.000000 9 H 2.154538 4.304051 4.975788 0.000000 10 H 1.088388 2.487547 4.305334 2.479790 0.000000 11 O 4.850927 6.161663 4.980028 3.992840 5.791171 12 S 5.122999 5.879537 4.209284 4.927313 6.152278 13 O 4.975626 5.592390 4.176065 4.990888 5.917393 14 C 3.793895 5.392681 4.692473 2.707027 4.662115 15 H 4.046651 5.897295 5.539492 2.438496 4.733960 16 H 4.327174 5.877459 5.105295 3.224598 5.167974 17 C 4.288567 4.668955 2.732283 4.657495 5.376866 18 H 4.820601 5.288853 3.394617 4.999664 5.890941 19 H 4.828631 4.722598 2.408772 5.545615 5.897193 11 12 13 14 15 11 O 0.000000 12 S 1.672669 0.000000 13 O 2.614122 1.458341 0.000000 14 C 1.435339 2.741756 3.444394 0.000000 15 H 2.010530 3.471945 3.912508 1.110200 0.000000 16 H 2.025461 3.346376 4.327446 1.110790 1.811578 17 C 2.645331 1.838138 2.657836 2.906472 3.936824 18 H 2.833642 2.429121 3.578816 3.021207 4.123726 19 H 3.632359 2.442799 2.960135 3.993834 4.996786 16 17 18 19 16 H 0.000000 17 C 3.219218 0.000000 18 H 2.935245 1.105463 0.000000 19 H 4.312419 1.103708 1.768827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559369 0.7944973 0.6640185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7075051526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770772604612E-01 A.U. after 15 cycles NFock= 14 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=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 -0.000106401 0.000055552 0.000158211 2 6 -0.000074815 0.000036890 0.000058399 3 6 -0.000035275 -0.000064998 -0.000073350 4 6 0.000023663 -0.000042731 -0.000113525 5 6 -0.000042667 -0.000061927 -0.000046874 6 6 -0.000061892 0.000042999 0.000093735 7 1 0.000001026 0.000021569 0.000023850 8 1 -0.000006544 0.000008098 0.000008095 9 1 -0.000002449 -0.000009848 -0.000006675 10 1 -0.000001662 0.000007019 0.000015309 11 8 -0.000131888 0.000101454 0.000362698 12 16 0.000126512 -0.000020318 0.000088188 13 8 0.000181312 0.000269306 -0.000061007 14 6 0.000109068 0.000001158 -0.000248964 15 1 0.000054578 -0.000135534 0.000070190 16 1 0.000001632 -0.000058961 -0.000186777 17 6 -0.000024188 -0.000122831 -0.000101154 18 1 -0.000006539 -0.000028842 -0.000016200 19 1 -0.000003471 0.000001945 -0.000024147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362698 RMS 0.000098995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177467963 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.41612 # 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 -2.805392 -1.077245 0.047875 2 6 0 -1.577245 -1.393578 0.629805 3 6 0 -0.533980 -0.453806 0.632131 4 6 0 -0.729757 0.808161 0.038432 5 6 0 -1.965983 1.112884 -0.550041 6 6 0 -3.001280 0.176843 -0.541934 7 1 0 -3.611099 -1.810097 0.047181 8 1 0 -1.425250 -2.374389 1.076414 9 1 0 -2.119713 2.083112 -1.021233 10 1 0 -3.957961 0.419312 -1.000798 11 8 0 1.694946 1.335774 -0.075047 12 16 0 2.079259 -0.289973 0.001698 13 8 0 1.793797 -1.002471 -1.238437 14 6 0 0.356868 1.842630 0.034662 15 1 0 0.269142 2.541489 -0.823698 16 1 0 0.355504 2.422578 0.982247 17 6 0 0.791200 -0.786738 1.214282 18 1 0 0.967800 -0.241176 2.159601 19 1 0 0.895536 -1.860001 1.450060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395369 0.000000 3 C 2.426797 1.404129 0.000000 4 C 2.804123 2.432203 1.408321 0.000000 5 C 2.420492 2.797410 2.429543 1.402644 0.000000 6 C 1.399637 2.422204 2.804232 2.428004 1.395736 7 H 1.089144 2.156270 3.413261 3.893261 3.406890 8 H 2.155288 1.088372 2.163421 3.419027 3.885721 9 H 3.406026 3.886846 3.418204 2.163416 1.089494 10 H 2.160513 3.407821 3.892613 3.413576 2.156896 11 O 5.107917 4.318960 2.944624 2.484037 3.698338 12 S 4.947904 3.870721 2.693196 3.016260 4.316991 13 O 4.776268 3.873915 3.036215 3.358141 4.368588 14 C 4.304153 3.816809 2.534600 1.500298 2.504005 15 H 4.827799 4.583292 3.425819 2.178416 2.666756 16 H 4.807607 4.292177 3.031064 2.162157 3.074493 17 C 3.792147 2.513842 1.485210 2.497927 3.784635 18 H 4.404018 3.185209 2.152608 2.912416 4.216956 19 H 4.034316 2.646699 2.165620 3.428318 4.585493 6 7 8 9 10 6 C 0.000000 7 H 2.160293 0.000000 8 H 3.407596 2.481065 0.000000 9 H 2.154240 4.303815 4.975111 0.000000 10 H 1.088387 2.487737 4.305137 2.479477 0.000000 11 O 4.859594 6.169730 4.982650 4.000676 5.801059 12 S 5.130822 5.890079 4.216799 4.930446 6.160854 13 O 4.986849 5.614088 4.195589 4.988343 5.929643 14 C 3.792686 5.393267 4.695151 2.702998 4.660017 15 H 4.045567 5.894999 5.535997 2.440443 4.733224 16 H 4.316765 5.875698 5.117700 3.202479 5.152817 17 C 4.289020 4.667937 2.729890 4.659076 5.377330 18 H 4.819402 5.281112 3.383871 5.005273 5.889609 19 H 4.827210 4.720204 2.406295 5.545013 5.895627 11 12 13 14 15 11 O 0.000000 12 S 1.672316 0.000000 13 O 2.613549 1.458450 0.000000 14 C 1.435059 2.741481 3.432222 0.000000 15 H 2.011752 3.460489 3.880237 1.110353 0.000000 16 H 2.023147 3.360171 4.327943 1.110972 1.811915 17 C 2.642761 1.837452 2.658491 2.914399 3.937386 18 H 2.830047 2.427811 3.578897 3.038232 4.139013 19 H 3.630150 2.442118 2.961460 4.000374 4.993542 16 17 18 19 16 H 0.000000 17 C 3.247058 0.000000 18 H 2.976014 1.105645 0.000000 19 H 4.341770 1.103798 1.768972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613617 0.7922560 0.6623850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6372512817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771264643685E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=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=2.06D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-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 -0.000085195 0.000046092 0.000132117 2 6 -0.000060160 0.000032574 0.000047118 3 6 -0.000029057 -0.000055553 -0.000061152 4 6 0.000024534 -0.000025857 -0.000094113 5 6 -0.000036919 -0.000052089 -0.000034192 6 6 -0.000049406 0.000039290 0.000080957 7 1 0.000002030 0.000018404 0.000019656 8 1 -0.000005045 0.000006969 0.000006445 9 1 -0.000002311 -0.000008153 -0.000004923 10 1 -0.000000410 0.000006159 0.000013479 11 8 -0.000165871 0.000107214 0.000317748 12 16 0.000103125 -0.000020811 0.000072132 13 8 0.000148408 0.000238250 -0.000044412 14 6 0.000119610 0.000010680 -0.000222276 15 1 0.000056489 -0.000142754 0.000090447 16 1 0.000008612 -0.000072647 -0.000196008 17 6 -0.000019836 -0.000105587 -0.000085625 18 1 -0.000005774 -0.000026028 -0.000015934 19 1 -0.000002824 0.000003850 -0.000021465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317748 RMS 0.000090336 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 = 0.219205827 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.68181 # 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 -2.811648 -1.074210 0.056590 2 6 0 -1.581721 -1.392576 0.633318 3 6 0 -0.534908 -0.456435 0.627921 4 6 0 -0.729195 0.804265 0.031561 5 6 0 -1.967510 1.110818 -0.552283 6 6 0 -3.006012 0.178649 -0.536396 7 1 0 -3.619887 -1.804207 0.062446 8 1 0 -1.430938 -2.372398 1.082558 9 1 0 -2.120325 2.080113 -1.025750 10 1 0 -3.964048 0.423073 -0.991376 11 8 0 1.698003 1.335997 -0.059676 12 16 0 2.082238 -0.290069 0.004513 13 8 0 1.800871 -0.991482 -1.243005 14 6 0 0.356806 1.839635 0.018390 15 1 0 0.277281 2.518805 -0.856609 16 1 0 0.342235 2.440741 0.952788 17 6 0 0.789884 -0.794085 1.208451 18 1 0 0.964727 -0.255206 2.158130 19 1 0 0.892725 -1.869119 1.437125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395238 0.000000 3 C 2.427263 1.404352 0.000000 4 C 2.804622 2.432082 1.408104 0.000000 5 C 2.420256 2.796688 2.429302 1.402952 0.000000 6 C 1.399667 2.421897 2.804518 2.428553 1.395592 7 H 1.089120 2.156259 3.413700 3.893736 3.406701 8 H 2.155055 1.088395 2.163441 3.418805 3.885024 9 H 3.405751 3.886151 3.417931 2.163548 1.089522 10 H 2.160582 3.407593 3.892898 3.414086 2.156840 11 O 5.114642 4.322261 2.944740 2.486433 3.705314 12 S 4.956582 3.877565 2.695509 3.017027 4.321223 13 O 4.792820 3.888881 3.040148 3.354170 4.370064 14 C 4.304771 3.818797 2.537444 1.500521 2.501857 15 H 4.825471 4.579811 3.422796 2.177496 2.667233 16 H 4.806768 4.300928 3.044429 2.162099 3.060858 17 C 3.791607 2.512664 1.485294 2.499479 3.785771 18 H 4.398664 3.178532 2.151962 2.917901 4.220234 19 H 4.032385 2.645011 2.165323 3.428296 4.584616 6 7 8 9 10 6 C 0.000000 7 H 2.160364 0.000000 8 H 3.407303 2.480921 0.000000 9 H 2.153944 4.303580 4.974443 0.000000 10 H 1.088385 2.487924 4.304940 2.479168 0.000000 11 O 4.867697 6.177034 4.984693 4.008321 5.810362 12 S 5.138343 5.900017 4.223823 4.933634 6.169111 13 O 4.997463 5.634655 4.214233 4.985747 5.941260 14 C 3.791465 5.393850 4.697841 2.698933 4.657902 15 H 4.044611 5.892454 5.531930 2.443272 4.732771 16 H 4.306447 5.874581 5.131012 3.179445 5.137589 17 C 4.289468 4.666878 2.727448 4.660686 5.377786 18 H 4.818244 5.273518 3.373214 5.010824 5.888317 19 H 4.825794 4.717798 2.403833 5.544426 5.894065 11 12 13 14 15 11 O 0.000000 12 S 1.672079 0.000000 13 O 2.613045 1.458577 0.000000 14 C 1.434766 2.740976 3.419308 0.000000 15 H 2.013104 3.448068 3.846134 1.110504 0.000000 16 H 2.020804 3.374042 4.327733 1.111143 1.812244 17 C 2.640090 1.836757 2.659078 2.922377 3.937318 18 H 2.826355 2.426543 3.578960 3.055555 4.154079 19 H 3.627899 2.441458 2.962781 4.006853 4.989375 16 17 18 19 16 H 0.000000 17 C 3.275645 0.000000 18 H 3.018025 1.105826 0.000000 19 H 4.371785 1.103886 1.769109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667163 0.7901590 0.6608478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5740961148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000346 -0.000228 -0.000540 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771696434738E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=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=3.72D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069818 0.000039172 0.000112723 2 6 -0.000049594 0.000029138 0.000039040 3 6 -0.000024150 -0.000048349 -0.000051977 4 6 0.000025642 -0.000011853 -0.000080010 5 6 -0.000031840 -0.000044316 -0.000024898 6 6 -0.000040366 0.000036317 0.000071105 7 1 0.000002490 0.000015861 0.000016551 8 1 -0.000004009 0.000006065 0.000005265 9 1 -0.000002102 -0.000006820 -0.000003653 10 1 0.000000451 0.000005479 0.000012046 11 8 -0.000194176 0.000112990 0.000280175 12 16 0.000085973 -0.000020616 0.000060222 13 8 0.000124602 0.000214931 -0.000031962 14 6 0.000128097 0.000018544 -0.000200799 15 1 0.000057850 -0.000149048 0.000109754 16 1 0.000015115 -0.000086238 -0.000204363 17 6 -0.000016605 -0.000092683 -0.000074014 18 1 -0.000005220 -0.000023840 -0.000015772 19 1 -0.000002340 0.000005267 -0.000019433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280175 RMS 0.000085027 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 = 0.261697720 at pt 273 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.94750 # 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 -2.817573 -1.071252 0.064976 2 6 0 -1.585961 -1.391602 0.636667 3 6 0 -0.535767 -0.458993 0.623845 4 6 0 -0.728639 0.800478 0.024941 5 6 0 -1.969045 1.108926 -0.554174 6 6 0 -3.010566 0.180506 -0.530850 7 1 0 -3.628161 -1.798527 0.077001 8 1 0 -1.436301 -2.370494 1.088361 9 1 0 -2.121046 2.077388 -1.029667 10 1 0 -3.969919 0.426876 -0.981982 11 8 0 1.700622 1.336159 -0.044215 12 16 0 2.085116 -0.290186 0.007342 13 8 0 1.807594 -0.980402 -1.247428 14 6 0 0.356996 1.836397 0.001639 15 1 0 0.286117 2.494686 -0.890087 16 1 0 0.329457 2.459204 0.921608 17 6 0 0.788638 -0.801387 1.202718 18 1 0 0.961762 -0.269249 2.156713 19 1 0 0.889984 -1.878145 1.424247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395107 0.000000 3 C 2.427721 1.404575 0.000000 4 C 2.805106 2.431959 1.407890 0.000000 5 C 2.420025 2.795979 2.429071 1.403254 0.000000 6 C 1.399697 2.421594 2.804800 2.429086 1.395447 7 H 1.089095 2.156246 3.414131 3.894196 3.406513 8 H 2.154823 1.088419 2.163463 3.418584 3.884341 9 H 3.405484 3.885470 3.417666 2.163676 1.089548 10 H 2.160650 3.407366 3.893179 3.414581 2.156781 11 O 5.120706 4.325033 2.944540 2.488584 3.711894 12 S 4.964850 3.884066 2.697703 3.017793 4.325394 13 O 4.808620 3.903218 3.043825 3.350066 4.371373 14 C 4.305383 3.820776 2.540273 1.500759 2.499723 15 H 4.822960 4.575903 3.419313 2.176545 2.668131 16 H 4.806426 4.310305 3.058293 2.162164 3.047014 17 C 3.791047 2.511471 1.485388 2.501052 3.786923 18 H 4.393398 3.171926 2.151345 2.923393 4.223495 19 H 4.030468 2.643352 2.165041 3.428268 4.583754 6 7 8 9 10 6 C 0.000000 7 H 2.160435 0.000000 8 H 3.407016 2.480776 0.000000 9 H 2.153653 4.303350 4.973788 0.000000 10 H 1.088383 2.488104 4.304744 2.478869 0.000000 11 O 4.875207 6.183598 4.986210 4.015680 5.819041 12 S 5.145597 5.909440 4.230444 4.936860 6.177085 13 O 5.007580 5.654280 4.232153 4.983143 5.952357 14 C 3.790250 5.394426 4.700513 2.694877 4.655798 15 H 4.043834 5.889695 5.527292 2.447050 4.732665 16 H 4.296260 5.874043 5.145065 3.155665 5.122367 17 C 4.289909 4.665795 2.724982 4.662312 5.378235 18 H 4.817122 5.266051 3.362636 5.016316 5.887060 19 H 4.824390 4.715405 2.401422 5.543847 5.892514 11 12 13 14 15 11 O 0.000000 12 S 1.671972 0.000000 13 O 2.612589 1.458720 0.000000 14 C 1.434459 2.740216 3.405696 0.000000 15 H 2.014574 3.434718 3.810357 1.110650 0.000000 16 H 2.018450 3.387826 4.326720 1.111301 1.812561 17 C 2.637359 1.836057 2.659611 2.930327 3.936554 18 H 2.822646 2.425316 3.579015 3.073082 4.168791 19 H 3.625640 2.440815 2.964085 4.013193 4.984220 16 17 18 19 16 H 0.000000 17 C 3.304743 0.000000 18 H 3.061005 1.106007 0.000000 19 H 4.402209 1.103972 1.769239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720167 0.7881885 0.6593970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5174780148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772084438807E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.82D-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 -0.000059287 0.000034476 0.000099206 2 6 -0.000042524 0.000026529 0.000033457 3 6 -0.000020454 -0.000043153 -0.000045582 4 6 0.000026743 -0.000000789 -0.000070595 5 6 -0.000027816 -0.000038339 -0.000018149 6 6 -0.000034358 0.000034343 0.000064215 7 1 0.000002587 0.000013930 0.000014379 8 1 -0.000003342 0.000005369 0.000004453 9 1 -0.000001883 -0.000005795 -0.000002746 10 1 0.000000984 0.000004994 0.000011030 11 8 -0.000216565 0.000117952 0.000249697 12 16 0.000074265 -0.000019885 0.000052372 13 8 0.000109104 0.000198574 -0.000022882 14 6 0.000134246 0.000024441 -0.000185058 15 1 0.000058501 -0.000153787 0.000127137 16 1 0.000021001 -0.000099034 -0.000211069 17 6 -0.000014328 -0.000083844 -0.000066026 18 1 -0.000004864 -0.000022313 -0.000015795 19 1 -0.000002009 0.000006330 -0.000018044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249697 RMS 0.000082213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300302417 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 12.21320 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556515 -1.163113 -0.211412 2 6 0 -1.469850 -1.393706 0.560474 3 6 0 -0.531208 -0.325950 0.903984 4 6 0 -0.806040 1.011862 0.374615 5 6 0 -1.980248 1.183125 -0.479112 6 6 0 -2.820413 0.158304 -0.747888 7 1 0 -3.260721 -1.957864 -0.457793 8 1 0 -1.256045 -2.385570 0.957835 9 1 0 -2.154460 2.181191 -0.882299 10 1 0 -3.703214 0.286238 -1.370627 11 8 0 1.741634 1.136394 -0.436927 12 16 0 2.028611 -0.270998 -0.276180 13 8 0 1.777375 -1.375508 -1.139616 14 6 0 0.070677 2.040259 0.556133 15 1 0 -0.007120 2.972638 0.010668 16 1 0 0.847587 2.051467 1.312747 17 6 0 0.625397 -0.610566 1.579999 18 1 0 1.205103 0.141412 2.102387 19 1 0 0.860540 -1.616214 1.904272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352710 0.000000 3 C 2.459028 1.462584 0.000000 4 C 2.852737 2.502388 1.464754 0.000000 5 C 2.430757 2.825120 2.507983 1.461830 0.000000 6 C 1.450377 2.438149 2.864201 2.458918 1.352174 7 H 1.090064 2.135969 3.459454 3.941781 3.392032 8 H 2.133720 1.089679 2.184107 3.476376 3.914698 9 H 3.434546 3.915376 3.480159 2.182980 1.090433 10 H 2.181585 3.396951 3.950981 3.459193 2.137245 11 O 4.879823 4.208306 3.017002 2.676705 3.722414 12 S 4.671558 3.768248 2.819305 3.178759 4.269263 13 O 4.437261 3.665393 3.256905 3.829682 4.593756 14 C 4.213414 3.763690 2.466214 1.363518 2.452082 15 H 4.863453 4.637546 3.457364 2.148342 2.708408 16 H 4.923870 4.219673 2.778538 2.166876 3.458529 17 C 3.693105 2.458210 1.369575 2.476738 3.774473 18 H 4.604913 3.448109 2.160873 2.790622 4.230338 19 H 4.044464 2.699263 2.145302 3.467582 4.646170 6 7 8 9 10 6 C 0.000000 7 H 2.180870 0.000000 8 H 3.439191 2.491116 0.000000 9 H 2.133923 4.305322 5.004852 0.000000 10 H 1.087891 2.462734 4.306846 2.495586 0.000000 11 O 4.676070 5.882042 4.830700 4.058264 5.589358 12 S 4.890792 5.554776 4.096727 4.886583 5.861923 13 O 4.862684 5.117268 3.823763 5.308074 5.731633 14 C 3.687903 5.302004 4.637835 2.653335 4.585984 15 H 4.050988 5.925811 5.582771 2.456593 4.773451 16 H 4.613513 6.007307 4.923263 3.721202 5.570127 17 C 4.228927 4.590176 2.660367 4.645903 5.314820 18 H 4.932457 5.559233 3.708489 4.935150 6.014513 19 H 4.871579 4.762443 2.442864 5.592449 5.930610 11 12 13 14 15 11 O 0.000000 12 S 1.445319 0.000000 13 O 2.608582 1.424284 0.000000 14 C 2.143651 3.141363 4.178020 0.000000 15 H 2.574932 3.840268 4.838797 1.083013 0.000000 16 H 2.167496 3.051778 4.315408 1.084518 1.809556 17 C 2.892377 2.351535 3.050982 2.895321 3.962604 18 H 2.779563 2.550653 3.624793 2.698785 3.722985 19 H 3.719461 2.815735 3.188068 3.976325 5.039458 16 17 18 19 16 H 0.000000 17 C 2.684624 0.000000 18 H 2.097536 1.083707 0.000000 19 H 3.715098 1.082485 1.802006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487418 0.8073861 0.6867416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6966380010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= 0.012927 0.005903 0.008272 Rot= 0.999984 -0.005553 -0.000732 0.000334 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553593386786E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-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=8.83D-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 -0.000047150 -0.000016166 -0.000109955 2 6 0.000059118 -0.000032650 0.000013165 3 6 -0.000347385 0.000118287 0.000086898 4 6 -0.000460919 -0.000005518 0.000172224 5 6 -0.000116912 0.000089577 0.000044007 6 6 -0.000066112 -0.000143082 -0.000079324 7 1 0.000004390 -0.000004946 -0.000012523 8 1 0.000001641 -0.000007875 -0.000009626 9 1 -0.000019825 -0.000000710 -0.000010646 10 1 0.000004679 -0.000016242 -0.000018340 11 8 0.001657835 -0.000083155 -0.000837647 12 16 0.001145733 -0.000565343 -0.001539823 13 8 0.000205426 -0.000366992 -0.000121522 14 6 -0.000880304 0.000838127 0.000974687 15 1 -0.000207461 0.000092077 0.000212563 16 1 -0.000146853 0.000059064 -0.000111768 17 6 -0.000623623 0.000087234 0.001213658 18 1 -0.000071824 -0.000053371 -0.000003028 19 1 -0.000090454 0.000011684 0.000137000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657835 RMS 0.000469755 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 = 0.000002575 at pt 19 Maximum DWI gradient std dev = 0.070659068 at pt 20 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.26566 # 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 -2.556171 -1.164353 -0.212078 2 6 0 -1.470519 -1.394472 0.559759 3 6 0 -0.532230 -0.325642 0.907182 4 6 0 -0.808656 1.015371 0.377224 5 6 0 -1.983278 1.183463 -0.479273 6 6 0 -2.820843 0.158049 -0.749053 7 1 0 -3.260059 -1.958925 -0.459732 8 1 0 -1.255817 -2.386387 0.956673 9 1 0 -2.157709 2.181327 -0.882984 10 1 0 -3.702931 0.284033 -1.373310 11 8 0 1.757692 1.132549 -0.444273 12 16 0 2.033752 -0.272213 -0.283459 13 8 0 1.779319 -1.378885 -1.140810 14 6 0 0.054885 2.048689 0.567726 15 1 0 -0.031951 2.986577 0.033579 16 1 0 0.847674 2.052963 1.307093 17 6 0 0.614055 -0.609380 1.593957 18 1 0 1.204545 0.143846 2.101592 19 1 0 0.850582 -1.614022 1.919630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351786 0.000000 3 C 2.460186 1.464066 0.000000 4 C 2.855220 2.505739 1.468190 0.000000 5 C 2.431428 2.826351 2.511015 1.463414 0.000000 6 C 1.451600 2.438583 2.866151 2.460162 1.351210 7 H 1.090016 2.135514 3.460798 3.944149 3.391925 8 H 2.133135 1.089740 2.184651 3.479608 3.915989 9 H 3.435471 3.916641 3.483068 2.183465 1.090477 10 H 2.182050 3.396733 3.952935 3.460643 2.136699 11 O 4.892759 4.220813 3.032572 2.697170 3.741480 12 S 4.676367 3.774971 2.829266 3.189617 4.277134 13 O 4.439036 3.667919 3.262951 3.838555 4.600043 14 C 4.212998 3.765938 2.469288 1.360052 2.449272 15 H 4.864387 4.641114 3.461829 2.146396 2.705904 16 H 4.923938 4.221059 2.778817 2.164412 3.458529 17 C 3.690541 2.455888 1.366067 2.478782 3.776071 18 H 4.605154 3.449586 2.159496 2.790337 4.231299 19 H 4.043803 2.699067 2.144095 3.470705 4.648809 6 7 8 9 10 6 C 0.000000 7 H 2.181330 0.000000 8 H 3.439908 2.491167 0.000000 9 H 2.133386 4.305346 5.006172 0.000000 10 H 1.087956 2.462037 4.306778 2.495567 0.000000 11 O 4.691004 5.893664 4.840124 4.077103 5.603703 12 S 4.895814 5.558823 4.102308 4.893632 5.865724 13 O 4.865915 5.118168 3.824467 5.314299 5.733622 14 C 3.684866 5.301462 4.641027 2.649099 4.582883 15 H 4.048580 5.926385 5.587370 2.450992 4.770658 16 H 4.612640 6.007527 4.924967 3.720919 5.569710 17 C 4.228140 4.587774 2.657124 4.648221 5.314060 18 H 4.932558 5.560101 3.710297 4.935968 6.014809 19 H 4.872522 4.762110 2.441465 5.595457 5.931319 11 12 13 14 15 11 O 0.000000 12 S 1.440634 0.000000 13 O 2.606325 1.422852 0.000000 14 C 2.182431 3.166547 4.200123 0.000000 15 H 2.620798 3.871351 4.870025 1.082815 0.000000 16 H 2.177745 3.056646 4.317148 1.084064 1.807543 17 C 2.914893 2.377796 3.070657 2.903645 3.972784 18 H 2.786563 2.559133 3.627981 2.702386 3.726489 19 H 3.735577 2.837948 3.206889 3.984500 5.049908 16 17 18 19 16 H 0.000000 17 C 2.687925 0.000000 18 H 2.098408 1.083384 0.000000 19 H 3.717794 1.082273 1.802360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396025 0.8037608 0.6844308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3041100961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000391 0.000182 0.000271 Rot= 1.000000 -0.000031 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585328837860E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-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=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011165 -0.000095213 -0.000141983 2 6 -0.000001964 -0.000061936 -0.000032846 3 6 -0.000348657 0.000139778 0.000272784 4 6 -0.000533784 0.000215420 0.000316583 5 6 -0.000306079 0.000087111 0.000048568 6 6 -0.000083732 -0.000131870 -0.000139297 7 1 0.000008847 -0.000010985 -0.000022839 8 1 0.000003449 -0.000008992 -0.000014259 9 1 -0.000035790 0.000000204 -0.000007979 10 1 0.000005783 -0.000024931 -0.000029025 11 8 0.002653803 -0.000390014 -0.001232086 12 16 0.001775520 -0.000643788 -0.002451350 13 8 0.000331216 -0.000593824 -0.000202613 14 6 -0.001667528 0.001155372 0.001451476 15 1 -0.000288885 0.000115587 0.000298869 16 1 -0.000112381 0.000059218 -0.000098274 17 6 -0.001198539 0.000186658 0.001787519 18 1 -0.000063668 -0.000022980 0.000004494 19 1 -0.000126445 0.000025187 0.000192257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653803 RMS 0.000734893 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 = 0.000001788 at pt 14 Maximum DWI gradient std dev = 0.039598808 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.53129 # 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 -2.555839 -1.165594 -0.212957 2 6 0 -1.471167 -1.395074 0.559104 3 6 0 -0.533664 -0.325049 0.910327 4 6 0 -0.811716 1.018700 0.379999 5 6 0 -1.986529 1.183828 -0.479106 6 6 0 -2.821381 0.157611 -0.750263 7 1 0 -3.259103 -1.960208 -0.462048 8 1 0 -1.255430 -2.387058 0.955428 9 1 0 -2.161347 2.181475 -0.883283 10 1 0 -3.702593 0.281707 -1.376238 11 8 0 1.773895 1.129164 -0.451398 12 16 0 2.039083 -0.273646 -0.290901 13 8 0 1.781336 -1.382570 -1.142114 14 6 0 0.039583 2.056815 0.579210 15 1 0 -0.057205 3.000246 0.057035 16 1 0 0.846553 2.055209 1.302555 17 6 0 0.602880 -0.607716 1.607787 18 1 0 1.202938 0.146525 2.101883 19 1 0 0.839920 -1.611258 1.935818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351019 0.000000 3 C 2.461194 1.465340 0.000000 4 C 2.857394 2.508637 1.471129 0.000000 5 C 2.432023 2.827405 2.513574 1.464759 0.000000 6 C 1.452612 2.438924 2.867782 2.461244 1.350417 7 H 1.089971 2.135145 3.461961 3.946218 3.391857 8 H 2.132641 1.089792 2.185146 3.482412 3.917094 9 H 3.436252 3.917720 3.485549 2.183903 1.090513 10 H 2.182418 3.396529 3.954573 3.461893 2.136245 11 O 4.906054 4.233594 3.048583 2.718236 3.760924 12 S 4.681341 3.781793 2.839827 3.201143 4.285465 13 O 4.440889 3.670569 3.269571 3.847966 4.606820 14 C 4.212797 3.768064 2.472150 1.357231 2.446890 15 H 4.865212 4.644372 3.465935 2.144788 2.703537 16 H 4.924086 4.222440 2.779293 2.162248 3.458320 17 C 3.688339 2.453841 1.363115 2.480680 3.777538 18 H 4.605273 3.450729 2.158234 2.790054 4.232046 19 H 4.043145 2.698739 2.143058 3.473493 4.651148 6 7 8 9 10 6 C 0.000000 7 H 2.181702 0.000000 8 H 3.440483 2.491212 0.000000 9 H 2.132924 4.305350 5.007298 0.000000 10 H 1.088016 2.461424 4.306690 2.495509 0.000000 11 O 4.706357 5.905539 4.849721 4.096342 5.618312 12 S 4.901134 5.562783 4.107756 4.901240 5.869686 13 O 4.869365 5.118806 3.825000 5.321105 5.735688 14 C 3.682335 5.301133 4.643987 2.645471 4.580248 15 H 4.046353 5.926862 5.591592 2.445812 4.767974 16 H 4.611798 6.007812 4.926720 3.720389 5.569199 17 C 4.227492 4.585669 2.654233 4.650373 5.313434 18 H 4.932546 5.560744 3.711735 4.936665 6.014968 19 H 4.873300 4.761670 2.439984 5.598192 5.931901 11 12 13 14 15 11 O 0.000000 12 S 1.436649 0.000000 13 O 2.604986 1.421516 0.000000 14 C 2.220480 3.191574 4.222089 0.000000 15 H 2.666904 3.903057 4.901761 1.082634 0.000000 16 H 2.189492 3.063462 4.320712 1.083712 1.805878 17 C 2.937392 2.404017 3.090488 2.911185 3.982202 18 H 2.794784 2.569260 3.632656 2.705760 3.730026 19 H 3.752469 2.861027 3.226798 3.991953 5.059706 16 17 18 19 16 H 0.000000 17 C 2.691414 0.000000 18 H 2.099765 1.083088 0.000000 19 H 3.720759 1.082077 1.802543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304747 0.8000362 0.6820406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9042877438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627939232351E-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=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007902 -0.000141127 -0.000187778 2 6 -0.000034547 -0.000057234 -0.000050107 3 6 -0.000400887 0.000182911 0.000374312 4 6 -0.000631863 0.000321232 0.000416037 5 6 -0.000442910 0.000089814 0.000092882 6 6 -0.000109513 -0.000149331 -0.000178567 7 1 0.000014616 -0.000016786 -0.000032500 8 1 0.000005834 -0.000007833 -0.000016999 9 1 -0.000049071 0.000000956 -0.000002228 10 1 0.000007046 -0.000031100 -0.000037685 11 8 0.003222778 -0.000469662 -0.001408122 12 16 0.002192114 -0.000766492 -0.003009408 13 8 0.000412291 -0.000772412 -0.000267766 14 6 -0.002031623 0.001286062 0.001705797 15 1 -0.000333019 0.000126384 0.000346770 16 1 -0.000110302 0.000064955 -0.000081750 17 6 -0.001494675 0.000303009 0.002088120 18 1 -0.000070896 -0.000003425 0.000018961 19 1 -0.000153276 0.000040079 0.000230033 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222778 RMS 0.000888189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001221 at pt 14 Maximum DWI gradient std dev = 0.022547750 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.79695 # 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 -2.555492 -1.166867 -0.214090 2 6 0 -1.471816 -1.395498 0.558520 3 6 0 -0.535540 -0.324147 0.913485 4 6 0 -0.815264 1.021895 0.382972 5 6 0 -1.990089 1.184228 -0.478570 6 6 0 -2.822056 0.156987 -0.751527 7 1 0 -3.257785 -1.961761 -0.464830 8 1 0 -1.254904 -2.387550 0.954154 9 1 0 -2.165514 2.181671 -0.883061 10 1 0 -3.702232 0.279236 -1.379413 11 8 0 1.790276 1.126195 -0.458228 12 16 0 2.044624 -0.275289 -0.298531 13 8 0 1.783441 -1.386567 -1.143540 14 6 0 0.024805 2.064543 0.590560 15 1 0 -0.082361 3.013372 0.080660 16 1 0 0.844219 2.058009 1.299276 17 6 0 0.591855 -0.605480 1.621438 18 1 0 1.200281 0.149625 2.103184 19 1 0 0.828687 -1.607812 1.952700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350389 0.000000 3 C 2.462074 1.466426 0.000000 4 C 2.859292 2.511108 1.473607 0.000000 5 C 2.432545 2.828276 2.515696 1.465886 0.000000 6 C 1.453438 2.439176 2.869130 2.462187 1.349777 7 H 1.089928 2.134850 3.462968 3.948022 3.391826 8 H 2.132227 1.089837 2.185583 3.484802 3.918009 9 H 3.436904 3.918610 3.487623 2.184284 1.090541 10 H 2.182706 3.396333 3.955932 3.462965 2.135875 11 O 4.919699 4.246641 3.065047 2.739952 3.780866 12 S 4.686481 3.788767 2.851072 3.213424 4.294358 13 O 4.442802 3.673390 3.276852 3.858004 4.614185 14 C 4.212767 3.769985 2.474694 1.354963 2.444952 15 H 4.865969 4.647265 3.469583 2.143484 2.701469 16 H 4.924239 4.223677 2.779790 2.160330 3.457966 17 C 3.686476 2.452073 1.360648 2.482364 3.778825 18 H 4.605295 3.451593 2.157062 2.789696 4.232531 19 H 4.042534 2.698357 2.142167 3.475914 4.653177 6 7 8 9 10 6 C 0.000000 7 H 2.182005 0.000000 8 H 3.440927 2.491254 0.000000 9 H 2.132532 4.305345 5.008228 0.000000 10 H 1.088071 2.460907 4.306588 2.495421 0.000000 11 O 4.722181 5.917638 4.859460 4.116162 5.633256 12 S 4.906795 5.566630 4.113119 4.909541 5.873854 13 O 4.873072 5.119126 3.825419 5.328641 5.737870 14 C 3.680297 5.300978 4.646611 2.642494 4.578091 15 H 4.044428 5.927295 5.595339 2.441314 4.765583 16 H 4.610991 6.008082 4.928328 3.719728 5.568628 17 C 4.226949 4.583856 2.651709 4.652291 5.312910 18 H 4.932405 5.561204 3.712878 4.937149 6.014975 19 H 4.873939 4.761196 2.438532 5.600621 5.932382 11 12 13 14 15 11 O 0.000000 12 S 1.433302 0.000000 13 O 2.604548 1.420279 0.000000 14 C 2.257729 3.216359 4.243826 0.000000 15 H 2.712675 3.934862 4.933492 1.082478 0.000000 16 H 2.202753 3.072172 4.326036 1.083402 1.804520 17 C 2.959717 2.430195 3.110479 2.917753 3.990571 18 H 2.804035 2.581027 3.638842 2.708632 3.733205 19 H 3.769884 2.884816 3.247647 3.998480 5.068519 16 17 18 19 16 H 0.000000 17 C 2.694745 0.000000 18 H 2.101185 1.082795 0.000000 19 H 3.723633 1.081893 1.802584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214143 0.7962033 0.6795674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4984038140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.676051147326E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025548 -0.000170599 -0.000232401 2 6 -0.000055176 -0.000037999 -0.000054087 3 6 -0.000451963 0.000226090 0.000435213 4 6 -0.000711435 0.000375497 0.000483247 5 6 -0.000546370 0.000091228 0.000148298 6 6 -0.000133290 -0.000166671 -0.000201298 7 1 0.000020855 -0.000021712 -0.000041105 8 1 0.000008081 -0.000005425 -0.000018025 9 1 -0.000060169 0.000002005 0.000005869 10 1 0.000007516 -0.000034842 -0.000043067 11 8 0.003500637 -0.000481260 -0.001438172 12 16 0.002423288 -0.000855745 -0.003295179 13 8 0.000460413 -0.000884346 -0.000313967 14 6 -0.002163379 0.001290836 0.001794897 15 1 -0.000345209 0.000122616 0.000362648 16 1 -0.000110084 0.000068442 -0.000058614 17 6 -0.001623594 0.000414670 0.002184384 18 1 -0.000078520 0.000013690 0.000033582 19 1 -0.000167150 0.000053523 0.000247778 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500637 RMS 0.000959573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000837 at pt 33 Maximum DWI gradient std dev = 0.015854629 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.06262 # 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 -2.555094 -1.168189 -0.215489 2 6 0 -1.472474 -1.395752 0.558005 3 6 0 -0.537837 -0.322944 0.916704 4 6 0 -0.819300 1.025003 0.386157 5 6 0 -1.994002 1.184670 -0.477658 6 6 0 -2.822872 0.156201 -0.752838 7 1 0 -3.256063 -1.963593 -0.468124 8 1 0 -1.254247 -2.387859 0.952885 9 1 0 -2.170284 2.181948 -0.882239 10 1 0 -3.701890 0.276627 -1.382781 11 8 0 1.806859 1.123521 -0.464748 12 16 0 2.050356 -0.277123 -0.306314 13 8 0 1.785639 -1.390813 -1.145093 14 6 0 0.010498 2.071860 0.601741 15 1 0 -0.107051 3.025783 0.104077 16 1 0 0.840790 2.061201 1.297215 17 6 0 0.580985 -0.602664 1.634836 18 1 0 1.196687 0.153230 2.105339 19 1 0 0.817116 -1.603683 1.969982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349869 0.000000 3 C 2.462849 1.467354 0.000000 4 C 2.860953 2.513210 1.475691 0.000000 5 C 2.433002 2.828987 2.517452 1.466832 0.000000 6 C 1.454117 2.439353 2.870250 2.463012 1.349258 7 H 1.089886 2.134614 3.463847 3.949598 3.391821 8 H 2.131877 1.089876 2.185961 3.486831 3.918757 9 H 3.437448 3.919335 3.489351 2.184608 1.090562 10 H 2.182935 3.396145 3.957063 3.463890 2.135572 11 O 4.933629 4.259905 3.081927 2.762328 3.801375 12 S 4.691739 3.795881 2.862974 3.226449 4.303839 13 O 4.444737 3.676393 3.284797 3.868669 4.622149 14 C 4.212843 3.771665 2.476885 1.353126 2.443406 15 H 4.866665 4.649775 3.472739 2.142425 2.699759 16 H 4.924354 4.224707 2.780207 2.158617 3.457532 17 C 3.684903 2.450560 1.358572 2.483807 3.779914 18 H 4.605242 3.452247 2.155961 2.789225 4.232758 19 H 4.041997 2.697987 2.141397 3.477981 4.654915 6 7 8 9 10 6 C 0.000000 7 H 2.182257 0.000000 8 H 3.441267 2.491293 0.000000 9 H 2.132197 4.305336 5.008986 0.000000 10 H 1.088119 2.460477 4.306481 2.495317 0.000000 11 O 4.738471 5.929880 4.869275 4.136694 5.648569 12 S 4.912790 5.570319 4.118396 4.918590 5.878244 13 O 4.877036 5.119094 3.825770 5.336950 5.740193 14 C 3.678671 5.300936 4.648868 2.640101 4.576354 15 H 4.042831 5.927695 5.598576 2.437583 4.763556 16 H 4.610223 6.008294 4.929693 3.719028 5.568036 17 C 4.226476 4.582304 2.649538 4.653946 5.312455 18 H 4.932143 5.561532 3.713807 4.937390 6.014837 19 H 4.874469 4.760744 2.437203 5.602743 5.932790 11 12 13 14 15 11 O 0.000000 12 S 1.430453 0.000000 13 O 2.604840 1.419130 0.000000 14 C 2.294266 3.240880 4.265285 0.000000 15 H 2.757755 3.966360 4.964777 1.082338 0.000000 16 H 2.217441 3.082550 4.332898 1.083135 1.803441 17 C 2.981733 2.456235 3.130555 2.923323 3.997780 18 H 2.814093 2.594229 3.646401 2.710902 3.735819 19 H 3.787498 2.908981 3.269105 4.004040 5.076184 16 17 18 19 16 H 0.000000 17 C 2.697714 0.000000 18 H 2.102399 1.082515 0.000000 19 H 3.726198 1.081721 1.802537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124885 0.7922724 0.6770182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0889609301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726053769779E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=7.19D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.93D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043765 -0.000188713 -0.000272473 2 6 -0.000067242 -0.000013877 -0.000050160 3 6 -0.000495963 0.000264118 0.000469769 4 6 -0.000771862 0.000397437 0.000525482 5 6 -0.000623354 0.000092775 0.000204187 6 6 -0.000154018 -0.000179856 -0.000210797 7 1 0.000027049 -0.000025579 -0.000048480 8 1 0.000009912 -0.000002585 -0.000017742 9 1 -0.000069407 0.000003322 0.000014933 10 1 0.000007128 -0.000036725 -0.000045480 11 8 0.003583309 -0.000465041 -0.001380755 12 16 0.002518951 -0.000913886 -0.003381367 13 8 0.000484257 -0.000937696 -0.000346005 14 6 -0.002151120 0.001223149 0.001776287 15 1 -0.000335426 0.000111323 0.000355071 16 1 -0.000110587 0.000069210 -0.000034775 17 6 -0.001640601 0.000510152 0.002147086 18 1 -0.000084681 0.000028049 0.000045499 19 1 -0.000170110 0.000064424 0.000249719 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583309 RMS 0.000975693 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= -0.0002763422 Current lowest Hessian eigenvalue = 0.0000117447 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012433013 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.32830 # 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 -2.554612 -1.169572 -0.217167 2 6 0 -1.473142 -1.395847 0.557559 3 6 0 -0.540544 -0.321449 0.920028 4 6 0 -0.823826 1.028066 0.389566 5 6 0 -1.998308 1.185166 -0.476368 6 6 0 -2.823838 0.155274 -0.754185 7 1 0 -3.253897 -1.965712 -0.471974 8 1 0 -1.253467 -2.387986 0.951647 9 1 0 -2.175730 2.182338 -0.880754 10 1 0 -3.701609 0.273885 -1.386284 11 8 0 1.823665 1.121041 -0.470952 12 16 0 2.056267 -0.279139 -0.314206 13 8 0 1.787928 -1.395244 -1.146788 14 6 0 -0.003385 2.078772 0.612716 15 1 0 -0.130992 3.037377 0.126950 16 1 0 0.836366 2.064665 1.296315 17 6 0 0.570284 -0.599274 1.647915 18 1 0 1.192257 0.157395 2.108210 19 1 0 0.805427 -1.598895 1.987378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349437 0.000000 3 C 2.463533 1.468147 0.000000 4 C 2.862405 2.514993 1.477440 0.000000 5 C 2.433403 2.829564 2.518906 1.467627 0.000000 6 C 1.454678 2.439473 2.871182 2.463733 1.348837 7 H 1.089846 2.134425 3.464614 3.950975 3.391837 8 H 2.131581 1.089909 2.186283 3.488544 3.919366 9 H 3.437907 3.919921 3.490787 2.184880 1.090577 10 H 2.183118 3.395968 3.958008 3.464688 2.135325 11 O 4.947790 4.273347 3.099207 2.785380 3.822515 12 S 4.697073 3.803122 2.875509 3.240218 4.313938 13 O 4.446660 3.679589 3.293410 3.879958 4.630720 14 C 4.212981 3.773090 2.478718 1.351629 2.442203 15 H 4.867317 4.651910 3.475402 2.141568 2.698434 16 H 4.924394 4.225486 2.780470 2.157074 3.457065 17 C 3.683578 2.449285 1.356814 2.484999 3.780803 18 H 4.605133 3.452743 2.154917 2.788620 4.232737 19 H 4.041559 2.697682 2.140734 3.479712 4.656390 6 7 8 9 10 6 C 0.000000 7 H 2.182470 0.000000 8 H 3.441525 2.491331 0.000000 9 H 2.131913 4.305330 5.009603 0.000000 10 H 1.088163 2.460123 4.306376 2.495207 0.000000 11 O 4.755230 5.942195 4.879119 4.158058 5.664288 12 S 4.919118 5.573801 4.123585 4.928452 5.882883 13 O 4.881253 5.118672 3.826102 5.346069 5.742679 14 C 3.677393 5.300965 4.650754 2.638230 4.574984 15 H 4.041576 5.928081 5.601307 2.434648 4.761939 16 H 4.609492 6.008414 4.930750 3.718360 5.567445 17 C 4.226049 4.580987 2.647706 4.655333 5.312046 18 H 4.931768 5.561764 3.714588 4.937372 6.014564 19 H 4.874920 4.760365 2.436073 5.604569 5.933150 11 12 13 14 15 11 O 0.000000 12 S 1.427997 0.000000 13 O 2.605710 1.418058 0.000000 14 C 2.330171 3.265133 4.286426 0.000000 15 H 2.801877 3.997249 4.995277 1.082209 0.000000 16 H 2.233477 3.094407 4.341106 1.082908 1.802600 17 C 3.003339 2.482045 3.150650 2.927911 4.003792 18 H 2.824777 2.608673 3.655205 2.712518 3.737737 19 H 3.805029 2.933197 3.290863 4.008629 5.082626 16 17 18 19 16 H 0.000000 17 C 2.700183 0.000000 18 H 2.103215 1.082252 0.000000 19 H 3.728296 1.081559 1.802440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037472 0.7882526 0.6743966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6777664790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775599668208E-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=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062786 -0.000198781 -0.000305619 2 6 -0.000073347 0.000009635 -0.000042250 3 6 -0.000529253 0.000293857 0.000486924 4 6 -0.000812874 0.000400252 0.000548313 5 6 -0.000678968 0.000094538 0.000254370 6 6 -0.000171051 -0.000187059 -0.000209707 7 1 0.000032849 -0.000028307 -0.000054495 8 1 0.000011272 0.000000201 -0.000016606 9 1 -0.000076895 0.000004733 0.000023933 10 1 0.000006002 -0.000037197 -0.000045411 11 8 0.003537537 -0.000442333 -0.001275647 12 16 0.002519062 -0.000945250 -0.003323665 13 8 0.000489944 -0.000942934 -0.000368310 14 6 -0.002055567 0.001118879 0.001688907 15 1 -0.000312138 0.000097233 0.000331656 16 1 -0.000109981 0.000067557 -0.000013086 17 6 -0.001586289 0.000583180 0.002026783 18 1 -0.000088406 0.000039654 0.000053886 19 1 -0.000164682 0.000072140 0.000240024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537537 RMS 0.000955548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010540927 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.59398 # 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 -2.554018 -1.171027 -0.219133 2 6 0 -1.473820 -1.395795 0.557180 3 6 0 -0.543651 -0.319670 0.923487 4 6 0 -0.828845 1.031119 0.393203 5 6 0 -2.003044 1.185728 -0.474695 6 6 0 -2.824965 0.154224 -0.755551 7 1 0 -3.251248 -1.968119 -0.476417 8 1 0 -1.252571 -2.387937 0.950455 9 1 0 -2.181915 2.182865 -0.878554 10 1 0 -3.701433 0.271017 -1.389861 11 8 0 1.840710 1.118668 -0.476846 12 16 0 2.062346 -0.281336 -0.322151 13 8 0 1.790306 -1.399796 -1.148645 14 6 0 -0.016890 2.085305 0.623436 15 1 0 -0.153996 3.048122 0.148992 16 1 0 0.831043 2.068319 1.296484 17 6 0 0.559769 -0.595332 1.660618 18 1 0 1.187085 0.162143 2.111675 19 1 0 0.793822 -1.593490 2.004624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349077 0.000000 3 C 2.464135 1.468822 0.000000 4 C 2.863673 2.516503 1.478908 0.000000 5 C 2.433758 2.830036 2.520112 1.468296 0.000000 6 C 1.455145 2.439551 2.871957 2.464361 1.348494 7 H 1.089808 2.134274 3.465285 3.952177 3.391868 8 H 2.131331 1.089938 2.186555 3.489988 3.919866 9 H 3.438298 3.920400 3.491983 2.185105 1.090587 10 H 2.183267 3.395804 3.958797 3.465376 2.135123 11 O 4.962131 4.286938 3.116878 2.809123 3.844339 12 S 4.702444 3.810474 2.888651 3.254728 4.324689 13 O 4.448537 3.682984 3.302689 3.891863 4.639897 14 C 4.213150 3.774267 2.480205 1.350403 2.441298 15 H 4.867940 4.653702 3.477599 2.140879 2.697494 16 H 4.924337 4.225997 2.780540 2.155674 3.456601 17 C 3.682466 2.448224 1.355318 2.485947 3.781501 18 H 4.604981 3.453120 2.153922 2.787873 4.232488 19 H 4.041237 2.697476 2.140165 3.481134 4.657632 6 7 8 9 10 6 C 0.000000 7 H 2.182653 0.000000 8 H 3.441724 2.491369 0.000000 9 H 2.131673 4.305330 5.010109 0.000000 10 H 1.088203 2.459833 4.306279 2.495102 0.000000 11 O 4.772458 5.954518 4.888952 4.180358 5.680445 12 S 4.925785 5.577035 4.128676 4.939192 5.887804 13 O 4.885717 5.117827 3.826453 5.356020 5.745346 14 C 3.676406 5.301037 4.652284 2.636821 4.573932 15 H 4.040659 5.928472 5.603565 2.432483 4.760744 16 H 4.608797 6.008420 4.931471 3.717772 5.566873 17 C 4.225652 4.579882 2.646194 4.656459 5.311669 18 H 4.931287 5.561927 3.715274 4.937099 6.014167 19 H 4.875314 4.760095 2.435188 5.606121 5.933484 11 12 13 14 15 11 O 0.000000 12 S 1.425855 0.000000 13 O 2.607012 1.417056 0.000000 14 C 2.365520 3.289126 4.307222 0.000000 15 H 2.844875 4.027336 5.024753 1.082086 0.000000 16 H 2.250769 3.107566 4.350478 1.082716 1.801958 17 C 3.024460 2.507530 3.170701 2.931569 4.008644 18 H 2.835948 2.624169 3.665134 2.713478 3.738916 19 H 3.822233 2.957158 3.312642 4.012290 5.087857 16 17 18 19 16 H 0.000000 17 C 2.702077 0.000000 18 H 2.103523 1.082009 0.000000 19 H 3.729838 1.081407 1.802322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952280 0.7841527 0.6717045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2661691529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823223874289E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 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 0.000081611 -0.000202852 -0.000330446 2 6 -0.000075126 0.000029910 -0.000033162 3 6 -0.000550577 0.000314351 0.000491384 4 6 -0.000835569 0.000391847 0.000555768 5 6 -0.000716783 0.000096134 0.000296021 6 6 -0.000184347 -0.000188243 -0.000200254 7 1 0.000037991 -0.000029893 -0.000059027 8 1 0.000012229 0.000002674 -0.000015054 9 1 -0.000082676 0.000006012 0.000032147 10 1 0.000004354 -0.000036620 -0.000043440 11 8 0.003409777 -0.000421657 -0.001149138 12 16 0.002454929 -0.000955942 -0.003165402 13 8 0.000482009 -0.000911556 -0.000384435 14 6 -0.001915904 0.001001714 0.001560109 15 1 -0.000282063 0.000083240 0.000299023 16 1 -0.000107792 0.000064318 0.000004775 17 6 -0.001488979 0.000631596 0.001859643 18 1 -0.000089585 0.000048447 0.000058890 19 1 -0.000153497 0.000076521 0.000222598 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409777 RMS 0.000912575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009162373 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.85966 # 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 -2.553287 -1.172557 -0.221387 2 6 0 -1.474504 -1.395606 0.556863 3 6 0 -0.547142 -0.317621 0.927102 4 6 0 -0.834354 1.034188 0.397070 5 6 0 -2.008237 1.186366 -0.472635 6 6 0 -2.826263 0.153067 -0.756913 7 1 0 -3.248089 -1.970811 -0.481474 8 1 0 -1.251555 -2.387723 0.949314 9 1 0 -2.188892 2.183547 -0.875605 10 1 0 -3.701403 0.268031 -1.393448 11 8 0 1.858004 1.116328 -0.482439 12 16 0 2.068587 -0.283717 -0.330089 13 8 0 1.792766 -1.404401 -1.150688 14 6 0 -0.030063 2.091498 0.633848 15 1 0 -0.175968 3.058036 0.169979 16 1 0 0.824920 2.072120 1.297594 17 6 0 0.549462 -0.590878 1.672897 18 1 0 1.181260 0.167468 2.115629 19 1 0 0.782474 -1.587535 2.021482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348776 0.000000 3 C 2.464662 1.469397 0.000000 4 C 2.864776 2.517782 1.480139 0.000000 5 C 2.434075 2.830427 2.521119 1.468859 0.000000 6 C 1.455536 2.439601 2.872603 2.464904 1.348216 7 H 1.089773 2.134153 3.465868 3.953223 3.391913 8 H 2.131120 1.089963 2.186781 3.491203 3.920282 9 H 3.438636 3.920798 3.492984 2.185292 1.090592 10 H 2.183390 3.395656 3.959457 3.465966 2.134958 11 O 4.976609 4.300648 3.134923 2.833562 3.866888 12 S 4.707821 3.817915 2.902364 3.269969 4.336123 13 O 4.450340 3.686578 3.312623 3.904360 4.649672 14 C 4.213330 3.775214 2.481376 1.349390 2.440645 15 H 4.868545 4.655191 3.479377 2.140328 2.696909 16 H 4.924177 4.226247 2.780411 2.154400 3.456162 17 C 3.681537 2.447357 1.354038 2.486668 3.782027 18 H 4.604797 3.453409 2.152970 2.786996 4.232039 19 H 4.041036 2.697387 2.139680 3.482281 4.658671 6 7 8 9 10 6 C 0.000000 7 H 2.182811 0.000000 8 H 3.441879 2.491409 0.000000 9 H 2.131473 4.305337 5.010532 0.000000 10 H 1.088238 2.459593 4.306195 2.495006 0.000000 11 O 4.790153 5.966793 4.898739 4.203677 5.697065 12 S 4.932800 5.579987 4.133649 4.950869 5.893042 13 O 4.890419 5.116531 3.826855 5.366809 5.748204 14 C 3.675659 5.301132 4.653492 2.635805 4.573150 15 H 4.040054 5.928880 5.605403 2.431017 4.759950 16 H 4.608135 6.008309 4.931860 3.717294 5.566331 17 C 4.225275 4.578965 2.644973 4.657347 5.311313 18 H 4.930715 5.562042 3.715895 4.936596 6.013662 19 H 4.875671 4.759951 2.434568 5.607423 5.933803 11 12 13 14 15 11 O 0.000000 12 S 1.423967 0.000000 13 O 2.608618 1.416119 0.000000 14 C 2.400385 3.312877 4.327654 0.000000 15 H 2.886680 4.056527 5.053060 1.081969 0.000000 16 H 2.269211 3.121863 4.360850 1.082557 1.801478 17 C 3.045046 2.532596 3.190651 2.934385 4.012429 18 H 2.847503 2.640540 3.676076 2.713829 3.739385 19 H 3.838914 2.980590 3.334200 4.015100 5.091955 16 17 18 19 16 H 0.000000 17 C 2.703385 0.000000 18 H 2.103297 1.081790 0.000000 19 H 3.730803 1.081264 1.802201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869595 0.7799818 0.6689424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8551709378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868074956924E-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=5.80D-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 0.000098803 -0.000202139 -0.000346259 2 6 -0.000073494 0.000046031 -0.000024959 3 6 -0.000559769 0.000325949 0.000485406 4 6 -0.000841681 0.000376938 0.000550819 5 6 -0.000739499 0.000097012 0.000328209 6 6 -0.000194246 -0.000184275 -0.000184367 7 1 0.000042272 -0.000030392 -0.000061965 8 1 0.000012899 0.000004725 -0.000013447 9 1 -0.000086799 0.000006964 0.000039146 10 1 0.000002373 -0.000035293 -0.000040114 11 8 0.003232532 -0.000405661 -0.001017671 12 16 0.002349997 -0.000951518 -0.002940874 13 8 0.000464082 -0.000854351 -0.000396590 14 6 -0.001757456 0.000886351 0.001409380 15 1 -0.000250044 0.000070794 0.000262360 16 1 -0.000104068 0.000060347 0.000018127 17 6 -0.001368478 0.000656216 0.001670973 18 1 -0.000088505 0.000054512 0.000061067 19 1 -0.000138918 0.000077789 0.000200758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232532 RMS 0.000856272 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 = 0.008093604 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.12534 # 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 -2.552407 -1.174163 -0.223921 2 6 0 -1.475184 -1.395294 0.556599 3 6 0 -0.550994 -0.315314 0.930872 4 6 0 -0.840339 1.037297 0.401156 5 6 0 -2.013911 1.187084 -0.470187 6 6 0 -2.827745 0.151822 -0.758245 7 1 0 -3.244411 -1.973774 -0.487141 8 1 0 -1.250412 -2.387353 0.948213 9 1 0 -2.196701 2.184390 -0.871886 10 1 0 -3.701561 0.264937 -1.396981 11 8 0 1.875551 1.113958 -0.487746 12 16 0 2.074986 -0.286291 -0.337952 13 8 0 1.795295 -1.408995 -1.152949 14 6 0 -0.042947 2.097405 0.643897 15 1 0 -0.196900 3.067181 0.189751 16 1 0 0.818093 2.076061 1.299490 17 6 0 0.539384 -0.585965 1.684708 18 1 0 1.174868 0.173337 2.119984 19 1 0 0.771520 -1.581108 2.037755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348524 0.000000 3 C 2.465120 1.469886 0.000000 4 C 2.865737 2.518866 1.481174 0.000000 5 C 2.434360 2.830758 2.521962 1.469335 0.000000 6 C 1.455867 2.439632 2.873139 2.465372 1.347988 7 H 1.089740 2.134056 3.466373 3.954134 3.391967 8 H 2.130943 1.089984 2.186968 3.492228 3.920636 9 H 3.438934 3.921135 3.493825 2.185447 1.090594 10 H 2.183491 3.395525 3.960008 3.466472 2.134822 11 O 4.991183 4.314444 3.153319 2.858686 3.890189 12 S 4.713182 3.825418 2.916596 3.285923 4.348263 13 O 4.452050 3.690362 3.323179 3.917416 4.660025 14 C 4.213508 3.775959 2.482273 1.348550 2.440198 15 H 4.869140 4.656422 3.480792 2.139891 2.696629 16 H 4.923921 4.226265 2.780100 2.153238 3.455761 17 C 3.680762 2.446657 1.352939 2.487191 3.782405 18 H 4.604587 3.453630 2.152062 2.786011 4.231427 19 H 4.040949 2.697412 2.139268 3.483187 4.659537 6 7 8 9 10 6 C 0.000000 7 H 2.182948 0.000000 8 H 3.442004 2.491450 0.000000 9 H 2.131306 4.305352 5.010894 0.000000 10 H 1.088270 2.459394 4.306125 2.494921 0.000000 11 O 4.808313 5.978971 4.908442 4.228076 5.714169 12 S 4.940179 5.582637 4.138473 4.963533 5.898635 13 O 4.895349 5.114773 3.827322 5.378424 5.751263 14 C 3.675105 5.301237 4.654421 2.635113 4.572590 15 H 4.039723 5.929311 5.606879 2.430143 4.759510 16 H 4.607506 6.008090 4.931954 3.716934 5.565824 17 C 4.224915 4.578214 2.644011 4.658026 5.310975 18 H 4.930069 5.562123 3.716472 4.935900 6.013069 19 H 4.876000 4.759936 2.434202 5.608505 5.934117 11 12 13 14 15 11 O 0.000000 12 S 1.422290 0.000000 13 O 2.610408 1.415243 0.000000 14 C 2.434834 3.336416 4.347715 0.000000 15 H 2.927308 4.084814 5.080141 1.081858 0.000000 16 H 2.288683 3.137148 4.372069 1.082427 1.801126 17 C 3.065067 2.557154 3.210450 2.936472 4.015281 18 H 2.859367 2.657616 3.687925 2.713658 3.739235 19 H 3.854921 3.003259 3.355343 4.017170 5.095051 16 17 18 19 16 H 0.000000 17 C 2.704154 0.000000 18 H 2.102583 1.081594 0.000000 19 H 3.731231 1.081129 1.802090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789643 0.7757492 0.6661106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4455419612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909722422767E-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=6.76D-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 0.000113007 -0.000197516 -0.000352909 2 6 -0.000068970 0.000058008 -0.000019150 3 6 -0.000557317 0.000329620 0.000470263 4 6 -0.000833316 0.000358431 0.000535731 5 6 -0.000749411 0.000096677 0.000350956 6 6 -0.000201368 -0.000176296 -0.000163696 7 1 0.000045539 -0.000029899 -0.000063248 8 1 0.000013437 0.000006336 -0.000012065 9 1 -0.000089345 0.000007454 0.000044709 10 1 0.000000212 -0.000033458 -0.000035893 11 8 0.003028579 -0.000394187 -0.000890752 12 16 0.002221280 -0.000936321 -0.002677278 13 8 0.000439180 -0.000780938 -0.000405892 14 6 -0.001596172 0.000780903 0.001250689 15 1 -0.000219195 0.000060380 0.000225442 16 1 -0.000099157 0.000056306 0.000027000 17 6 -0.001238474 0.000659984 0.001477911 18 1 -0.000085638 0.000058058 0.000061070 19 1 -0.000122871 0.000076458 0.000177111 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028579 RMS 0.000793317 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 = 0.007242335 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.39103 # 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 -2.551372 -1.175839 -0.226715 2 6 0 -1.475846 -1.394869 0.556367 3 6 0 -0.555174 -0.312766 0.934782 4 6 0 -0.846781 1.040461 0.405442 5 6 0 -2.020077 1.187885 -0.467352 6 6 0 -2.829428 0.150501 -0.759514 7 1 0 -3.240219 -1.976990 -0.493387 8 1 0 -1.249120 -2.386842 0.947125 9 1 0 -2.205367 2.185394 -0.867397 10 1 0 -3.701950 0.261747 -1.400392 11 8 0 1.893350 1.111505 -0.492779 12 16 0 2.081538 -0.289064 -0.345671 13 8 0 1.797881 -1.413518 -1.155454 14 6 0 -0.055592 2.103084 0.653532 15 1 0 -0.216858 3.075642 0.208211 16 1 0 0.810655 2.080159 1.301999 17 6 0 0.529554 -0.580650 1.696020 18 1 0 1.167990 0.179700 2.124668 19 1 0 0.761060 -1.574296 2.053287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348312 0.000000 3 C 2.465517 1.470300 0.000000 4 C 2.866573 2.519789 1.482045 0.000000 5 C 2.434619 2.831043 2.522672 1.469737 0.000000 6 C 1.456148 2.439650 2.873584 2.465774 1.347803 7 H 1.089710 2.133977 3.466810 3.954927 3.392029 8 H 2.130795 1.090003 2.187123 3.493093 3.920943 9 H 3.439197 3.921426 3.494537 2.185577 1.090592 10 H 2.183576 3.395412 3.960468 3.466905 2.134712 11 O 5.005825 4.328291 3.172026 2.884470 3.914255 12 S 4.718514 3.832944 2.931275 3.302554 4.361127 13 O 4.453655 3.694316 3.334308 3.930985 4.670929 14 C 4.213678 3.776538 2.482944 1.347848 2.439912 15 H 4.869723 4.657439 3.481906 2.139548 2.696593 16 H 4.923588 4.226095 2.779645 2.152181 3.455402 17 C 3.680118 2.446098 1.351992 2.487547 3.782660 18 H 4.604361 3.453796 2.151197 2.784951 4.230695 19 H 4.040963 2.697539 2.138922 3.483891 4.660256 6 7 8 9 10 6 C 0.000000 7 H 2.183069 0.000000 8 H 3.442106 2.491491 0.000000 9 H 2.131168 4.305373 5.011211 0.000000 10 H 1.088300 2.459227 4.306070 2.494847 0.000000 11 O 4.826936 5.991021 4.918015 4.253594 5.731775 12 S 4.947936 5.584981 4.143100 4.977218 5.904623 13 O 4.900501 5.112561 3.827847 5.390838 5.754533 14 C 3.674703 5.301346 4.655119 2.634679 4.572205 15 H 4.039611 5.929759 5.608056 2.429741 4.759357 16 H 4.606910 6.007783 4.931806 3.716685 5.565353 17 C 4.224570 4.577604 2.643266 4.658530 5.310653 18 H 4.929372 5.562178 3.717010 4.935058 6.012413 19 H 4.876308 4.760036 2.434061 5.609399 5.934427 11 12 13 14 15 11 O 0.000000 12 S 1.420792 0.000000 13 O 2.612277 1.414428 0.000000 14 C 2.468934 3.359777 4.367411 0.000000 15 H 2.966851 4.112257 5.106008 1.081752 0.000000 16 H 2.309058 3.153281 4.384001 1.082322 1.800873 17 C 3.084505 2.581120 3.230050 2.937959 4.017360 18 H 2.871487 2.675236 3.700582 2.713080 3.738596 19 H 3.870150 3.024977 3.375924 4.018626 5.097309 16 17 18 19 16 H 0.000000 17 C 2.704473 0.000000 18 H 2.101480 1.081421 0.000000 19 H 3.731211 1.081003 1.801995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712610 0.7714649 0.6632090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0379023845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948018576935E-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 0.000123203 -0.000189679 -0.000350781 2 6 -0.000061809 0.000066270 -0.000016693 3 6 -0.000544286 0.000326670 0.000446991 4 6 -0.000812850 0.000338121 0.000512425 5 6 -0.000748549 0.000094828 0.000364730 6 6 -0.000206485 -0.000165474 -0.000139612 7 1 0.000047707 -0.000028560 -0.000062907 8 1 0.000013971 0.000007534 -0.000011110 9 1 -0.000090431 0.000007415 0.000048769 10 1 -0.000002042 -0.000031305 -0.000031128 11 8 0.002813786 -0.000386030 -0.000773156 12 16 0.002080653 -0.000913554 -0.002396111 13 8 0.000409901 -0.000699257 -0.000412536 14 6 -0.001441585 0.000688803 0.001093905 15 1 -0.000191232 0.000051926 0.000190743 16 1 -0.000093489 0.000052579 0.000031936 17 6 -0.001108182 0.000647070 0.001291480 18 1 -0.000081508 0.000059452 0.000059506 19 1 -0.000106774 0.000073192 0.000153550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813786 RMS 0.000728342 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 = 0.006572230 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.65671 # 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 -2.550188 -1.177576 -0.229737 2 6 0 -1.476468 -1.394341 0.556138 3 6 0 -0.559638 -0.309992 0.938796 4 6 0 -0.853649 1.043693 0.409897 5 6 0 -2.026742 1.188766 -0.464142 6 6 0 -2.831330 0.149121 -0.760683 7 1 0 -3.235542 -1.980431 -0.500148 8 1 0 -1.247649 -2.386203 0.946003 9 1 0 -2.214898 2.186547 -0.862155 10 1 0 -3.702619 0.258475 -1.403609 11 8 0 1.911398 1.108926 -0.497550 12 16 0 2.088238 -0.292046 -0.353180 13 8 0 1.800510 -1.417916 -1.158229 14 6 0 -0.068047 2.108598 0.662708 15 1 0 -0.235955 3.083522 0.225325 16 1 0 0.802691 2.084451 1.304946 17 6 0 0.519991 -0.574995 1.706808 18 1 0 1.160700 0.186495 2.129619 19 1 0 0.751159 -1.567183 2.067966 --------------------------------------------------------------------- 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 2.867302 2.520576 1.482781 0.000000 5 C 2.434855 2.831292 2.523273 1.470081 0.000000 6 C 1.456389 2.439661 2.873952 2.466119 1.347650 7 H 1.089682 2.133913 3.467188 3.955620 3.392095 8 H 2.130669 1.090020 2.187250 3.493828 3.921211 9 H 3.439433 3.921682 3.495142 2.185688 1.090589 10 H 2.183647 3.395314 3.960852 3.467276 2.134620 11 O 5.020516 4.342148 3.190993 2.910876 3.939091 12 S 4.723813 3.840449 2.946315 3.319817 4.374721 13 O 4.455158 3.698405 3.345938 3.945009 4.682350 14 C 4.213838 3.776982 2.483438 1.347259 2.439747 15 H 4.870289 4.658279 3.482779 2.139279 2.696735 16 H 4.923198 4.225787 2.779094 2.151221 3.455085 17 C 3.679581 2.445653 1.351172 2.487773 3.782819 18 H 4.604123 3.453917 2.150377 2.783852 4.229885 19 H 4.041056 2.697744 2.138631 3.484433 4.660854 6 7 8 9 10 6 C 0.000000 7 H 2.183176 0.000000 8 H 3.442193 2.491531 0.000000 9 H 2.131054 4.305400 5.011491 0.000000 10 H 1.088327 2.459086 4.306028 2.494784 0.000000 11 O 4.846023 6.002927 4.927408 4.280248 5.749904 12 S 4.956092 5.587028 4.147470 4.991940 5.911049 13 O 4.905873 5.109923 3.828399 5.404009 5.758031 14 C 3.674415 5.301455 4.655637 2.634436 4.571951 15 H 4.039665 5.930216 5.608992 2.429690 4.759419 16 H 4.606348 6.007409 4.931478 3.716530 5.564915 17 C 4.224241 4.577110 2.642697 4.658895 5.310348 18 H 4.928646 5.562211 3.717508 4.934124 6.011718 19 H 4.876596 4.760229 2.434097 5.610133 5.934728 11 12 13 14 15 11 O 0.000000 12 S 1.419450 0.000000 13 O 2.614140 1.413674 0.000000 14 C 2.502747 3.383000 4.386755 0.000000 15 H 3.005446 4.138962 5.130727 1.081653 0.000000 16 H 2.330208 3.170135 4.396527 1.082237 1.800697 17 C 3.103353 2.604422 3.249413 2.938980 4.018829 18 H 2.883825 2.693255 3.713952 2.712218 3.737612 19 H 3.884532 3.045604 3.395844 4.019604 5.098899 16 17 18 19 16 H 0.000000 17 C 2.704453 0.000000 18 H 2.100118 1.081270 0.000000 19 H 3.730856 1.080884 1.801919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638663 0.7671388 0.6602377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6327944917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982999310935E-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=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-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 0.000128836 -0.000179266 -0.000340799 2 6 -0.000052226 0.000071356 -0.000017980 3 6 -0.000522269 0.000318469 0.000416828 4 6 -0.000782810 0.000317084 0.000482627 5 6 -0.000738745 0.000091426 0.000370269 6 6 -0.000210392 -0.000152888 -0.000113252 7 1 0.000048747 -0.000026551 -0.000061077 8 1 0.000014600 0.000008380 -0.000010697 9 1 -0.000090200 0.000006857 0.000051362 10 1 -0.000004348 -0.000028989 -0.000026073 11 8 0.002598989 -0.000379725 -0.000666624 12 16 0.001936134 -0.000885353 -0.002113819 13 8 0.000378417 -0.000615623 -0.000416267 14 6 -0.001298755 0.000610475 0.000945712 15 1 -0.000166857 0.000045113 0.000159658 16 1 -0.000087469 0.000049306 0.000033757 17 6 -0.000983523 0.000622101 0.001118171 18 1 -0.000076570 0.000059147 0.000056884 19 1 -0.000091557 0.000068681 0.000131320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598989 RMS 0.000664460 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 = 0.006072827 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.92239 # 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 -2.548873 -1.179362 -0.232945 2 6 0 -1.477022 -1.393721 0.555874 3 6 0 -0.564331 -0.307013 0.942862 4 6 0 -0.860905 1.046998 0.414478 5 6 0 -2.033902 1.189721 -0.460572 6 6 0 -2.833479 0.147696 -0.761708 7 1 0 -3.230431 -1.984063 -0.507335 8 1 0 -1.245951 -2.385453 0.944781 9 1 0 -2.225283 2.187831 -0.856201 10 1 0 -3.703620 0.255138 -1.406550 11 8 0 1.929689 1.106189 -0.502062 12 16 0 2.095080 -0.295242 -0.360420 13 8 0 1.803168 -1.422145 -1.161293 14 6 0 -0.080360 2.114007 0.671395 15 1 0 -0.254333 3.090923 0.241112 16 1 0 0.794274 2.088977 1.308169 17 6 0 0.510706 -0.569055 1.717056 18 1 0 1.153065 0.193663 2.134785 19 1 0 0.741853 -1.559844 2.081723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466156 1.470952 0.000000 4 C 2.867939 2.521250 1.483405 0.000000 5 C 2.435070 2.831510 2.523783 1.470376 0.000000 6 C 1.456597 2.439665 2.874257 2.466416 1.347524 7 H 1.089657 2.133860 3.467514 3.956226 3.392163 8 H 2.130563 1.090034 2.187355 3.494453 3.921447 9 H 3.439644 3.921908 3.495660 2.185785 1.090584 10 H 2.183708 3.395229 3.961173 3.467595 2.134544 11 O 5.035244 4.355968 3.210153 2.937850 3.964688 12 S 4.729082 3.847878 2.961613 3.337652 4.389036 13 O 4.456572 3.702583 3.357982 3.959420 4.694247 14 C 4.213985 3.777323 2.483800 1.346761 2.439668 15 H 4.870829 4.658977 3.483463 2.139068 2.696997 16 H 4.922775 4.225390 2.778493 2.150354 3.454806 17 C 3.679131 2.445298 1.350462 2.487901 3.782907 18 H 4.603878 3.453998 2.149606 2.782752 4.229038 19 H 4.041204 2.698003 2.138388 3.484847 4.661350 6 7 8 9 10 6 C 0.000000 7 H 2.183271 0.000000 8 H 3.442265 2.491568 0.000000 9 H 2.130958 4.305430 5.011741 0.000000 10 H 1.088352 2.458966 4.305997 2.494727 0.000000 11 O 4.865582 6.014692 4.936558 4.308034 5.768584 12 S 4.964667 5.588807 4.151508 5.007693 5.917958 13 O 4.911473 5.106910 3.828922 5.417881 5.761784 14 C 3.674211 5.301559 4.656016 2.634331 4.571790 15 H 4.039830 5.930667 5.609737 2.429880 4.759627 16 H 4.605817 6.006992 4.931034 3.716449 5.564505 17 C 4.223929 4.576709 2.642264 4.659153 5.310062 18 H 4.927912 5.562223 3.717960 4.933147 6.011008 19 H 4.876863 4.760485 2.434262 5.610736 5.935018 11 12 13 14 15 11 O 0.000000 12 S 1.418247 0.000000 13 O 2.615925 1.412982 0.000000 14 C 2.536335 3.406122 4.405768 0.000000 15 H 3.043259 4.165056 5.154399 1.081561 0.000000 16 H 2.352016 3.187600 4.409545 1.082170 1.800578 17 C 3.121607 2.626998 3.268503 2.939658 4.019842 18 H 2.896344 2.711544 3.727949 2.711193 3.736426 19 H 3.898029 3.065045 3.415041 4.020229 5.099987 16 17 18 19 16 H 0.000000 17 C 2.704206 0.000000 18 H 2.098628 1.081139 0.000000 19 H 3.730285 1.080775 1.801860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567965 0.7627810 0.6571975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2307301264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101481346928E-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 0.000129811 -0.000166922 -0.000324288 2 6 -0.000040524 0.000073824 -0.000022866 3 6 -0.000493224 0.000306328 0.000381329 4 6 -0.000745690 0.000296024 0.000448028 5 6 -0.000721672 0.000086636 0.000368503 6 6 -0.000213758 -0.000139447 -0.000085599 7 1 0.000048707 -0.000024070 -0.000058006 8 1 0.000015384 0.000008937 -0.000010860 9 1 -0.000088816 0.000005843 0.000052597 10 1 -0.000006689 -0.000026629 -0.000020917 11 8 0.002391282 -0.000374033 -0.000571138 12 16 0.001792898 -0.000853140 -0.001842472 13 8 0.000346510 -0.000534590 -0.000416606 14 6 -0.001169772 0.000544557 0.000810222 15 1 -0.000146100 0.000039574 0.000132762 16 1 -0.000081419 0.000046468 0.000033350 17 6 -0.000867929 0.000589485 0.000961240 18 1 -0.000071254 0.000057611 0.000053591 19 1 -0.000077745 0.000063545 0.000111133 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391282 RMS 0.000603654 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 = 0.005742711 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.18808 # 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 -2.547451 -1.181182 -0.236288 2 6 0 -1.477476 -1.393019 0.555529 3 6 0 -0.569196 -0.303848 0.946921 4 6 0 -0.868507 1.050376 0.419136 5 6 0 -2.041546 1.190739 -0.456670 6 6 0 -2.835902 0.146240 -0.762544 7 1 0 -3.224950 -1.987846 -0.514837 8 1 0 -1.243973 -2.384610 0.943377 9 1 0 -2.236496 2.189220 -0.849593 10 1 0 -3.705016 0.251752 -1.409127 11 8 0 1.948216 1.103268 -0.506312 12 16 0 2.102053 -0.298656 -0.367342 13 8 0 1.805846 -1.426172 -1.164655 14 6 0 -0.092576 2.119362 0.679576 15 1 0 -0.272140 3.097940 0.255630 16 1 0 0.785464 2.093772 1.311531 17 6 0 0.501710 -0.562878 1.726753 18 1 0 1.145142 0.201152 2.140119 19 1 0 0.733155 -1.552340 2.094523 --------------------------------------------------------------------- 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 2.868498 2.521830 1.483936 0.000000 5 C 2.435265 2.831700 2.524217 1.470632 0.000000 6 C 1.456777 2.439663 2.874509 2.466672 1.347419 7 H 1.089635 2.133816 3.467797 3.956757 3.392231 8 H 2.130470 1.090048 2.187443 3.494987 3.921655 9 H 3.439832 3.922106 3.496104 2.185871 1.090578 10 H 2.183760 3.395156 3.961441 3.467871 2.134480 11 O 5.050014 4.369705 3.229431 2.965330 3.991029 12 S 4.734333 3.855172 2.977060 3.355989 4.404053 13 O 4.457923 3.706795 3.370339 3.974147 4.706579 14 C 4.214119 3.777585 2.484066 1.346339 2.439647 15 H 4.871335 4.659559 3.484005 2.138903 2.697329 16 H 4.922335 4.224943 2.777882 2.149573 3.454560 17 C 3.678752 2.445011 1.349843 2.487961 3.782943 18 H 4.603628 3.454045 2.148884 2.781680 4.228188 19 H 4.041387 2.698290 2.138186 3.485164 4.661762 6 7 8 9 10 6 C 0.000000 7 H 2.183356 0.000000 8 H 3.442326 2.491602 0.000000 9 H 2.130876 4.305461 5.011963 0.000000 10 H 1.088376 2.458865 4.305975 2.494677 0.000000 11 O 4.885626 6.026335 4.945399 4.336928 5.787848 12 S 4.973682 5.590356 4.155127 5.024450 5.925396 13 O 4.917316 5.103592 3.829334 5.432389 5.765829 14 C 3.674065 5.301655 4.656294 2.634318 4.571692 15 H 4.040060 5.931099 5.610331 2.430223 4.759920 16 H 4.605318 6.006551 4.930524 3.716424 5.564119 17 C 4.223637 4.576381 2.641931 4.659333 5.309794 18 H 4.927187 5.562213 3.718363 4.932167 6.010303 19 H 4.877107 4.760779 2.434511 5.611231 5.935290 11 12 13 14 15 11 O 0.000000 12 S 1.417170 0.000000 13 O 2.617585 1.412352 0.000000 14 C 2.569749 3.429175 4.424477 0.000000 15 H 3.080463 4.190674 5.177144 1.081476 0.000000 16 H 2.374372 3.205579 4.422972 1.082116 1.800501 17 C 3.139268 2.648801 3.287292 2.940096 4.020527 18 H 2.909010 2.729990 3.742491 2.710103 3.735153 19 H 3.910623 3.083242 3.433486 4.020609 5.100710 16 17 18 19 16 H 0.000000 17 C 2.703834 0.000000 18 H 2.097126 1.081026 0.000000 19 H 3.729604 1.080673 1.801817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500680 0.7584010 0.6540894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8322236505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104367335726E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.09D-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 0.000126498 -0.000153293 -0.000302874 2 6 -0.000027229 0.000074182 -0.000030749 3 6 -0.000459208 0.000291458 0.000342270 4 6 -0.000703837 0.000275375 0.000410270 5 6 -0.000698860 0.000080794 0.000360596 6 6 -0.000217006 -0.000125910 -0.000057574 7 1 0.000047685 -0.000021317 -0.000053996 8 1 0.000016324 0.000009278 -0.000011549 9 1 -0.000086466 0.000004481 0.000052657 10 1 -0.000009057 -0.000024317 -0.000015795 11 8 0.002194964 -0.000368026 -0.000485831 12 16 0.001654176 -0.000817837 -0.001590210 13 8 0.000315527 -0.000459204 -0.000413152 14 6 -0.001054815 0.000488965 0.000689452 15 1 -0.000128634 0.000034982 0.000110069 16 1 -0.000075544 0.000043949 0.000031503 17 6 -0.000763089 0.000552909 0.000821722 18 1 -0.000065883 0.000055256 0.000049911 19 1 -0.000065546 0.000058274 0.000093280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194964 RMS 0.000547065 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 = 0.005573429 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.45376 # 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 -2.545954 -1.183017 -0.239710 2 6 0 -1.477794 -1.392246 0.555054 3 6 0 -0.574174 -0.300519 0.950904 4 6 0 -0.876411 1.053825 0.423816 5 6 0 -2.049655 1.191809 -0.452469 6 6 0 -2.838633 0.144767 -0.763141 7 1 0 -3.219179 -1.991741 -0.522536 8 1 0 -1.241652 -2.383695 0.941702 9 1 0 -2.248493 2.190687 -0.842405 10 1 0 -3.706871 0.248335 -1.411250 11 8 0 1.966972 1.100150 -0.510290 12 16 0 2.109146 -0.302286 -0.373909 13 8 0 1.808533 -1.429974 -1.168315 14 6 0 -0.104734 2.124701 0.687245 15 1 0 -0.289515 3.104659 0.268964 16 1 0 0.776311 2.098860 1.314919 17 6 0 0.493008 -0.556503 1.735897 18 1 0 1.136980 0.208919 2.145576 19 1 0 0.725063 -1.544714 2.106360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 2.466633 1.471427 0.000000 4 C 2.868990 2.522330 1.484390 0.000000 5 C 2.435442 2.831866 2.524587 1.470855 0.000000 6 C 1.456933 2.439658 2.874718 2.466895 1.347331 7 H 1.089614 2.133780 3.468041 3.957224 3.392299 8 H 2.130390 1.090060 2.187518 3.495447 3.921837 9 H 3.440001 3.922279 3.496484 2.185951 1.090571 10 H 2.183806 3.395091 3.961667 3.468110 2.134426 11 O 5.064836 4.383311 3.248751 2.993247 4.018089 12 S 4.739583 3.862270 2.992547 3.374752 4.419741 13 O 4.459243 3.710979 3.382905 3.989118 4.719300 14 C 4.214238 3.777789 2.484267 1.345978 2.439662 15 H 4.871800 4.660044 3.484438 2.138772 2.697694 16 H 4.921893 4.224477 2.777289 2.148872 3.454342 17 C 3.678428 2.444774 1.349304 2.487975 3.782945 18 H 4.603376 3.454061 2.148212 2.780659 4.227357 19 H 4.041586 2.698588 2.138017 3.485409 4.662105 6 7 8 9 10 6 C 0.000000 7 H 2.183432 0.000000 8 H 3.442377 2.491633 0.000000 9 H 2.130806 4.305491 5.012159 0.000000 10 H 1.088398 2.458780 4.305958 2.494631 0.000000 11 O 4.906173 6.037889 4.953860 4.366889 5.807738 12 S 4.983159 5.591726 4.158238 5.042164 5.933407 13 O 4.923426 5.100049 3.829540 5.447464 5.770218 14 C 3.673957 5.301739 4.656497 2.634366 4.571633 15 H 4.040322 5.931501 5.610809 2.430655 4.760256 16 H 4.604848 6.006097 4.929986 3.716439 5.563755 17 C 4.223364 4.576108 2.641670 4.659455 5.309547 18 H 4.926485 5.562180 3.718716 4.931213 6.009614 19 H 4.877326 4.761089 2.434807 5.611637 5.935541 11 12 13 14 15 11 O 0.000000 12 S 1.416205 0.000000 13 O 2.619089 1.411783 0.000000 14 C 2.603030 3.452185 4.442906 0.000000 15 H 3.117215 4.215938 5.199084 1.081397 0.000000 16 H 2.397183 3.223987 4.436733 1.082073 1.800455 17 C 3.156331 2.669796 3.305753 2.940378 4.020988 18 H 2.921782 2.748499 3.757503 2.709023 3.733882 19 H 3.922308 3.100169 3.451168 4.020828 5.101182 16 17 18 19 16 H 0.000000 17 C 2.703411 0.000000 18 H 2.095698 1.080929 0.000000 19 H 3.728892 1.080580 1.801788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436971 0.7540081 0.6509154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4378057355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106982087851E-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 0.000119542 -0.000138990 -0.000278254 2 6 -0.000012974 0.000072938 -0.000040731 3 6 -0.000422297 0.000274840 0.000301496 4 6 -0.000659304 0.000255420 0.000370982 5 6 -0.000671734 0.000074300 0.000347873 6 6 -0.000220297 -0.000112884 -0.000030042 7 1 0.000045840 -0.000018475 -0.000049398 8 1 0.000017368 0.000009492 -0.000012658 9 1 -0.000083344 0.000002905 0.000051750 10 1 -0.000011398 -0.000022122 -0.000010845 11 8 0.002012253 -0.000361187 -0.000409589 12 16 0.001521909 -0.000780151 -0.001361829 13 8 0.000286412 -0.000391090 -0.000405720 14 6 -0.000952949 0.000441590 0.000583793 15 1 -0.000113968 0.000031079 0.000091256 16 1 -0.000069973 0.000041633 0.000028839 17 6 -0.000669428 0.000515095 0.000699235 18 1 -0.000060677 0.000052413 0.000046041 19 1 -0.000054982 0.000053196 0.000077802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012253 RMS 0.000495225 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 = 0.005554899 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.71945 # 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 -2.544418 -1.184854 -0.243156 2 6 0 -1.477945 -1.391414 0.554398 3 6 0 -0.579207 -0.297045 0.954744 4 6 0 -0.884570 1.057337 0.428462 5 6 0 -2.058206 1.192918 -0.448004 6 6 0 -2.841705 0.143289 -0.763453 7 1 0 -3.213202 -1.995709 -0.530312 8 1 0 -1.238927 -2.382725 0.939661 9 1 0 -2.261222 2.192200 -0.834716 10 1 0 -3.709253 0.244903 -1.412829 11 8 0 1.985950 1.096825 -0.513977 12 16 0 2.116344 -0.306126 -0.380099 13 8 0 1.811224 -1.433542 -1.172261 14 6 0 -0.116864 2.130055 0.694408 15 1 0 -0.306578 3.111149 0.281214 16 1 0 0.766858 2.104249 1.318249 17 6 0 0.484603 -0.549959 1.744485 18 1 0 1.128619 0.216932 2.151116 19 1 0 0.717567 -1.536997 2.117248 --------------------------------------------------------------------- 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 2.869423 2.522763 1.484780 0.000000 5 C 2.435603 2.832010 2.524902 1.471053 0.000000 6 C 1.457070 2.439649 2.874890 2.467088 1.347256 7 H 1.089594 2.133748 3.468253 3.957633 3.392364 8 H 2.130319 1.090071 2.187583 3.495843 3.921996 9 H 3.440151 3.922429 3.496811 2.186025 1.090563 10 H 2.183845 3.395033 3.961856 3.468319 2.134379 11 O 5.079728 4.396741 3.268034 3.021529 4.045835 12 S 4.744852 3.869115 3.007970 3.393860 4.436058 13 O 4.460572 3.715072 3.395576 4.004260 4.732370 14 C 4.214341 3.777948 2.484422 1.345669 2.439701 15 H 4.872221 4.660451 3.484789 2.138668 2.698068 16 H 4.921456 4.224011 2.776732 2.148246 3.454151 17 C 3.678148 2.444575 1.348831 2.487961 3.782922 18 H 4.603124 3.454050 2.147591 2.779703 4.226562 19 H 4.041789 2.698883 2.137877 3.485600 4.662389 6 7 8 9 10 6 C 0.000000 7 H 2.183502 0.000000 8 H 3.442418 2.491659 0.000000 9 H 2.130745 4.305521 5.012329 0.000000 10 H 1.088418 2.458709 4.305944 2.494589 0.000000 11 O 4.927243 6.049398 4.961871 4.397862 5.828296 12 S 4.993114 5.592970 4.160754 5.060770 5.942032 13 O 4.929835 5.096370 3.829437 5.463036 5.775008 14 C 3.673875 5.301809 4.656647 2.634455 4.571598 15 H 4.040592 5.931866 5.611192 2.431131 4.760603 16 H 4.604408 6.005639 4.929446 3.716485 5.563409 17 C 4.223111 4.575877 2.641463 4.659535 5.309318 18 H 4.925810 5.562126 3.719020 4.930304 6.008951 19 H 4.877522 4.761400 2.435125 5.611968 5.935769 11 12 13 14 15 11 O 0.000000 12 S 1.415344 0.000000 13 O 2.620425 1.411271 0.000000 14 C 2.636206 3.475163 4.461076 0.000000 15 H 3.153651 4.240950 5.220335 1.081326 0.000000 16 H 2.420359 3.242746 4.450764 1.082039 1.800431 17 C 3.172789 2.689961 3.323861 2.940561 4.021298 18 H 2.934612 2.766991 3.772910 2.708000 3.732668 19 H 3.933085 3.115824 3.468091 4.020948 5.101485 16 17 18 19 16 H 0.000000 17 C 2.702992 0.000000 18 H 2.094398 1.080846 0.000000 19 H 3.728203 1.080495 1.801771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376999 0.7496109 0.6476779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0480205985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109350511394E-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=1.91D-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 0.000109818 -0.000124552 -0.000252069 2 6 0.000001462 0.000070558 -0.000051761 3 6 -0.000384310 0.000257326 0.000260713 4 6 -0.000613812 0.000236321 0.000331624 5 6 -0.000641586 0.000067568 0.000331761 6 6 -0.000223499 -0.000100819 -0.000003831 7 1 0.000043356 -0.000015687 -0.000044526 8 1 0.000018432 0.000009654 -0.000014046 9 1 -0.000079652 0.000001241 0.000050124 10 1 -0.000013648 -0.000020099 -0.000006174 11 8 0.001843866 -0.000353286 -0.000341352 12 16 0.001397247 -0.000740578 -0.001159357 13 8 0.000259704 -0.000330937 -0.000394487 14 6 -0.000862714 0.000400571 0.000492502 15 1 -0.000101599 0.000027681 0.000075823 16 1 -0.000064741 0.000039419 0.000025779 17 6 -0.000586611 0.000477818 0.000592612 18 1 -0.000055771 0.000049307 0.000042113 19 1 -0.000045942 0.000048492 0.000064552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843866 RMS 0.000448244 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 = 0.005666301 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.98513 # 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 -2.542880 -1.186676 -0.246578 2 6 0 -1.477900 -1.390531 0.553517 3 6 0 -0.584242 -0.293448 0.958381 4 6 0 -0.892942 1.060905 0.433023 5 6 0 -2.067173 1.194053 -0.443313 6 6 0 -2.845148 0.141817 -0.763437 7 1 0 -3.207100 -1.999713 -0.538055 8 1 0 -1.235742 -2.381716 0.937172 9 1 0 -2.274624 2.193733 -0.826606 10 1 0 -3.712221 0.241472 -1.413783 11 8 0 2.005138 1.093295 -0.517348 12 16 0 2.123633 -0.310166 -0.385898 13 8 0 1.813918 -1.436870 -1.176475 14 6 0 -0.128985 2.135440 0.701072 15 1 0 -0.323426 3.117464 0.292482 16 1 0 0.757145 2.109936 1.321451 17 6 0 0.476495 -0.543268 1.752518 18 1 0 1.120095 0.225169 2.156696 19 1 0 0.710652 -1.529207 2.127212 --------------------------------------------------------------------- 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 2.869804 2.523139 1.485115 0.000000 5 C 2.435749 2.832135 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875032 2.467255 1.347192 7 H 1.089576 2.133722 3.468436 3.957993 3.392426 8 H 2.130257 1.090082 2.187639 3.496186 3.922134 9 H 3.440285 3.922557 3.497090 2.186095 1.090555 10 H 2.183880 3.394980 3.962014 3.468501 2.134340 11 O 5.094709 4.409954 3.287206 3.050102 4.074230 12 S 4.750161 3.875659 3.023236 3.413237 4.452957 13 O 4.461950 3.719017 3.408255 4.019509 4.745751 14 C 4.214426 3.778071 2.484545 1.345402 2.439754 15 H 4.872595 4.660790 3.485078 2.138583 2.698436 16 H 4.921030 4.223555 2.776219 2.147687 3.453984 17 C 3.677905 2.444405 1.348416 2.487930 3.782883 18 H 4.602871 3.454019 2.147018 2.778816 4.225808 19 H 4.041989 2.699168 2.137760 3.485752 4.662623 6 7 8 9 10 6 C 0.000000 7 H 2.183565 0.000000 8 H 3.442452 2.491681 0.000000 9 H 2.130692 4.305550 5.012476 0.000000 10 H 1.088438 2.458649 4.305932 2.494551 0.000000 11 O 4.948853 6.060904 4.969369 4.429782 5.849563 12 S 5.003559 5.594143 4.162599 5.080196 5.951306 13 O 4.936573 5.092642 3.828924 5.479039 5.780256 14 C 3.673808 5.301861 4.656754 2.634571 4.571576 15 H 4.040857 5.932189 5.611499 2.431627 4.760945 16 H 4.603995 6.005183 4.928916 3.716557 5.563084 17 C 4.222876 4.575678 2.641294 4.659583 5.309107 18 H 4.925167 5.562050 3.719282 4.929447 6.008316 19 H 4.877693 4.761702 2.435450 5.612236 5.935971 11 12 13 14 15 11 O 0.000000 12 S 1.414575 0.000000 13 O 2.621593 1.410815 0.000000 14 C 2.669287 3.498111 4.479002 0.000000 15 H 3.189874 4.265787 5.240996 1.081260 0.000000 16 H 2.443814 3.261782 4.465002 1.082011 1.800423 17 C 3.188633 2.709285 3.341590 2.940684 4.021510 18 H 2.947449 2.785400 3.788640 2.707060 3.731543 19 H 3.942957 3.130223 3.484260 4.021008 5.101676 16 17 18 19 16 H 0.000000 17 C 2.702606 0.000000 18 H 2.093254 1.080776 0.000000 19 H 3.727569 1.080416 1.801762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320908 0.7452175 0.6443802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6634151093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111496805693E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098283 -0.000110434 -0.000225721 2 6 0.000015297 0.000067469 -0.000062832 3 6 -0.000346749 0.000239555 0.000221382 4 6 -0.000568713 0.000218201 0.000293445 5 6 -0.000609598 0.000060934 0.000313649 6 6 -0.000226311 -0.000089989 0.000020328 7 1 0.000040434 -0.000013054 -0.000039659 8 1 0.000019406 0.000009842 -0.000015552 9 1 -0.000075582 -0.000000404 0.000048024 10 1 -0.000015714 -0.000018276 -0.000001875 11 8 0.001689501 -0.000344309 -0.000280266 12 16 0.001280814 -0.000699652 -0.000982798 13 8 0.000235645 -0.000278610 -0.000379857 14 6 -0.000782472 0.000364453 0.000414134 15 1 -0.000091063 0.000024661 0.000063218 16 1 -0.000059840 0.000037239 0.000022568 17 6 -0.000513843 0.000442055 0.000500296 18 1 -0.000051224 0.000046082 0.000038215 19 1 -0.000038270 0.000044237 0.000053302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689501 RMS 0.000405953 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 = 0.005886589 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 4.25081 # 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 -2.541375 -1.188472 -0.249931 2 6 0 -1.477638 -1.389605 0.552375 3 6 0 -0.589237 -0.289745 0.961763 4 6 0 -0.901485 1.064518 0.437453 5 6 0 -2.076530 1.195203 -0.438427 6 6 0 -2.848988 0.140357 -0.763059 7 1 0 -3.200952 -2.003723 -0.545676 8 1 0 -1.232057 -2.380680 0.934164 9 1 0 -2.288643 2.195261 -0.818142 10 1 0 -3.715826 0.238052 -1.414045 11 8 0 2.024523 1.089562 -0.520377 12 16 0 2.130997 -0.314391 -0.391307 13 8 0 1.816615 -1.439964 -1.180929 14 6 0 -0.141106 2.140864 0.707248 15 1 0 -0.340129 3.123643 0.302859 16 1 0 0.747216 2.115904 1.324466 17 6 0 0.468684 -0.536451 1.759998 18 1 0 1.111440 0.233608 2.162272 19 1 0 0.704298 -1.521357 2.136283 --------------------------------------------------------------------- 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 2.523466 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 1.089560 2.133698 3.468594 3.958306 3.392485 8 H 2.130201 1.090093 2.187690 3.496482 3.922255 9 H 3.440404 3.922666 3.497327 2.186162 1.090546 10 H 2.183911 3.394932 3.962145 3.468660 2.134306 11 O 5.109795 4.422917 3.306202 3.078894 4.103231 12 S 4.755530 3.881863 3.038269 3.432809 4.470388 13 O 4.463416 3.722765 3.420856 4.034805 4.759410 14 C 4.214495 3.778164 2.484646 1.345172 2.439818 15 H 4.872925 4.661073 3.485316 2.138512 2.698791 16 H 4.920616 4.223115 2.775755 2.147189 3.453842 17 C 3.677690 2.444257 1.348051 2.487889 3.782831 18 H 4.602618 3.453971 2.146491 2.777999 4.225098 19 H 4.042181 2.699439 2.137662 3.485874 4.662814 6 7 8 9 10 6 C 0.000000 7 H 2.183623 0.000000 8 H 3.442479 2.491701 0.000000 9 H 2.130645 4.305578 5.012603 0.000000 10 H 1.088456 2.458600 4.305921 2.494517 0.000000 11 O 4.971015 6.072449 4.976302 4.462581 5.871568 12 S 5.014503 5.595297 4.163719 5.100368 5.961252 13 O 4.943671 5.088944 3.827920 5.495418 5.786016 14 C 3.673752 5.301894 4.656826 2.634709 4.571565 15 H 4.041108 5.932470 5.611743 2.432128 4.761274 16 H 4.603611 6.004731 4.928401 3.716653 5.562780 17 C 4.222657 4.575505 2.641156 4.659604 5.308910 18 H 4.924555 5.561956 3.719507 4.928642 6.007709 19 H 4.877840 4.761992 2.435775 5.612448 5.936148 11 12 13 14 15 11 O 0.000000 12 S 1.413889 0.000000 13 O 2.622605 1.410408 0.000000 14 C 2.702267 3.521016 4.496689 0.000000 15 H 3.225954 4.290502 5.261148 1.081200 0.000000 16 H 2.467456 3.281016 4.479377 1.081988 1.800427 17 C 3.203852 2.727766 3.358914 2.940773 4.021657 18 H 2.960234 2.803670 3.804617 2.706214 3.730519 19 H 3.951928 3.143397 3.499681 4.021034 5.101794 16 17 18 19 16 H 0.000000 17 C 2.702269 0.000000 18 H 2.092276 1.080718 0.000000 19 H 3.727004 1.080345 1.801761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268825 0.7408350 0.6410261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2845217843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113443603781E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-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 0.000085857 -0.000096968 -0.000200301 2 6 0.000027830 0.000064020 -0.000073114 3 6 -0.000310764 0.000222011 0.000184603 4 6 -0.000525010 0.000201101 0.000257396 5 6 -0.000576794 0.000054644 0.000294766 6 6 -0.000228330 -0.000080515 0.000041870 7 1 0.000037262 -0.000010635 -0.000034998 8 1 0.000020190 0.000010112 -0.000017038 9 1 -0.000071309 -0.000001961 0.000045672 10 1 -0.000017513 -0.000016667 0.000001990 11 8 0.001548219 -0.000334372 -0.000225660 12 16 0.001172893 -0.000657874 -0.000830733 13 8 0.000214242 -0.000233531 -0.000362464 14 6 -0.000710611 0.000332147 0.000346933 15 1 -0.000081968 0.000021932 0.000052906 16 1 -0.000055235 0.000035061 0.000019334 17 6 -0.000450120 0.000408242 0.000420640 18 1 -0.000047052 0.000042819 0.000034410 19 1 -0.000031786 0.000040431 0.000043789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548219 RMS 0.000368021 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 = 0.006207418 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 4.51649 # 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 -2.539933 -1.190231 -0.253185 2 6 0 -1.477147 -1.388643 0.550945 3 6 0 -0.594157 -0.285955 0.964847 4 6 0 -0.910165 1.068167 0.441716 5 6 0 -2.086251 1.196359 -0.433371 6 6 0 -2.853243 0.138917 -0.762292 7 1 0 -3.194823 -2.007711 -0.553105 8 1 0 -1.227849 -2.379625 0.930589 9 1 0 -2.303228 2.196766 -0.809376 10 1 0 -3.720105 0.234655 -1.413566 11 8 0 2.044085 1.085635 -0.523037 12 16 0 2.138422 -0.318786 -0.396333 13 8 0 1.819317 -1.442828 -1.185594 14 6 0 -0.153224 2.146326 0.712940 15 1 0 -0.356731 3.129713 0.312425 16 1 0 0.737120 2.122128 1.327235 17 6 0 0.461168 -0.529525 1.766929 18 1 0 1.102685 0.242227 2.167803 19 1 0 0.698486 -1.513459 2.144493 --------------------------------------------------------------------- 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 2.870434 2.523750 1.485656 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439605 2.875238 2.467527 1.347089 7 H 1.089544 2.133678 3.468730 3.958580 3.392541 8 H 2.130152 1.090103 2.187736 3.496739 3.922360 9 H 3.440512 3.922759 3.497527 2.186227 1.090537 10 H 2.183939 3.394887 3.962252 3.468801 2.134277 11 O 5.124998 4.435602 3.324963 3.107836 4.132793 12 S 4.760978 3.887707 3.053011 3.452513 4.488307 13 O 4.465003 3.726283 3.433309 4.050099 4.773323 14 C 4.214545 3.778230 2.484728 1.344972 2.439889 15 H 4.873212 4.661305 3.485515 2.138452 2.699131 16 H 4.920216 4.222691 2.775335 2.146748 3.453723 17 C 3.677499 2.444129 1.347728 2.487842 3.782769 18 H 4.602368 3.453911 2.146009 2.777250 4.224428 19 H 4.042363 2.699695 2.137582 3.485972 4.662967 6 7 8 9 10 6 C 0.000000 7 H 2.183677 0.000000 8 H 3.442500 2.491718 0.000000 9 H 2.130604 4.305606 5.012710 0.000000 10 H 1.088473 2.458560 4.305910 2.494487 0.000000 11 O 4.993730 6.084065 4.982630 4.496190 5.894327 12 S 5.025946 5.596476 4.164079 5.121216 5.971884 13 O 4.951153 5.085346 3.826361 5.512128 5.792332 14 C 3.673704 5.301907 4.656868 2.634863 4.571560 15 H 4.041342 5.932709 5.611931 2.432627 4.761585 16 H 4.603255 6.004284 4.927901 3.716771 5.562499 17 C 4.222451 4.575354 2.641043 4.659601 5.308725 18 H 4.923972 5.561847 3.719703 4.927886 6.007127 19 H 4.877963 4.762266 2.436097 5.612610 5.936298 11 12 13 14 15 11 O 0.000000 12 S 1.413277 0.000000 13 O 2.623476 1.410047 0.000000 14 C 2.735118 3.543855 4.514131 0.000000 15 H 3.261927 4.315121 5.280849 1.081146 0.000000 16 H 2.491180 3.300363 4.493814 1.081969 1.800438 17 C 3.218433 2.745413 3.375809 2.940841 4.021761 18 H 2.972909 2.821751 3.820765 2.705463 3.729597 19 H 3.960005 3.155385 3.514361 4.021043 5.101863 16 17 18 19 16 H 0.000000 17 C 2.701988 0.000000 18 H 2.091463 1.080669 0.000000 19 H 3.726513 1.080279 1.801765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220849 0.7364697 0.6376201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9118418498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115211507003E-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 0.000073326 -0.000084374 -0.000176551 2 6 0.000038523 0.000060472 -0.000082032 3 6 -0.000277131 0.000205030 0.000151116 4 6 -0.000483365 0.000185027 0.000224096 5 6 -0.000544008 0.000048834 0.000276067 6 6 -0.000229211 -0.000072367 0.000060479 7 1 0.000034014 -0.000008452 -0.000030685 8 1 0.000020704 0.000010496 -0.000018392 9 1 -0.000066972 -0.000003393 0.000043257 10 1 -0.000018965 -0.000015272 0.000005382 11 8 0.001418755 -0.000323637 -0.000177001 12 16 0.001073501 -0.000615743 -0.000700901 13 8 0.000195362 -0.000194870 -0.000343039 14 6 -0.000645701 0.000302864 0.000289118 15 1 -0.000073992 0.000019438 0.000044409 16 1 -0.000050875 0.000032868 0.000016115 17 6 -0.000394402 0.000376475 0.000352062 18 1 -0.000043238 0.000039567 0.000030741 19 1 -0.000026324 0.000037037 0.000035760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418755 RMS 0.000334030 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 = 0.006620460 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 4.78218 # 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 -2.538580 -1.191945 -0.256316 2 6 0 -1.476426 -1.387647 0.549213 3 6 0 -0.598976 -0.282093 0.967608 4 6 0 -0.918950 1.071841 0.445785 5 6 0 -2.096318 1.197515 -0.428159 6 6 0 -2.857923 0.137499 -0.761121 7 1 0 -3.188767 -2.011658 -0.560294 8 1 0 -1.223110 -2.378552 0.926420 9 1 0 -2.318335 2.198235 -0.800339 10 1 0 -3.725080 0.231284 -1.412316 11 8 0 2.063801 1.081523 -0.525299 12 16 0 2.145898 -0.323331 -0.400987 13 8 0 1.822028 -1.445471 -1.190440 14 6 0 -0.165326 2.151819 0.718147 15 1 0 -0.373254 3.135687 0.321236 16 1 0 0.726917 2.128571 1.329690 17 6 0 0.453942 -0.522507 1.773315 18 1 0 1.093861 0.251004 2.173247 19 1 0 0.693193 -1.505524 2.151874 --------------------------------------------------------------------- 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 1.089530 2.133661 3.468847 3.958817 3.392594 8 H 2.130108 1.090113 2.187779 3.496961 3.922452 9 H 3.440609 3.922837 3.497694 2.186290 1.090528 10 H 2.183964 3.394846 3.962338 3.468924 2.134252 11 O 5.140322 4.447986 3.343442 3.136862 4.162869 12 S 4.766524 3.893184 3.067423 3.472294 4.506673 13 O 4.466740 3.729549 3.445559 4.065348 4.787471 14 C 4.214578 3.778272 2.484796 1.344798 2.439967 15 H 4.873459 4.661492 3.485680 2.138400 2.699454 16 H 4.919828 4.222281 2.774959 2.146356 3.453629 17 C 3.677328 2.444016 1.347442 2.487793 3.782696 18 H 4.602120 3.453844 2.145566 2.776565 4.223794 19 H 4.042532 2.699937 2.137515 3.486052 4.663085 6 7 8 9 10 6 C 0.000000 7 H 2.183728 0.000000 8 H 3.442517 2.491734 0.000000 9 H 2.130569 4.305632 5.012802 0.000000 10 H 1.088490 2.458528 4.305900 2.494462 0.000000 11 O 5.016987 6.095774 4.988325 4.530541 5.917841 12 S 5.037885 5.597721 4.163671 5.142679 5.983206 13 O 4.959037 5.081902 3.824213 5.529139 5.799236 14 C 3.673662 5.301900 4.656881 2.635033 4.571561 15 H 4.041560 5.932906 5.612070 2.433123 4.761879 16 H 4.602927 6.003842 4.927412 3.716912 5.562244 17 C 4.222254 4.575220 2.640954 4.659576 5.308547 18 H 4.923414 5.561726 3.719878 4.927170 6.006567 19 H 4.878062 4.762525 2.436418 5.612726 5.936420 11 12 13 14 15 11 O 0.000000 12 S 1.412730 0.000000 13 O 2.624226 1.409725 0.000000 14 C 2.767797 3.566593 4.531310 0.000000 15 H 3.297794 4.339647 5.300135 1.081095 0.000000 16 H 2.514867 3.319725 4.508226 1.081953 1.800454 17 C 3.232365 2.762241 3.392251 2.940900 4.021836 18 H 2.985414 2.839599 3.837010 2.704805 3.728775 19 H 3.967195 3.166233 3.528305 4.021043 5.101900 16 17 18 19 16 H 0.000000 17 C 2.701765 0.000000 18 H 2.090813 1.080629 0.000000 19 H 3.726094 1.080218 1.801772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177055 0.7321265 0.6341670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5458294921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116818894172E-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 0.000061277 -0.000072753 -0.000154917 2 6 0.000047069 0.000057004 -0.000089249 3 6 -0.000246322 0.000188794 0.000121287 4 6 -0.000444161 0.000169933 0.000193856 5 6 -0.000511857 0.000043560 0.000258222 6 6 -0.000228719 -0.000065435 0.000076065 7 1 0.000030818 -0.000006499 -0.000026791 8 1 0.000020901 0.000011000 -0.000019546 9 1 -0.000062674 -0.000004701 0.000040914 10 1 -0.000020026 -0.000014073 0.000008298 11 8 0.001299749 -0.000312263 -0.000133816 12 16 0.000982456 -0.000573736 -0.000590668 13 8 0.000178788 -0.000161719 -0.000322314 14 6 -0.000586509 0.000276031 0.000239025 15 1 -0.000066892 0.000017139 0.000037343 16 1 -0.000046723 0.000030660 0.000012926 17 6 -0.000345697 0.000346692 0.000293124 18 1 -0.000039749 0.000036362 0.000027251 19 1 -0.000021731 0.000034002 0.000028990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299749 RMS 0.000303537 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 = 0.007139819 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.04786 # 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 -2.537334 -1.193610 -0.259313 2 6 0 -1.475479 -1.386620 0.547173 3 6 0 -0.603678 -0.278173 0.970029 4 6 0 -0.927817 1.075532 0.449644 5 6 0 -2.106712 1.198664 -0.422796 6 6 0 -2.863033 0.136107 -0.759538 7 1 0 -3.182825 -2.015548 -0.567218 8 1 0 -1.217852 -2.377459 0.921647 9 1 0 -2.333933 2.199661 -0.791043 10 1 0 -3.730758 0.227944 -1.410278 11 8 0 2.083642 1.077238 -0.527141 12 16 0 2.153418 -0.328006 -0.405287 13 8 0 1.824755 -1.447900 -1.195436 14 6 0 -0.177389 2.157329 0.722858 15 1 0 -0.389699 3.141571 0.329334 16 1 0 0.716675 2.135195 1.331755 17 6 0 0.447003 -0.515415 1.779164 18 1 0 1.084997 0.259912 2.178565 19 1 0 0.688396 -1.497564 2.158457 --------------------------------------------------------------------- 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 2.525890 1.471770 0.000000 6 C 1.457550 2.439568 2.875363 2.467732 1.347013 7 H 1.089517 2.133647 3.468948 3.959021 3.392645 8 H 2.130070 1.090122 2.187819 3.497150 3.922532 9 H 3.440697 3.922904 3.497831 2.186352 1.090518 10 H 2.183987 3.394807 3.962404 3.469034 2.134232 11 O 5.155763 4.460054 3.361598 3.165911 4.193411 12 S 4.772183 3.898299 3.081486 3.492110 4.525454 13 O 4.468648 3.732558 3.457570 4.080521 4.801844 14 C 4.214593 3.778290 2.484852 1.344646 2.440051 15 H 4.873667 4.661639 3.485817 2.138354 2.699762 16 H 4.919452 4.221882 2.774621 2.146010 3.453556 17 C 3.677172 2.443918 1.347187 2.487743 3.782612 18 H 4.601875 3.453773 2.145162 2.775937 4.223191 19 H 4.042689 2.700167 2.137459 3.486117 4.663169 6 7 8 9 10 6 C 0.000000 7 H 2.183775 0.000000 8 H 3.442530 2.491750 0.000000 9 H 2.130538 4.305659 5.012881 0.000000 10 H 1.088506 2.458503 4.305891 2.494441 0.000000 11 O 5.040766 6.107585 4.993374 4.565572 5.942094 12 S 5.050314 5.599063 4.162509 5.164710 5.995216 13 O 4.967337 5.078655 3.821463 5.546434 5.806750 14 C 3.673625 5.301872 4.656865 2.635218 4.571568 15 H 4.041761 5.933062 5.612162 2.433616 4.762157 16 H 4.602626 6.003404 4.926929 3.717074 5.562015 17 C 4.222063 4.575102 2.640887 4.659528 5.308371 18 H 4.922877 5.561596 3.720039 4.926488 6.006023 19 H 4.878137 4.762769 2.436740 5.612798 5.936512 11 12 13 14 15 11 O 0.000000 12 S 1.412242 0.000000 13 O 2.624874 1.409439 0.000000 14 C 2.800242 3.589187 4.548199 0.000000 15 H 3.333532 4.364066 5.319020 1.081049 0.000000 16 H 2.538379 3.338998 4.522512 1.081941 1.800473 17 C 3.245639 2.778273 3.408222 2.940954 4.021892 18 H 2.997692 2.857177 3.853278 2.704236 3.728048 19 H 3.973506 3.175994 3.541522 4.021041 5.101916 16 17 18 19 16 H 0.000000 17 C 2.701598 0.000000 18 H 2.090319 1.080597 0.000000 19 H 3.725744 1.080162 1.801782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137493 0.7278095 0.6306719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1868827970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118281931126E-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 0.000050072 -0.000062127 -0.000135549 2 6 0.000053375 0.000053700 -0.000094692 3 6 -0.000218508 0.000173399 0.000095186 4 6 -0.000407554 0.000155762 0.000166723 5 6 -0.000480751 0.000038817 0.000241630 6 6 -0.000226756 -0.000059557 0.000088733 7 1 0.000027769 -0.000004756 -0.000023341 8 1 0.000020771 0.000011619 -0.000020470 9 1 -0.000058481 -0.000005898 0.000038736 10 1 -0.000020687 -0.000013053 0.000010769 11 8 0.001189918 -0.000300356 -0.000095647 12 16 0.000899383 -0.000532299 -0.000497344 13 8 0.000164286 -0.000133209 -0.000300947 14 6 -0.000532042 0.000251238 0.000195226 15 1 -0.000060470 0.000015011 0.000031390 16 1 -0.000042752 0.000028444 0.000009772 17 6 -0.000303136 0.000318767 0.000242591 18 1 -0.000036558 0.000033224 0.000023952 19 1 -0.000017880 0.000031274 0.000023282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189918 RMS 0.000276113 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 = 0.007782821 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.31354 # 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 -2.536211 -1.195220 -0.262170 2 6 0 -1.474320 -1.385561 0.544824 3 6 0 -0.608255 -0.274207 0.972102 4 6 0 -0.936742 1.079231 0.453279 5 6 0 -2.117423 1.199806 -0.417280 6 6 0 -2.868572 0.134741 -0.757537 7 1 0 -3.177026 -2.019368 -0.573870 8 1 0 -1.212098 -2.376344 0.916271 9 1 0 -2.350002 2.201041 -0.781481 10 1 0 -3.737141 0.224638 -1.407448 11 8 0 2.103575 1.072792 -0.528537 12 16 0 2.160979 -0.332791 -0.409250 13 8 0 1.827506 -1.450122 -1.200556 14 6 0 -0.189381 2.162841 0.727055 15 1 0 -0.406052 3.147362 0.336737 16 1 0 0.706473 2.141954 1.333341 17 6 0 0.440339 -0.508268 1.784484 18 1 0 1.076118 0.268926 2.183722 19 1 0 0.684069 -1.489590 2.164275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467530 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 2.467813 1.346983 7 H 1.089505 2.133634 3.469034 3.959195 3.392692 8 H 2.130036 1.090131 2.187858 3.497311 3.922604 9 H 3.440778 3.922961 3.497941 2.186411 1.090508 10 H 2.184008 3.394770 3.962453 3.469131 2.134215 11 O 5.171309 4.471793 3.379400 3.194922 4.224373 12 S 4.777972 3.903073 3.095194 3.511928 4.544628 13 O 4.470746 3.735314 3.469316 4.095591 4.816441 14 C 4.214588 3.778285 2.484896 1.344512 2.440141 15 H 4.873837 4.661747 3.485930 2.138312 2.700057 16 H 4.919084 4.221490 2.774318 2.145704 3.453506 17 C 3.677030 2.443833 1.346959 2.487692 3.782516 18 H 4.601634 3.453700 2.144791 2.775362 4.222612 19 H 4.042832 2.700386 2.137413 3.486170 4.663221 6 7 8 9 10 6 C 0.000000 7 H 2.183819 0.000000 8 H 3.442542 2.491765 0.000000 9 H 2.130513 4.305685 5.012948 0.000000 10 H 1.088521 2.458484 4.305882 2.494426 0.000000 11 O 5.065039 6.119498 4.997769 4.601225 5.967060 12 S 5.063228 5.600530 4.160620 5.187275 6.007907 13 O 4.976064 5.075640 3.818119 5.564009 5.814888 14 C 3.673591 5.301821 4.656818 2.635417 4.571579 15 H 4.041945 5.933178 5.612210 2.434107 4.762421 16 H 4.602350 6.002967 4.926447 3.717258 5.561810 17 C 4.221875 4.574996 2.640843 4.659457 5.308194 18 H 4.922356 5.561460 3.720190 4.925830 6.005491 19 H 4.878186 4.762999 2.437067 5.612827 5.936571 11 12 13 14 15 11 O 0.000000 12 S 1.411804 0.000000 13 O 2.625437 1.409183 0.000000 14 C 2.832378 3.611588 4.564759 0.000000 15 H 3.369090 4.388350 5.337501 1.081006 0.000000 16 H 2.561560 3.358062 4.536559 1.081930 1.800493 17 C 3.258246 2.793539 3.423709 2.941008 4.021937 18 H 3.009687 2.874455 3.869502 2.703753 3.727409 19 H 3.978949 3.184726 3.554025 4.021041 5.101919 16 17 18 19 16 H 0.000000 17 C 2.701487 0.000000 18 H 2.089981 1.080572 0.000000 19 H 3.725462 1.080111 1.801793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102202 0.7235211 0.6271399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8353430965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119614723999E-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=6.97D-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 0.000039894 -0.000052449 -0.000118428 2 6 0.000057523 0.000050591 -0.000098459 3 6 -0.000193663 0.000158851 0.000072659 4 6 -0.000373526 0.000142438 0.000142547 5 6 -0.000450922 0.000034572 0.000226472 6 6 -0.000223399 -0.000054562 0.000098772 7 1 0.000024917 -0.000003194 -0.000020322 8 1 0.000020331 0.000012329 -0.000021156 9 1 -0.000054429 -0.000007014 0.000036770 10 1 -0.000020961 -0.000012185 0.000012841 11 8 0.001088136 -0.000288009 -0.000062036 12 16 0.000823793 -0.000491823 -0.000418385 13 8 0.000151630 -0.000108542 -0.000279490 14 6 -0.000481526 0.000228179 0.000156546 15 1 -0.000054592 0.000013038 0.000026305 16 1 -0.000038946 0.000026235 0.000006642 17 6 -0.000265960 0.000292558 0.000199364 18 1 -0.000033635 0.000030178 0.000020878 19 1 -0.000014667 0.000028807 0.000018482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088136 RMS 0.000251364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008565197 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.57923 # 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 -2.535224 -1.196774 -0.264889 2 6 0 -1.472964 -1.384471 0.542171 3 6 0 -0.612705 -0.270208 0.973827 4 6 0 -0.945708 1.082927 0.456683 5 6 0 -2.128444 1.200937 -0.411599 6 6 0 -2.874540 0.133403 -0.755117 7 1 0 -3.171393 -2.023110 -0.580252 8 1 0 -1.205877 -2.375201 0.910303 9 1 0 -2.366529 2.202375 -0.771630 10 1 0 -3.744224 0.221367 -1.403823 11 8 0 2.123563 1.068199 -0.529464 12 16 0 2.168583 -0.337669 -0.412893 13 8 0 1.830291 -1.452140 -1.205777 14 6 0 -0.201264 2.168335 0.730709 15 1 0 -0.422284 3.153053 0.343447 16 1 0 0.696397 2.148800 1.334346 17 6 0 0.433941 -0.501084 1.789288 18 1 0 1.067245 0.278017 2.188689 19 1 0 0.680182 -1.481617 2.169361 --------------------------------------------------------------------- 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 2.875421 2.467883 1.346956 7 H 1.089493 2.133624 3.469108 3.959340 3.392737 8 H 2.130007 1.090139 2.187895 3.497444 3.922667 9 H 3.440852 3.923009 3.498026 2.186470 1.090498 10 H 2.184028 3.394736 3.962484 3.469217 2.134201 11 O 5.186945 4.483191 3.396819 3.223837 4.255710 12 S 4.783906 3.907532 3.108553 3.531722 4.564180 13 O 4.473052 3.737833 3.480785 4.110536 4.831264 14 C 4.214563 3.778254 2.484931 1.344395 2.440235 15 H 4.873970 4.661818 3.486022 2.138273 2.700339 16 H 4.918719 4.221100 2.774045 2.145434 3.453476 17 C 3.676897 2.443760 1.346755 2.487641 3.782406 18 H 4.601395 3.453629 2.144452 2.774835 4.222050 19 H 4.042962 2.700597 2.137375 3.486212 4.663242 6 7 8 9 10 6 C 0.000000 7 H 2.183861 0.000000 8 H 3.442551 2.491782 0.000000 9 H 2.130491 4.305712 5.013005 0.000000 10 H 1.088535 2.458471 4.305874 2.494415 0.000000 11 O 5.089773 6.131502 5.001510 4.637448 5.992708 12 S 5.076624 5.602147 4.158048 5.210351 6.021275 13 O 4.985225 5.072881 3.814204 5.581869 5.823664 14 C 3.673558 5.301744 4.656740 2.635632 4.571595 15 H 4.042113 5.933252 5.612213 2.434599 4.762670 16 H 4.602095 6.002526 4.925957 3.717463 5.561627 17 C 4.221684 4.574901 2.640821 4.659359 5.308009 18 H 4.921847 5.561319 3.720338 4.925186 6.004964 19 H 4.878208 4.763215 2.437404 5.612814 5.936596 11 12 13 14 15 11 O 0.000000 12 S 1.411411 0.000000 13 O 2.625931 1.408954 0.000000 14 C 2.864115 3.633739 4.580942 0.000000 15 H 3.404398 4.412457 5.355557 1.080967 0.000000 16 H 2.584239 3.376789 4.550243 1.081922 1.800515 17 C 3.270180 2.808075 3.438708 2.941067 4.021976 18 H 3.021349 2.891408 3.885624 2.703355 3.726855 19 H 3.983537 3.192490 3.565835 4.021047 5.101917 16 17 18 19 16 H 0.000000 17 C 2.701433 0.000000 18 H 2.089799 1.080552 0.000000 19 H 3.725244 1.080063 1.801805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071216 0.7192629 0.6235758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4915043571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120829566621E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-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 0.000030765 -0.000043646 -0.000103390 2 6 0.000059722 0.000047658 -0.000100762 3 6 -0.000171629 0.000145141 0.000053416 4 6 -0.000341964 0.000129893 0.000121034 5 6 -0.000422463 0.000030781 0.000212787 6 6 -0.000218815 -0.000050285 0.000106547 7 1 0.000022283 -0.000001783 -0.000017701 8 1 0.000019616 0.000013103 -0.000021633 9 1 -0.000050525 -0.000008083 0.000035035 10 1 -0.000020890 -0.000011452 0.000014577 11 8 0.000993503 -0.000275277 -0.000032523 12 16 0.000755095 -0.000452640 -0.000351526 13 8 0.000140625 -0.000087031 -0.000258355 14 6 -0.000434372 0.000206625 0.000122040 15 1 -0.000049153 0.000011208 0.000021908 16 1 -0.000035317 0.000024047 0.000003543 17 6 -0.000233527 0.000267932 0.000162501 18 1 -0.000030955 0.000027244 0.000018044 19 1 -0.000012000 0.000026565 0.000014455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993503 RMS 0.000228950 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 = 0.009513559 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.84491 # 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 -2.534384 -1.198269 -0.267473 2 6 0 -1.471433 -1.383351 0.539219 3 6 0 -0.617029 -0.266187 0.975205 4 6 0 -0.954697 1.086612 0.459849 5 6 0 -2.139771 1.202057 -0.405737 6 6 0 -2.880934 0.132095 -0.752275 7 1 0 -3.165944 -2.026764 -0.586377 8 1 0 -1.199224 -2.374027 0.903752 9 1 0 -2.383509 2.203665 -0.761458 10 1 0 -3.752005 0.218135 -1.399399 11 8 0 2.143566 1.063472 -0.529899 12 16 0 2.176231 -0.342620 -0.416232 13 8 0 1.833121 -1.453953 -1.211080 14 6 0 -0.212992 2.173788 0.733779 15 1 0 -0.438354 3.158630 0.349448 16 1 0 0.686543 2.155684 1.334655 17 6 0 0.427794 -0.493882 1.793591 18 1 0 1.058395 0.287155 2.193444 19 1 0 0.676701 -1.473659 2.173751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467646 1.472462 0.000000 4 C 2.871426 2.524685 1.486499 0.000000 5 C 2.436473 2.832658 2.526160 1.472062 0.000000 6 C 1.457738 2.439514 2.875428 2.467941 1.346934 7 H 1.089482 2.133616 3.469170 3.959458 3.392779 8 H 2.129983 1.090147 2.187931 3.497551 3.922724 9 H 3.440922 3.923051 3.498089 2.186527 1.090488 10 H 2.184046 3.394703 3.962498 3.469292 2.134190 11 O 5.202649 4.494238 3.413827 3.252595 4.287376 12 S 4.790006 3.911708 3.121577 3.551470 4.584104 13 O 4.475585 3.740134 3.491971 4.125337 4.846322 14 C 4.214515 3.778196 2.484957 1.344291 2.440335 15 H 4.874064 4.661851 3.486096 2.138237 2.700611 16 H 4.918352 4.220705 2.773799 2.145197 3.453465 17 C 3.676771 2.443700 1.346571 2.487591 3.782280 18 H 4.601158 3.453561 2.144140 2.774351 4.221498 19 H 4.043078 2.700801 2.137343 3.486245 4.663231 6 7 8 9 10 6 C 0.000000 7 H 2.183901 0.000000 8 H 3.442560 2.491800 0.000000 9 H 2.130474 4.305739 5.013055 0.000000 10 H 1.088548 2.458463 4.305868 2.494410 0.000000 11 O 5.114931 6.143586 5.004598 4.674192 6.019002 12 S 5.090501 5.603939 4.154837 5.233926 6.035317 13 O 4.994834 5.070406 3.809746 5.600027 5.833093 14 C 3.673524 5.301639 4.656626 2.635862 4.571613 15 H 4.042265 5.933281 5.612171 2.435097 4.762905 16 H 4.601857 6.002074 4.925451 3.717689 5.561462 17 C 4.221488 4.574815 2.640823 4.659234 5.307813 18 H 4.921343 5.561175 3.720489 4.924546 6.004434 19 H 4.878200 4.763418 2.437755 5.612757 5.936582 11 12 13 14 15 11 O 0.000000 12 S 1.411057 0.000000 13 O 2.626369 1.408747 0.000000 14 C 2.895350 3.655575 4.596691 0.000000 15 H 3.439367 4.436335 5.373152 1.080930 0.000000 16 H 2.606224 3.395040 4.563429 1.081917 1.800535 17 C 3.281437 2.821920 3.453220 2.941134 4.022014 18 H 3.032633 2.908021 3.901595 2.703041 3.726384 19 H 3.987286 3.199352 3.576978 4.021062 5.101914 16 17 18 19 16 H 0.000000 17 C 2.701439 0.000000 18 H 2.089782 1.080536 0.000000 19 H 3.725091 1.080018 1.801817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044579 0.7150357 0.6199845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1556333219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121937236578E-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=1.45D-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 0.000022612 -0.000035611 -0.000090210 2 6 0.000060246 0.000044861 -0.000101877 3 6 -0.000152145 0.000132196 0.000037085 4 6 -0.000312700 0.000118099 0.000101867 5 6 -0.000395376 0.000027406 0.000200514 6 6 -0.000213255 -0.000046619 0.000112465 7 1 0.000019865 -0.000000503 -0.000015430 8 1 0.000018669 0.000013927 -0.000021934 9 1 -0.000046769 -0.000009127 0.000033540 10 1 -0.000020520 -0.000010831 0.000016047 11 8 0.000905324 -0.000262208 -0.000006658 12 16 0.000692686 -0.000414991 -0.000294771 13 8 0.000131094 -0.000068133 -0.000237868 14 6 -0.000390162 0.000186389 0.000090956 15 1 -0.000044079 0.000009510 0.000018057 16 1 -0.000031886 0.000021898 0.000000479 17 6 -0.000205299 0.000244793 0.000131185 18 1 -0.000028503 0.000024435 0.000015463 19 1 -0.000009802 0.000024510 0.000011090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905324 RMS 0.000208590 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 = 0.010652863 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.11060 # 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 -2.533703 -1.199702 -0.269927 2 6 0 -1.469745 -1.382202 0.535971 3 6 0 -0.621229 -0.262158 0.976240 4 6 0 -0.963692 1.090273 0.462768 5 6 0 -2.151403 1.203167 -0.399673 6 6 0 -2.887757 0.130819 -0.749002 7 1 0 -3.160699 -2.030321 -0.592259 8 1 0 -1.192175 -2.372817 0.896624 9 1 0 -2.400940 2.204914 -0.750922 10 1 0 -3.760485 0.214948 -1.394164 11 8 0 2.163542 1.058626 -0.529816 12 16 0 2.183932 -0.347626 -0.419281 13 8 0 1.836011 -1.455559 -1.216450 14 6 0 -0.224512 2.179176 0.736216 15 1 0 -0.454207 3.164075 0.354706 16 1 0 0.677012 2.162551 1.334141 17 6 0 0.421880 -0.486682 1.797410 18 1 0 1.049576 0.296313 2.197972 19 1 0 0.673589 -1.465731 2.177479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467687 1.472520 0.000000 4 C 2.871544 2.524793 1.486608 0.000000 5 C 2.436548 2.832705 2.526212 1.472144 0.000000 6 C 1.457791 2.439497 2.875420 2.467989 1.346914 7 H 1.089472 2.133609 3.469222 3.959550 3.392818 8 H 2.129962 1.090154 2.187967 3.497632 3.922775 9 H 3.440987 3.923088 3.498128 2.186584 1.090478 10 H 2.184065 3.394672 3.962496 3.469358 2.134182 11 O 5.218401 4.504922 3.430398 3.281131 4.319327 12 S 4.796293 3.915637 3.134281 3.571149 4.604397 13 O 4.478367 3.742243 3.502874 4.139972 4.861627 14 C 4.214439 3.778110 2.484976 1.344198 2.440439 15 H 4.874118 4.661846 3.486155 2.138202 2.700875 16 H 4.917974 4.220298 2.773578 2.144990 3.453471 17 C 3.676649 2.443651 1.346405 2.487542 3.782135 18 H 4.600921 3.453497 2.143854 2.773906 4.220949 19 H 4.043178 2.701001 2.137316 3.486271 4.663187 6 7 8 9 10 6 C 0.000000 7 H 2.183940 0.000000 8 H 3.442569 2.491820 0.000000 9 H 2.130461 4.305766 5.013097 0.000000 10 H 1.088561 2.458461 4.305863 2.494411 0.000000 11 O 5.140476 6.155733 5.007032 4.711408 6.045907 12 S 5.104866 5.605931 4.151036 5.257994 6.050039 13 O 5.004907 5.068242 3.804780 5.618499 5.843196 14 C 3.673488 5.301500 4.656473 2.636110 4.571631 15 H 4.042398 5.933262 5.612081 2.435605 4.763126 16 H 4.601630 6.001602 4.924921 3.717939 5.561312 17 C 4.221282 4.574736 2.640850 4.659076 5.307599 18 H 4.920837 5.561028 3.720646 4.923900 6.003895 19 H 4.878161 4.763610 2.438128 5.612655 5.936525 11 12 13 14 15 11 O 0.000000 12 S 1.410737 0.000000 13 O 2.626760 1.408560 0.000000 14 C 2.925965 3.677024 4.611936 0.000000 15 H 3.473889 4.459920 5.390237 1.080896 0.000000 16 H 2.627309 3.412665 4.575971 1.081914 1.800556 17 C 3.292012 2.835116 3.467252 2.941216 4.022058 18 H 3.043496 2.924283 3.917372 2.702814 3.725997 19 H 3.990212 3.205380 3.587490 4.021091 5.101915 16 17 18 19 16 H 0.000000 17 C 2.701508 0.000000 18 H 2.089941 1.080525 0.000000 19 H 3.725005 1.079976 1.801829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022352 0.7108394 0.6163706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8279963284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122947299632E-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 0.000015322 -0.000028251 -0.000078640 2 6 0.000059376 0.000042158 -0.000102080 3 6 -0.000134944 0.000119970 0.000023262 4 6 -0.000285554 0.000107033 0.000084704 5 6 -0.000369616 0.000024422 0.000189572 6 6 -0.000206998 -0.000043475 0.000116935 7 1 0.000017641 0.000000669 -0.000013463 8 1 0.000017537 0.000014789 -0.000022107 9 1 -0.000043145 -0.000010176 0.000032268 10 1 -0.000019892 -0.000010315 0.000017316 11 8 0.000823102 -0.000248864 0.000015975 12 16 0.000635976 -0.000379049 -0.000246425 13 8 0.000122885 -0.000051398 -0.000218252 14 6 -0.000348599 0.000167327 0.000062720 15 1 -0.000039323 0.000007941 0.000014649 16 1 -0.000028687 0.000019793 -0.000002555 17 6 -0.000180799 0.000223042 0.000104691 18 1 -0.000026270 0.000021764 0.000013138 19 1 -0.000008012 0.000022618 0.000008292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823102 RMS 0.000190057 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 = 0.012015927 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.37628 # 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 -2.533197 -1.201070 -0.272252 2 6 0 -1.467923 -1.381026 0.532428 3 6 0 -0.625311 -0.258133 0.976935 4 6 0 -0.972672 1.093899 0.465430 5 6 0 -2.163341 1.204265 -0.393383 6 6 0 -2.895015 0.129579 -0.745285 7 1 0 -3.155679 -2.033773 -0.597911 8 1 0 -1.184763 -2.371573 0.888920 9 1 0 -2.418823 2.206125 -0.739973 10 1 0 -3.769672 0.211814 -1.388095 11 8 0 2.183445 1.053680 -0.529186 12 16 0 2.191691 -0.352669 -0.422050 13 8 0 1.838978 -1.456949 -1.221875 14 6 0 -0.235764 2.184468 0.737956 15 1 0 -0.469780 3.169368 0.359173 16 1 0 0.667914 2.169346 1.332662 17 6 0 0.416179 -0.479507 1.800762 18 1 0 1.040795 0.305457 2.202263 19 1 0 0.670805 -1.457853 2.180585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467717 1.472572 0.000000 4 C 2.871637 2.524879 1.486704 0.000000 5 C 2.436618 2.832748 2.526245 1.472220 0.000000 6 C 1.457841 2.439482 2.875399 2.468025 1.346898 7 H 1.089463 2.133604 3.469264 3.959614 3.392853 8 H 2.129946 1.090160 2.188004 3.497688 3.922822 9 H 3.441050 3.923120 3.498146 2.186640 1.090467 10 H 2.184083 3.394643 3.962476 3.469414 2.134177 11 O 5.234179 4.515230 3.446500 3.309373 4.351513 12 S 4.802790 3.919351 3.146680 3.590734 4.625058 13 O 4.481425 3.744186 3.513494 4.154419 4.877193 14 C 4.214332 3.777990 2.484987 1.344115 2.440549 15 H 4.874128 4.661802 3.486199 2.138168 2.701133 16 H 4.917578 4.219871 2.773378 2.144808 3.453493 17 C 3.676529 2.443613 1.346254 2.487494 3.781968 18 H 4.600682 3.453439 2.143589 2.773496 4.220394 19 H 4.043264 2.701200 2.137293 3.486290 4.663107 6 7 8 9 10 6 C 0.000000 7 H 2.183977 0.000000 8 H 3.442579 2.491843 0.000000 9 H 2.130453 4.305794 5.013134 0.000000 10 H 1.088573 2.458463 4.305861 2.494419 0.000000 11 O 5.166374 6.167927 5.008813 4.749045 6.073389 12 S 5.119729 5.608154 4.146692 5.282551 6.065453 13 O 5.015466 5.066423 3.799341 5.637305 5.854003 14 C 3.673445 5.301320 4.656276 2.636379 4.571648 15 H 4.042513 5.933189 5.611939 2.436130 4.763334 16 H 4.601411 6.001098 4.924354 3.718214 5.561170 17 C 4.221060 4.574663 2.640906 4.658883 5.307361 18 H 4.920323 5.560878 3.720816 4.923236 6.003335 19 H 4.878087 4.763791 2.438528 5.612504 5.936422 11 12 13 14 15 11 O 0.000000 12 S 1.410448 0.000000 13 O 2.627115 1.408389 0.000000 14 C 2.955825 3.698002 4.626598 0.000000 15 H 3.507837 4.483133 5.406744 1.080864 0.000000 16 H 2.647266 3.429500 4.587708 1.081914 1.800576 17 C 3.301900 2.847705 3.480816 2.941318 4.022113 18 H 3.053899 2.940189 3.932924 2.702681 3.725696 19 H 3.992334 3.210643 3.597410 4.021138 5.101926 16 17 18 19 16 H 0.000000 17 C 2.701649 0.000000 18 H 2.090294 1.080517 0.000000 19 H 3.724990 1.079936 1.801839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004628 0.7066740 0.6127391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5088926510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_irc_pm6.chk" B after Tr= -0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123868394181E-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 0.000008764 -0.000021474 -0.000068429 2 6 0.000057373 0.000039516 -0.000101645 3 6 -0.000119762 0.000108411 0.000011594 4 6 -0.000260346 0.000096718 0.000069230 5 6 -0.000345117 0.000021812 0.000179870 6 6 -0.000200319 -0.000040803 0.000120314 7 1 0.000015596 0.000001740 -0.000011765 8 1 0.000016256 0.000015684 -0.000022197 9 1 -0.000039638 -0.000011242 0.000031211 10 1 -0.000019048 -0.000009893 0.000018457 11 8 0.000746489 -0.000235291 0.000035765 12 16 0.000584420 -0.000344977 -0.000205088 13 8 0.000115873 -0.000036453 -0.000199643 14 6 -0.000309489 0.000149293 0.000036868 15 1 -0.000034850 0.000006498 0.000011604 16 1 -0.000025774 0.000017743 -0.000005558 17 6 -0.000159613 0.000202617 0.000082364 18 1 -0.000024241 0.000019234 0.000011060 19 1 -0.000006574 0.000020864 0.000005986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746489 RMS 0.000173179 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 = 0.013636653 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.64195 # 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 -2.532884 -1.202370 -0.274452 2 6 0 -1.465986 -1.379828 0.528588 3 6 0 -0.629278 -0.254130 0.977287 4 6 0 -0.981614 1.097475 0.467817 5 6 0 -2.175584 1.205352 -0.386840 6 6 0 -2.902717 0.128380 -0.741105 7 1 0 -3.150909 -2.037106 -0.603344 8 1 0 -1.177023 -2.370296 0.880630 9 1 0 -2.437157 2.207301 -0.728561 10 1 0 -3.779581 0.208746 -1.381156 11 8 0 2.203222 1.048653 -0.527976 12 16 0 2.199514 -0.357730 -0.424544 13 8 0 1.842039 -1.458113 -1.227344 14 6 0 -0.246677 2.189635 0.738925 15 1 0 -0.484994 3.174482 0.362782 16 1 0 0.659365 2.176009 1.330065 17 6 0 0.410670 -0.472380 1.803666 18 1 0 1.032052 0.314553 2.206314 19 1 0 0.668306 -1.450045 2.183105 --------------------------------------------------------------------- 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 2.871705 2.524943 1.486787 0.000000 5 C 2.436683 2.832789 2.526261 1.472291 0.000000 6 C 1.457888 2.439469 2.875362 2.468050 1.346883 7 H 1.089454 2.133600 3.469296 3.959650 3.392885 8 H 2.129935 1.090165 2.188041 3.497718 3.922864 9 H 3.441110 3.923148 3.498141 2.186696 1.090456 10 H 2.184101 3.394615 3.962438 3.469461 2.134173 11 O 5.249961 4.525146 3.462098 3.337240 4.383881 12 S 4.809526 3.922887 3.158786 3.610195 4.646088 13 O 4.484792 3.745992 3.523830 4.168647 4.893034 14 C 4.214187 3.777833 2.484992 1.344041 2.440664 15 H 4.874090 4.661713 3.486232 2.138135 2.701388 16 H 4.917151 4.219414 2.773198 2.144649 3.453531 17 C 3.676407 2.443588 1.346116 2.487447 3.781774 18 H 4.600437 3.453387 2.143344 2.773119 4.219822 19 H 4.043333 2.701399 2.137273 3.486303 4.662989 6 7 8 9 10 6 C 0.000000 7 H 2.184012 0.000000 8 H 3.442590 2.491870 0.000000 9 H 2.130449 4.305823 5.013166 0.000000 10 H 1.088584 2.458470 4.305861 2.494435 0.000000 11 O 5.192586 6.180155 5.009934 4.787047 6.101418 12 S 5.135103 5.610642 4.141847 5.307592 6.081577 13 O 5.026540 5.064991 3.793463 5.656462 5.865551 14 C 3.673392 5.301093 4.656027 2.636671 4.571660 15 H 4.042608 5.933056 5.611740 2.436680 4.763529 16 H 4.601191 6.000550 4.923738 3.718517 5.561033 17 C 4.220818 4.574594 2.640994 4.658646 5.307092 18 H 4.919791 5.560723 3.721003 4.922540 6.002745 19 H 4.877974 4.763962 2.438963 5.612297 5.936265 11 12 13 14 15 11 O 0.000000 12 S 1.410187 0.000000 13 O 2.627441 1.408233 0.000000 14 C 2.984775 3.718411 4.640583 0.000000 15 H 3.541060 4.505884 5.422593 1.080834 0.000000 16 H 2.665847 3.445366 4.598467 1.081917 1.800595 17 C 3.311094 2.859726 3.493925 2.941445 4.022184 18 H 3.063803 2.955731 3.948219 2.702648 3.725484 19 H 3.993673 3.215212 3.606783 4.021208 5.101953 16 17 18 19 16 H 0.000000 17 C 2.701871 0.000000 18 H 2.090867 1.080511 0.000000 19 H 3.725054 1.079898 1.801848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991535 0.7025398 0.6090951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1986908678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124708478086E-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 0.000002824 -0.000015201 -0.000059355 2 6 0.000054453 0.000036895 -0.000100815 3 6 -0.000106342 0.000097472 0.000001731 4 6 -0.000236936 0.000087221 0.000055187 5 6 -0.000321813 0.000019584 0.000171347 6 6 -0.000193453 -0.000038579 0.000122901 7 1 0.000013694 0.000002722 -0.000010286 8 1 0.000014857 0.000016617 -0.000022242 9 1 -0.000036230 -0.000012336 0.000030358 10 1 -0.000018010 -0.000009566 0.000019530 11 8 0.000675250 -0.000221552 0.000053060 12 16 0.000537529 -0.000312882 -0.000169586 13 8 0.000109950 -0.000023009 -0.000182134 14 6 -0.000272717 0.000132149 0.000013045 15 1 -0.000030639 0.000005177 0.000008861 16 1 -0.000023204 0.000015747 -0.000008552 17 6 -0.000141367 0.000183460 0.000063630 18 1 -0.000022410 0.000016853 0.000009216 19 1 -0.000005436 0.000019228 0.000004101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675250 RMS 0.000157825 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 = 0.015565346 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 6.90763 # 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 -2.532786 -1.203597 -0.276523 2 6 0 -1.463958 -1.378614 0.524446 3 6 0 -0.633133 -0.250169 0.977295 4 6 0 -0.990489 1.100982 0.469909 5 6 0 -2.188128 1.206428 -0.380019 6 6 0 -2.910876 0.127231 -0.736434 7 1 0 -3.146423 -2.040309 -0.608563 8 1 0 -1.168987 -2.368992 0.871740 9 1 0 -2.455935 2.208446 -0.716632 10 1 0 -3.790235 0.205758 -1.373299 11 8 0 2.222818 1.043570 -0.526153 12 16 0 2.207407 -0.362787 -0.426765 13 8 0 1.845216 -1.459035 -1.232848 14 6 0 -0.257172 2.194637 0.739038 15 1 0 -0.499758 3.179384 0.365452 16 1 0 0.651492 2.182474 1.326183 17 6 0 0.405330 -0.465331 1.806140 18 1 0 1.023343 0.323563 2.210125 19 1 0 0.666042 -1.442335 2.185079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467745 1.472661 0.000000 4 C 2.871746 2.524984 1.486860 0.000000 5 C 2.436744 2.832829 2.526259 1.472357 0.000000 6 C 1.457935 2.439458 2.875310 2.468064 1.346871 7 H 1.089445 2.133598 3.469319 3.959655 3.392914 8 H 2.129929 1.090169 2.188080 3.497721 3.922904 9 H 3.441169 3.923174 3.498111 2.186753 1.090445 10 H 2.184119 3.394588 3.962379 3.469498 2.134172 11 O 5.265723 4.534650 3.477150 3.364636 4.416370 12 S 4.816530 3.926275 3.170605 3.629489 4.667478 13 O 4.488508 3.747690 3.533879 4.182618 4.909162 14 C 4.213997 3.777632 2.484992 1.343973 2.440786 15 H 4.873998 4.661578 3.486255 2.138102 2.701643 16 H 4.916682 4.218917 2.773037 2.144512 3.453583 17 C 3.676282 2.443577 1.345989 2.487401 3.781547 18 H 4.600183 3.453344 2.143117 2.772770 4.219223 19 H 4.043386 2.701604 2.137254 3.486311 4.662827 6 7 8 9 10 6 C 0.000000 7 H 2.184047 0.000000 8 H 3.442604 2.491903 0.000000 9 H 2.130451 4.305854 5.013193 0.000000 10 H 1.088594 2.458481 4.305865 2.494459 0.000000 11 O 5.219071 6.192403 5.010392 4.825345 6.129958 12 S 5.151003 5.613433 4.136546 5.333107 6.098433 13 O 5.038161 5.063997 3.787180 5.675984 5.877887 14 C 3.673326 5.300808 4.655719 2.636991 4.571666 15 H 4.042682 5.932853 5.611477 2.437264 4.763711 16 H 4.600965 5.999942 4.923058 3.718854 5.560894 17 C 4.220549 4.574528 2.641118 4.658359 5.306784 18 H 4.919231 5.560562 3.721214 4.921796 6.002111 19 H 4.877818 4.764126 2.439443 5.612029 5.936047 11 12 13 14 15 11 O 0.000000 12 S 1.409949 0.000000 13 O 2.627742 1.408088 0.000000 14 C 3.012643 3.738137 4.653782 0.000000 15 H 3.573385 4.528061 5.437683 1.080806 0.000000 16 H 2.682782 3.460066 4.608058 1.081924 1.800615 17 C 3.319583 2.871213 3.506589 2.941606 4.022277 18 H 3.073169 2.970904 3.963230 2.702727 3.725369 19 H 3.994252 3.219155 3.615654 4.021308 5.102001 16 17 18 19 16 H 0.000000 17 C 2.702188 0.000000 18 H 2.091692 1.080507 0.000000 19 H 3.725204 1.079862 1.801856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983243 0.6984381 0.6054447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8978661279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125475031452E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-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 -0.000002597 -0.000009374 -0.000051219 2 6 0.000050788 0.000034289 -0.000099788 3 6 -0.000094488 0.000087139 -0.000006613 4 6 -0.000215179 0.000078633 0.000042361 5 6 -0.000299620 0.000017736 0.000163937 6 6 -0.000186630 -0.000036784 0.000124969 7 1 0.000011922 0.000003611 -0.000009005 8 1 0.000013368 0.000017590 -0.000022282 9 1 -0.000032908 -0.000013464 0.000029704 10 1 -0.000016789 -0.000009325 0.000020590 11 8 0.000609214 -0.000207704 0.000068177 12 16 0.000494911 -0.000282841 -0.000138948 13 8 0.000105010 -0.000010854 -0.000165791 14 6 -0.000238238 0.000115742 -0.000009044 15 1 -0.000026675 0.000003974 0.000006369 16 1 -0.000021048 0.000013796 -0.000011554 17 6 -0.000125724 0.000165528 0.000047971 18 1 -0.000020764 0.000014621 0.000007590 19 1 -0.000004552 0.000017688 0.000002576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609214 RMS 0.000143901 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 = 0.017863474 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.17329 # 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 -2.532929 -1.204746 -0.278460 2 6 0 -1.461862 -1.377392 0.519993 3 6 0 -0.636876 -0.246271 0.976951 4 6 0 -0.999262 1.104402 0.471679 5 6 0 -2.200966 1.207491 -0.372892 6 6 0 -2.919504 0.126139 -0.731241 7 1 0 -3.142263 -2.043365 -0.613571 8 1 0 -1.160693 -2.367668 0.862230 9 1 0 -2.475143 2.209564 -0.704133 10 1 0 -3.801659 0.202870 -1.364464 11 8 0 2.242165 1.038459 -0.523679 12 16 0 2.215372 -0.367817 -0.428710 13 8 0 1.848529 -1.459695 -1.238378 14 6 0 -0.267160 2.199433 0.738195 15 1 0 -0.513964 3.184038 0.367084 16 1 0 0.644428 2.188668 1.320839 17 6 0 0.400139 -0.458394 1.808199 18 1 0 1.014667 0.332440 2.213697 19 1 0 0.663963 -1.434754 2.186541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467741 1.472701 0.000000 4 C 2.871760 2.525002 1.486923 0.000000 5 C 2.436802 2.832868 2.526238 1.472420 0.000000 6 C 1.457980 2.439449 2.875239 2.468065 1.346861 7 H 1.089436 2.133597 3.469333 3.959628 3.392938 8 H 2.129928 1.090172 2.188120 3.497694 3.922940 9 H 3.441227 3.923197 3.498056 2.186811 1.090433 10 H 2.184139 3.394563 3.962298 3.469526 2.134173 11 O 5.281441 4.543721 3.491604 3.391450 4.448901 12 S 4.823835 3.929546 3.182134 3.648562 4.689217 13 O 4.492618 3.749311 3.543630 4.196284 4.925582 14 C 4.213754 3.777380 2.484987 1.343911 2.440915 15 H 4.873845 4.661388 3.486269 2.138070 2.701903 16 H 4.916158 4.218365 2.772892 2.144394 3.453650 17 C 3.676149 2.443580 1.345871 2.487355 3.781280 18 H 4.599915 3.453311 2.142905 2.772447 4.218584 19 H 4.043421 2.701815 2.137237 3.486314 4.662615 6 7 8 9 10 6 C 0.000000 7 H 2.184082 0.000000 8 H 3.442622 2.491944 0.000000 9 H 2.130458 4.305886 5.013215 0.000000 10 H 1.088603 2.458498 4.305872 2.494494 0.000000 11 O 5.245783 6.204658 5.010179 4.863851 6.158971 12 S 5.167444 5.616573 4.130829 5.359075 6.116043 13 O 5.050366 5.063503 3.780528 5.695877 5.891065 14 C 3.673243 5.300454 4.655341 2.637347 4.571664 15 H 4.042733 5.932570 5.611139 2.437894 4.763880 16 H 4.600725 5.999256 4.922295 3.719230 5.560749 17 C 4.220244 4.574463 2.641284 4.658010 5.306427 18 H 4.918630 5.560392 3.721456 4.920985 6.001418 19 H 4.877610 4.764283 2.439979 5.611688 5.935759 11 12 13 14 15 11 O 0.000000 12 S 1.409733 0.000000 13 O 2.628025 1.407954 0.000000 14 C 3.039227 3.757047 4.666069 0.000000 15 H 3.604611 4.549532 5.451893 1.080779 0.000000 16 H 2.697776 3.473386 4.616277 1.081935 1.800634 17 C 3.327354 2.882194 3.518817 2.941809 4.022401 18 H 3.081954 2.985693 3.977926 2.702934 3.725360 19 H 3.994095 3.222540 3.624071 4.021444 5.102076 16 17 18 19 16 H 0.000000 17 C 2.702616 0.000000 18 H 2.092811 1.080505 0.000000 19 H 3.725455 1.079827 1.801862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979960 0.6943714 0.6017956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6070372178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126175212777E-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 -0.000007557 -0.000003935 -0.000043846 2 6 0.000046501 0.000031669 -0.000098758 3 6 -0.000083999 0.000077405 -0.000013688 4 6 -0.000194971 0.000071089 0.000030574 5 6 -0.000278475 0.000016299 0.000157631 6 6 -0.000180013 -0.000035412 0.000126708 7 1 0.000010250 0.000004406 -0.000007886 8 1 0.000011797 0.000018604 -0.000022336 9 1 -0.000029652 -0.000014626 0.000029234 10 1 -0.000015387 -0.000009179 0.000021691 11 8 0.000548245 -0.000193848 0.000081410 12 16 0.000456215 -0.000254925 -0.000112412 13 8 0.000100977 0.000000224 -0.000150618 14 6 -0.000206041 0.000099901 -0.000029640 15 1 -0.000022954 0.000002889 0.000004091 16 1 -0.000019382 0.000011877 -0.000014598 17 6 -0.000112381 0.000148789 0.000034925 18 1 -0.000019292 0.000012544 0.000006159 19 1 -0.000003882 0.000016229 0.000001358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548245 RMS 0.000131341 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 = 0.020611355 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.43895 # 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 -2.533343 -1.205809 -0.280255 2 6 0 -1.459723 -1.376174 0.515222 3 6 0 -0.640506 -0.242466 0.976247 4 6 0 -1.007891 1.107708 0.473096 5 6 0 -2.214081 1.208541 -0.365434 6 6 0 -2.928615 0.125117 -0.725491 7 1 0 -3.138480 -2.046252 -0.618360 8 1 0 -1.152182 -2.366337 0.852081 9 1 0 -2.494751 2.210658 -0.691013 10 1 0 -3.813877 0.200108 -1.354587 11 8 0 2.261186 1.033354 -0.520516 12 16 0 2.223405 -0.372791 -0.430373 13 8 0 1.852001 -1.460071 -1.243922 14 6 0 -0.276541 2.203974 0.736290 15 1 0 -0.527490 3.188401 0.367569 16 1 0 0.638313 2.194513 1.313848 17 6 0 0.395074 -0.451610 1.809859 18 1 0 1.006023 0.341132 2.217031 19 1 0 0.662018 -1.427345 2.187530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467724 1.472737 0.000000 4 C 2.871742 2.524995 1.486978 0.000000 5 C 2.436857 2.832908 2.526197 1.472479 0.000000 6 C 1.458025 2.439444 2.875148 2.468052 1.346852 7 H 1.089427 2.133597 3.469336 3.959565 3.392958 8 H 2.129934 1.090174 2.188164 3.497634 3.922975 9 H 3.441287 3.923219 3.497971 2.186870 1.090419 10 H 2.184160 3.394538 3.962189 3.469542 2.134176 11 O 5.297083 4.552334 3.505400 3.417551 4.481379 12 S 4.831471 3.932730 3.193361 3.667344 4.711275 13 O 4.497172 3.750886 3.553070 4.209588 4.942293 14 C 4.213447 3.777069 2.484978 1.343853 2.441054 15 H 4.873623 4.661138 3.486275 2.138037 2.702171 16 H 4.915562 4.217744 2.772763 2.144294 3.453734 17 C 3.676006 2.443599 1.345761 2.487311 3.780964 18 H 4.599628 3.453288 2.142706 2.772146 4.217890 19 H 4.043436 2.702039 2.137220 3.486312 4.662345 6 7 8 9 10 6 C 0.000000 7 H 2.184116 0.000000 8 H 3.442643 2.491993 0.000000 9 H 2.130471 4.305920 5.013234 0.000000 10 H 1.088611 2.458521 4.305885 2.494541 0.000000 11 O 5.272661 6.216907 5.009292 4.902454 6.188406 12 S 5.184431 5.620109 4.124743 5.385456 6.134424 13 O 5.063190 5.063579 3.773548 5.716137 5.905135 14 C 3.673139 5.300018 4.654879 2.637745 4.571651 15 H 4.042759 5.932194 5.610714 2.438585 4.764038 16 H 4.600465 5.998473 4.921428 3.719653 5.560593 17 C 4.219896 4.574399 2.641500 4.657587 5.306007 18 H 4.917975 5.560211 3.721737 4.920088 6.000648 19 H 4.877343 4.764436 2.440584 5.611262 5.935388 11 12 13 14 15 11 O 0.000000 12 S 1.409538 0.000000 13 O 2.628292 1.407829 0.000000 14 C 3.064306 3.774990 4.677302 0.000000 15 H 3.634506 4.570145 5.465087 1.080753 0.000000 16 H 2.710516 3.485093 4.622901 1.081952 1.800654 17 C 3.334387 2.892689 3.530610 2.942063 4.022561 18 H 3.090109 3.000077 3.992269 2.703283 3.725468 19 H 3.993230 3.225435 3.632078 4.021624 5.102185 16 17 18 19 16 H 0.000000 17 C 2.703175 0.000000 18 H 2.094271 1.080504 0.000000 19 H 3.725820 1.079793 1.801866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981922 0.6903444 0.5981571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3269970320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126815971401E-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 -0.000012094 0.000001132 -0.000037082 2 6 0.000041656 0.000029039 -0.000097852 3 6 -0.000074706 0.000068281 -0.000019710 4 6 -0.000176194 0.000064764 0.000019688 5 6 -0.000258303 0.000015286 0.000152405 6 6 -0.000173749 -0.000034429 0.000128284 7 1 0.000008669 0.000005096 -0.000006914 8 1 0.000010167 0.000019650 -0.000022426 9 1 -0.000026446 -0.000015810 0.000028940 10 1 -0.000013794 -0.000009121 0.000022873 11 8 0.000492205 -0.000180087 0.000093047 12 16 0.000421182 -0.000229147 -0.000089344 13 8 0.000097768 0.000010359 -0.000136629 14 6 -0.000176173 0.000084429 -0.000048936 15 1 -0.000019478 0.000001915 0.000001994 16 1 -0.000018287 0.000009968 -0.000017719 17 6 -0.000101057 0.000133215 0.000024077 18 1 -0.000017981 0.000010625 0.000004904 19 1 -0.000003386 0.000014835 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492205 RMS 0.000120100 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 = 0.023901193 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.70459 # 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 -2.534063 -1.206779 -0.281895 2 6 0 -1.457571 -1.374972 0.510129 3 6 0 -0.644019 -0.238785 0.975175 4 6 0 -1.016325 1.110875 0.474126 5 6 0 -2.227444 1.209577 -0.357626 6 6 0 -2.938216 0.124176 -0.719149 7 1 0 -3.135131 -2.048950 -0.622917 8 1 0 -1.143504 -2.365013 0.841276 9 1 0 -2.514711 2.211731 -0.677233 10 1 0 -3.826908 0.197497 -1.343599 11 8 0 2.279790 1.028296 -0.516626 12 16 0 2.231498 -0.377677 -0.431745 13 8 0 1.855653 -1.460139 -1.249465 14 6 0 -0.285206 2.208205 0.733213 15 1 0 -0.540199 3.192424 0.366789 16 1 0 0.633289 2.199918 1.305026 17 6 0 0.390118 -0.445026 1.811130 18 1 0 0.997413 0.349580 2.220129 19 1 0 0.660154 -1.420154 2.188079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467692 1.472772 0.000000 4 C 2.871692 2.524961 1.487025 0.000000 5 C 2.436909 2.832948 2.526133 1.472536 0.000000 6 C 1.458071 2.439442 2.875033 2.468024 1.346844 7 H 1.089417 2.133599 3.469328 3.959461 3.392974 8 H 2.129947 1.090174 2.188210 3.497538 3.923008 9 H 3.441348 3.923240 3.497852 2.186932 1.090405 10 H 2.184183 3.394514 3.962050 3.469547 2.134182 11 O 5.312611 4.560459 3.518468 3.442787 4.513679 12 S 4.839467 3.935855 3.204265 3.685749 4.733607 13 O 4.502221 3.752450 3.562175 4.222457 4.959279 14 C 4.213065 3.776687 2.484965 1.343799 2.441204 15 H 4.873322 4.660818 3.486274 2.138005 2.702453 16 H 4.914877 4.217036 2.772650 2.144210 3.453836 17 C 3.675848 2.443636 1.345658 2.487266 3.780588 18 H 4.599315 3.453278 2.142518 2.771866 4.217122 19 H 4.043430 2.702280 2.137203 3.486305 4.662008 6 7 8 9 10 6 C 0.000000 7 H 2.184150 0.000000 8 H 3.442671 2.492054 0.000000 9 H 2.130492 4.305957 5.013249 0.000000 10 H 1.088618 2.458549 4.305903 2.494602 0.000000 11 O 5.299626 6.229134 5.007733 4.941008 6.218189 12 S 5.201961 5.624092 4.118340 5.412190 6.153584 13 O 5.076660 5.064305 3.766290 5.736738 5.920146 14 C 3.673009 5.299484 4.654318 2.638194 4.571625 15 H 4.042757 5.931710 5.610189 2.439352 4.764186 16 H 4.600177 5.997568 4.920432 3.720134 5.560419 17 C 4.219492 4.574334 2.641773 4.657075 5.305513 18 H 4.917249 5.560016 3.722066 4.919078 5.999780 19 H 4.877007 4.764585 2.441274 5.610737 5.934920 11 12 13 14 15 11 O 0.000000 12 S 1.409361 0.000000 13 O 2.628546 1.407711 0.000000 14 C 3.087634 3.791796 4.687328 0.000000 15 H 3.662814 4.589726 5.477110 1.080729 0.000000 16 H 2.720676 3.494945 4.627701 1.081975 1.800675 17 C 3.340657 2.902707 3.541962 2.942381 4.022767 18 H 3.097576 3.014019 4.006214 2.703797 3.725706 19 H 3.991686 3.227903 3.639716 4.021856 5.102334 16 17 18 19 16 H 0.000000 17 C 2.703887 0.000000 18 H 2.096128 1.080503 0.000000 19 H 3.726315 1.079761 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989384 0.6863645 0.5945414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0587319976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127404117803E-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=2.14D-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 -0.000016262 0.000005849 -0.000030789 2 6 0.000036350 0.000026417 -0.000097172 3 6 -0.000066514 0.000059782 -0.000024864 4 6 -0.000158704 0.000059822 0.000009622 5 6 -0.000239037 0.000014704 0.000148253 6 6 -0.000167920 -0.000033799 0.000129791 7 1 0.000007163 0.000005675 -0.000006065 8 1 0.000008485 0.000020713 -0.000022559 9 1 -0.000023298 -0.000016988 0.000028813 10 1 -0.000012001 -0.000009141 0.000024164 11 8 0.000440941 -0.000166471 0.000103348 12 16 0.000389611 -0.000205542 -0.000069188 13 8 0.000095300 0.000019638 -0.000123853 14 6 -0.000148715 0.000069110 -0.000067112 15 1 -0.000016252 0.000001041 0.000000046 16 1 -0.000017836 0.000008047 -0.000020946 17 6 -0.000091470 0.000118778 0.000015052 18 1 -0.000016806 0.000008872 0.000003797 19 1 -0.000003034 0.000013492 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440941 RMS 0.000110145 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 = 0.027828180 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.97022 # 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 -2.535122 -1.207647 -0.283363 2 6 0 -1.455438 -1.373800 0.504713 3 6 0 -0.647408 -0.235263 0.973725 4 6 0 -1.024507 1.113871 0.474731 5 6 0 -2.241012 1.210597 -0.349456 6 6 0 -2.948302 0.123333 -0.712183 7 1 0 -3.132282 -2.051431 -0.627221 8 1 0 -1.134720 -2.363712 0.829809 9 1 0 -2.534951 2.212787 -0.662766 10 1 0 -3.840755 0.195071 -1.331443 11 8 0 2.297872 1.023331 -0.511977 12 16 0 2.239636 -0.382440 -0.432814 13 8 0 1.859503 -1.459873 -1.254991 14 6 0 -0.293043 2.212068 0.728856 15 1 0 -0.551947 3.196054 0.364624 16 1 0 0.629491 2.204790 1.294201 17 6 0 0.385259 -0.438698 1.812024 18 1 0 0.988850 0.357714 2.222986 19 1 0 0.658320 -1.413238 2.188223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467644 1.472804 0.000000 4 C 2.871604 2.524898 1.487065 0.000000 5 C 2.436960 2.832991 2.526043 1.472591 0.000000 6 C 1.458119 2.439444 2.874890 2.467978 1.346838 7 H 1.089408 2.133603 3.469307 3.959311 3.392984 8 H 2.129969 1.090171 2.188260 3.497401 3.923039 9 H 3.441412 3.923259 3.497695 2.186997 1.090389 10 H 2.184208 3.394490 3.961875 3.469540 2.134191 11 O 5.327978 4.568066 3.530728 3.466986 4.545651 12 S 4.847847 3.938950 3.214814 3.703675 4.756145 13 O 4.507817 3.754039 3.570917 4.234810 4.976508 14 C 4.212596 3.776223 2.484948 1.343748 2.441370 15 H 4.872930 4.660417 3.486266 2.137971 2.702756 16 H 4.914083 4.216223 2.772551 2.144143 3.453957 17 C 3.675671 2.443695 1.345560 2.487221 3.780141 18 H 4.598970 3.453281 2.142339 2.771602 4.216263 19 H 4.043400 2.702543 2.137184 3.486294 4.661593 6 7 8 9 10 6 C 0.000000 7 H 2.184185 0.000000 8 H 3.442704 2.492130 0.000000 9 H 2.130521 4.305998 5.013260 0.000000 10 H 1.088624 2.458583 4.305927 2.494680 0.000000 11 O 5.326576 6.241314 5.005510 4.979329 6.248222 12 S 5.220014 5.628572 4.111683 5.439187 6.173508 13 O 5.090793 5.065763 3.758815 5.757638 5.936130 14 C 3.672848 5.298835 4.653642 2.638705 4.571583 15 H 4.042728 5.931103 5.609547 2.440215 4.764326 16 H 4.599853 5.996517 4.919280 3.720683 5.560223 17 C 4.219020 4.574267 2.642113 4.656457 5.304926 18 H 4.916434 5.559802 3.722453 4.917930 5.998792 19 H 4.876590 4.764733 2.442066 5.610096 5.934340 11 12 13 14 15 11 O 0.000000 12 S 1.409201 0.000000 13 O 2.628790 1.407601 0.000000 14 C 3.108955 3.807283 4.695983 0.000000 15 H 3.689258 4.608086 5.487796 1.080705 0.000000 16 H 2.727933 3.502699 4.630450 1.082006 1.800698 17 C 3.346132 2.912246 3.552855 2.942773 4.023027 18 H 3.104288 3.027469 4.019700 2.704497 3.726088 19 H 3.989495 3.230006 3.647018 4.022150 5.102531 16 17 18 19 16 H 0.000000 17 C 2.704777 0.000000 18 H 2.098445 1.080502 0.000000 19 H 3.726960 1.079729 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002591 0.6824421 0.5909633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8034189197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127946351982E-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 -0.000020056 0.000010202 -0.000024855 2 6 0.000030607 0.000023808 -0.000096790 3 6 -0.000059281 0.000051938 -0.000029305 4 6 -0.000142387 0.000056461 0.000000309 5 6 -0.000220613 0.000014547 0.000145132 6 6 -0.000162611 -0.000033436 0.000131332 7 1 0.000005724 0.000006125 -0.000005317 8 1 0.000006770 0.000021755 -0.000022730 9 1 -0.000020201 -0.000018123 0.000028825 10 1 -0.000010006 -0.000009224 0.000025582 11 8 0.000394261 -0.000153119 0.000112573 12 16 0.000361331 -0.000184086 -0.000051521 13 8 0.000093509 0.000028154 -0.000112276 14 6 -0.000123765 0.000053726 -0.000084311 15 1 -0.000013281 0.000000256 -0.000001777 16 1 -0.000018086 0.000006079 -0.000024299 17 6 -0.000083375 0.000105456 0.000007505 18 1 -0.000015749 0.000007294 0.000002823 19 1 -0.000002792 0.000012189 -0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394261 RMS 0.000101452 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 = 0.032484682 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.23584 # 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 -2.536554 -1.208403 -0.284641 2 6 0 -1.453363 -1.372676 0.498985 3 6 0 -0.650664 -0.231940 0.971892 4 6 0 -1.032373 1.116665 0.474876 5 6 0 -2.254723 1.211599 -0.340923 6 6 0 -2.958856 0.122602 -0.704573 7 1 0 -3.130003 -2.053667 -0.631246 8 1 0 -1.125906 -2.362453 0.817692 9 1 0 -2.555368 2.213830 -0.647608 10 1 0 -3.855399 0.192863 -1.318075 11 8 0 2.315311 1.018508 -0.506545 12 16 0 2.247794 -0.387039 -0.433569 13 8 0 1.863565 -1.459250 -1.260478 14 6 0 -0.299943 2.215502 0.723124 15 1 0 -0.562588 3.199237 0.360968 16 1 0 0.627039 2.209031 1.281231 17 6 0 0.380490 -0.432684 1.812548 18 1 0 0.980358 0.365463 2.225591 19 1 0 0.656471 -1.406658 2.187993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467577 1.472835 0.000000 4 C 2.871475 2.524803 1.487099 0.000000 5 C 2.437008 2.833037 2.525925 1.472643 0.000000 6 C 1.458169 2.439450 2.874715 2.467914 1.346834 7 H 1.089397 2.133610 3.469274 3.959111 3.392988 8 H 2.130000 1.090166 2.188314 3.497218 3.923069 9 H 3.441479 3.923278 3.497495 2.187065 1.090371 10 H 2.184236 3.394466 3.961658 3.469519 2.134202 11 O 5.343124 4.575123 3.542090 3.489959 4.577108 12 S 4.856625 3.942042 3.224970 3.721007 4.778795 13 O 4.514004 3.755691 3.579261 4.246558 4.993928 14 C 4.212024 3.775664 2.484928 1.343698 2.441553 15 H 4.872437 4.659926 3.486253 2.137937 2.703085 16 H 4.913160 4.215283 2.772464 2.144090 3.454100 17 C 3.675471 2.443778 1.345466 2.487174 3.779610 18 H 4.598585 3.453301 2.142168 2.771352 4.215292 19 H 4.043345 2.702833 2.137163 3.486277 4.661088 6 7 8 9 10 6 C 0.000000 7 H 2.184219 0.000000 8 H 3.442745 2.492223 0.000000 9 H 2.130559 4.306043 5.013266 0.000000 10 H 1.088629 2.458624 4.305959 2.494778 0.000000 11 O 5.353382 6.253419 5.002647 5.017191 6.278370 12 S 5.238547 5.633597 4.104846 5.466324 6.194159 13 O 5.105588 5.068036 3.751201 5.778763 5.953096 14 C 3.672651 5.298053 4.652830 2.639290 4.571524 15 H 4.042667 5.930354 5.608771 2.441193 4.764459 16 H 4.599484 5.995292 4.917942 3.721311 5.559999 17 C 4.218468 4.574196 2.642532 4.655713 5.304231 18 H 4.915511 5.559565 3.722909 4.916614 5.997658 19 H 4.876081 4.764883 2.442977 5.609321 5.933630 11 12 13 14 15 11 O 0.000000 12 S 1.409059 0.000000 13 O 2.629025 1.407496 0.000000 14 C 3.128008 3.821272 4.703110 0.000000 15 H 3.713551 4.625031 5.496981 1.080682 0.000000 16 H 2.731986 3.508128 4.630936 1.082045 1.800723 17 C 3.350774 2.921293 3.563263 2.943251 4.023348 18 H 3.110166 3.040359 4.032655 2.705406 3.726630 19 H 3.986692 3.231798 3.654011 4.022513 5.102783 16 17 18 19 16 H 0.000000 17 C 2.705872 0.000000 18 H 2.101284 1.080502 0.000000 19 H 3.727773 1.079699 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021750 0.6785907 0.5874404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5623846327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128449247927E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000023506 0.000014146 -0.000019157 2 6 0.000024477 0.000021238 -0.000096737 3 6 -0.000052913 0.000044793 -0.000033187 4 6 -0.000127074 0.000054783 -0.000008320 5 6 -0.000202990 0.000014788 0.000142989 6 6 -0.000157855 -0.000033213 0.000132942 7 1 0.000004352 0.000006436 -0.000004653 8 1 0.000005045 0.000022717 -0.000022925 9 1 -0.000017181 -0.000019161 0.000028943 10 1 -0.000007815 -0.000009343 0.000027127 11 8 0.000351939 -0.000140140 0.000120959 12 16 0.000336200 -0.000164727 -0.000035965 13 8 0.000092324 0.000035970 -0.000101894 14 6 -0.000101422 0.000038101 -0.000100635 15 1 -0.000010581 -0.000000463 -0.000003495 16 1 -0.000019058 0.000004046 -0.000027767 17 6 -0.000076518 0.000093203 0.000001128 18 1 -0.000014785 0.000005901 0.000001961 19 1 -0.000002637 0.000010923 -0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351939 RMS 0.000093996 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 = 0.037916055 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 8.50144 # 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 -2.538389 -1.209039 -0.285705 2 6 0 -1.451386 -1.371614 0.492964 3 6 0 -0.653776 -0.228855 0.969675 4 6 0 -1.039858 1.119226 0.474533 5 6 0 -2.268496 1.212584 -0.332042 6 6 0 -2.969841 0.121999 -0.696311 7 1 0 -3.128362 -2.055632 -0.634955 8 1 0 -1.117150 -2.361255 0.804961 9 1 0 -2.575832 2.214864 -0.631781 10 1 0 -3.870793 0.190906 -1.303482 11 8 0 2.331980 1.013880 -0.500321 12 16 0 2.255942 -0.391435 -0.434002 13 8 0 1.867847 -1.458250 -1.265901 14 6 0 -0.305812 2.218447 0.715950 15 1 0 -0.571991 3.201920 0.355738 16 1 0 0.626021 2.212547 1.266021 17 6 0 0.375813 -0.427045 1.812707 18 1 0 0.971971 0.372751 2.227924 19 1 0 0.654569 -1.400478 2.187418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467489 1.472866 0.000000 4 C 2.871302 2.524675 1.487128 0.000000 5 C 2.437056 2.833087 2.525774 1.472695 0.000000 6 C 1.458222 2.439460 2.874503 2.467828 1.346830 7 H 1.089387 2.133619 3.469225 3.958855 3.392986 8 H 2.130041 1.090158 2.188372 3.496985 3.923098 9 H 3.441552 3.923297 3.497245 2.187137 1.090351 10 H 2.184266 3.394440 3.961394 3.469483 2.134216 11 O 5.357977 4.581599 3.552466 3.511513 4.607839 12 S 4.865807 3.945161 3.234687 3.737624 4.801439 13 O 4.520818 3.757448 3.587170 4.257610 5.011464 14 C 4.211338 3.774997 2.484903 1.343648 2.441757 15 H 4.871830 4.659333 3.486234 2.137902 2.703448 16 H 4.912086 4.214196 2.772390 2.144051 3.454267 17 C 3.675244 2.443888 1.345375 2.487124 3.778981 18 H 4.598154 3.453340 2.142002 2.771112 4.214187 19 H 4.043262 2.703156 2.137139 3.486254 4.660481 6 7 8 9 10 6 C 0.000000 7 H 2.184255 0.000000 8 H 3.442795 2.492336 0.000000 9 H 2.130608 4.306093 5.013267 0.000000 10 H 1.088632 2.458671 4.305997 2.494897 0.000000 11 O 5.379886 6.265409 4.999179 5.054330 6.308466 12 S 5.257493 5.639207 4.097922 5.493446 6.215465 13 O 5.121020 5.071199 3.743540 5.800013 5.971023 14 C 3.672414 5.297120 4.651866 2.639959 4.571446 15 H 4.042574 5.929448 5.607844 2.442305 4.764590 16 H 4.599061 5.993867 4.916389 3.722032 5.559741 17 C 4.217822 4.574121 2.643039 4.654827 5.303410 18 H 4.914460 5.559303 3.723444 4.915100 5.996354 19 H 4.875467 4.765037 2.444027 5.608393 5.932773 11 12 13 14 15 11 O 0.000000 12 S 1.408932 0.000000 13 O 2.629251 1.407397 0.000000 14 C 3.144557 3.833596 4.708569 0.000000 15 H 3.735425 4.640377 5.504517 1.080660 0.000000 16 H 2.732592 3.511046 4.628986 1.082093 1.800752 17 C 3.354541 2.929822 3.573146 2.943826 4.023740 18 H 3.115122 3.052607 4.044993 2.706545 3.727345 19 H 3.983312 3.233328 3.660710 4.022954 5.103094 16 17 18 19 16 H 0.000000 17 C 2.707196 0.000000 18 H 2.104706 1.080501 0.000000 19 H 3.728771 1.079669 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046988 0.6748266 0.5839928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3370113408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128919189423E-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=6.21D-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 -0.000026637 0.000017645 -0.000013618 2 6 0.000018012 0.000018723 -0.000096984 3 6 -0.000047312 0.000038370 -0.000036633 4 6 -0.000112632 0.000054824 -0.000016274 5 6 -0.000186186 0.000015372 0.000141697 6 6 -0.000153647 -0.000032981 0.000134639 7 1 0.000003045 0.000006594 -0.000004047 8 1 0.000003343 0.000023529 -0.000023112 9 1 -0.000014269 -0.000020031 0.000029122 10 1 -0.000005464 -0.000009464 0.000028763 11 8 0.000313713 -0.000127668 0.000128721 12 16 0.000314071 -0.000147349 -0.000022204 13 8 0.000091686 0.000043132 -0.000092691 14 6 -0.000081767 0.000022129 -0.000116152 15 1 -0.000008162 -0.000001137 -0.000005121 16 1 -0.000020708 0.000001939 -0.000031305 17 6 -0.000070660 0.000081979 -0.000004371 18 1 -0.000013881 0.000004704 0.000001198 19 1 -0.000002544 0.000009690 -0.000001627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314071 RMS 0.000087748 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 = 0.044280132 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 8.76703 # 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 -2.540647 -1.209544 -0.286535 2 6 0 -1.449550 -1.370631 0.486685 3 6 0 -0.656732 -0.226044 0.967080 4 6 0 -1.046898 1.121527 0.473680 5 6 0 -2.282235 1.213549 -0.322844 6 6 0 -2.981202 0.121540 -0.687410 7 1 0 -3.127422 -2.057298 -0.638310 8 1 0 -1.108552 -2.360135 0.791680 9 1 0 -2.596185 2.215894 -0.615343 10 1 0 -3.886857 0.189233 -1.287685 11 8 0 2.347752 1.009497 -0.493311 12 16 0 2.264046 -0.395590 -0.434109 13 8 0 1.872348 -1.456862 -1.271235 14 6 0 -0.310579 2.220850 0.707304 15 1 0 -0.580049 3.204061 0.348889 16 1 0 0.626480 2.215253 1.248544 17 6 0 0.371241 -0.421837 1.812499 18 1 0 0.963743 0.379508 2.229955 19 1 0 0.652590 -1.394758 2.186520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467379 1.472895 0.000000 4 C 2.871081 2.524510 1.487152 0.000000 5 C 2.437104 2.833142 2.525588 1.472745 0.000000 6 C 1.458278 2.439474 2.874250 2.467719 1.346828 7 H 1.089375 2.133631 3.469161 3.958539 3.392979 8 H 2.130095 1.090146 2.188436 3.496698 3.923126 9 H 3.441631 3.923315 3.496942 2.187213 1.090328 10 H 2.184298 3.394412 3.961077 3.469430 2.134234 11 O 5.372461 4.587472 3.561773 3.531468 4.637615 12 S 4.875384 3.948336 3.243920 3.753408 4.823939 13 O 4.528281 3.759351 3.594609 4.267882 5.029026 14 C 4.210525 3.774211 2.484873 1.343599 2.441985 15 H 4.871100 4.658630 3.486210 2.137866 2.703850 16 H 4.910845 4.212944 2.772325 2.144025 3.454460 17 C 3.674985 2.444028 1.345287 2.487072 3.778243 18 H 4.597668 3.453398 2.141841 2.770878 4.212930 19 H 4.043150 2.703518 2.137112 3.486225 4.659761 6 7 8 9 10 6 C 0.000000 7 H 2.184291 0.000000 8 H 3.442853 2.492472 0.000000 9 H 2.130669 4.306148 5.013263 0.000000 10 H 1.088634 2.458726 4.306044 2.495042 0.000000 11 O 5.405913 6.277243 4.995163 5.090461 6.338313 12 S 5.276761 5.645431 4.091016 5.520375 6.237324 13 O 5.137037 5.075314 3.735945 5.821264 5.989853 14 C 3.672132 5.296021 4.650732 2.640722 4.571347 15 H 4.042448 5.928370 5.606751 2.443568 4.764719 16 H 4.598578 5.992219 4.914594 3.722854 5.559445 17 C 4.217070 4.574040 2.643645 4.653779 5.302447 18 H 4.913263 5.559010 3.724068 4.913361 5.994857 19 H 4.874739 4.765198 2.445230 5.607297 5.931754 11 12 13 14 15 11 O 0.000000 12 S 1.408823 0.000000 13 O 2.629468 1.407304 0.000000 14 C 3.158414 3.844123 4.712256 0.000000 15 H 3.754654 4.653971 5.510286 1.080638 0.000000 16 H 2.729594 3.511331 4.624490 1.082152 1.800786 17 C 3.357391 2.937797 3.582460 2.944509 4.024207 18 H 3.119061 3.064115 4.056618 2.707933 3.728243 19 H 3.979386 3.234629 3.667116 4.023481 5.103472 16 17 18 19 16 H 0.000000 17 C 2.708771 0.000000 18 H 2.108761 1.080501 0.000000 19 H 3.729968 1.079641 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078325 0.6711672 0.5806412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1285931863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129362259089E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 -0.000029496 0.000020624 -0.000008162 2 6 0.000011304 0.000016307 -0.000097466 3 6 -0.000042414 0.000032679 -0.000039769 4 6 -0.000098954 0.000056422 -0.000023602 5 6 -0.000170228 0.000016193 0.000141070 6 6 -0.000149981 -0.000032536 0.000136437 7 1 0.000001808 0.000006600 -0.000003476 8 1 0.000001701 0.000024107 -0.000023259 9 1 -0.000011509 -0.000020663 0.000029292 10 1 -0.000003019 -0.000009543 0.000030438 11 8 0.000279285 -0.000115893 0.000136027 12 16 0.000294794 -0.000131776 -0.000009977 13 8 0.000091534 0.000049706 -0.000084617 14 6 -0.000064812 0.000005873 -0.000130846 15 1 -0.000006027 -0.000001792 -0.000006671 16 1 -0.000022931 -0.000000228 -0.000034812 17 6 -0.000065552 0.000071712 -0.000009255 18 1 -0.000013005 0.000003707 0.000000511 19 1 -0.000002496 0.000008500 -0.000001862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294794 RMS 0.000082659 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 = 0.051085585 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.03260 # 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 -2.543344 -1.209912 -0.287105 2 6 0 -1.447900 -1.369739 0.480196 3 6 0 -0.659521 -0.223536 0.964120 4 6 0 -1.053441 1.123545 0.472309 5 6 0 -2.295835 1.214496 -0.313380 6 6 0 -2.992865 0.121237 -0.677903 7 1 0 -3.127237 -2.058647 -0.641265 8 1 0 -1.100219 -2.359109 0.777939 9 1 0 -2.616257 2.216924 -0.598384 10 1 0 -3.903482 0.187868 -1.270745 11 8 0 2.362513 1.005401 -0.485542 12 16 0 2.272068 -0.399472 -0.433893 13 8 0 1.877061 -1.455084 -1.276455 14 6 0 -0.314214 2.222675 0.697204 15 1 0 -0.586700 3.205627 0.340429 16 1 0 0.628399 2.217088 1.228852 17 6 0 0.366794 -0.417109 1.811923 18 1 0 0.955735 0.385678 2.231641 19 1 0 0.650523 -1.389549 2.185315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467244 1.472924 0.000000 4 C 2.870809 2.524307 1.487171 0.000000 5 C 2.437152 2.833202 2.525365 1.472794 0.000000 6 C 1.458338 2.439493 2.873953 2.467585 1.346828 7 H 1.089362 2.133646 3.469080 3.958159 3.392964 8 H 2.130160 1.090131 2.188505 3.496352 3.923153 9 H 3.441717 3.923333 3.496581 2.187294 1.090302 10 H 2.184333 3.394381 3.960702 3.469361 2.134254 11 O 5.386504 4.592732 3.569944 3.549673 4.666216 12 S 4.885341 3.951599 3.252631 3.768261 4.846148 13 O 4.536398 3.761445 3.601546 4.277306 5.046507 14 C 4.209577 3.773297 2.484839 1.343547 2.442238 15 H 4.870241 4.657809 3.486181 2.137827 2.704295 16 H 4.909421 4.211512 2.772267 2.144010 3.454680 17 C 3.674692 2.444200 1.345200 2.487016 3.777386 18 H 4.597124 3.453477 2.141682 2.770647 4.211506 19 H 4.043009 2.703923 2.137082 3.486191 4.658922 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.442921 2.492633 0.000000 9 H 2.130742 4.306210 5.013254 0.000000 10 H 1.088634 2.458786 4.306098 2.495213 0.000000 11 O 5.431282 6.288879 4.990674 5.125297 6.367700 12 S 5.296244 5.652287 4.084242 5.546918 6.259609 13 O 5.153565 5.080428 3.728538 5.842373 6.009492 14 C 3.671802 5.294744 4.649416 2.641586 4.571226 15 H 4.042289 5.927110 5.605480 2.444996 4.764850 16 H 4.598028 5.990330 4.912538 3.723786 5.559107 17 C 4.216203 4.573952 2.644356 4.652558 5.301330 18 H 4.911906 5.558684 3.724789 4.911377 5.993148 19 H 4.873887 4.765367 2.446600 5.606021 5.930561 11 12 13 14 15 11 O 0.000000 12 S 1.408729 0.000000 13 O 2.629676 1.407216 0.000000 14 C 3.169466 3.852777 4.714120 0.000000 15 H 3.771085 4.665713 5.514224 1.080617 0.000000 16 H 2.722955 3.508953 4.617420 1.082221 1.800826 17 C 3.359282 2.945177 3.591153 2.945306 4.024756 18 H 3.121885 3.074778 4.067430 2.709581 3.729331 19 H 3.974944 3.235723 3.673220 4.024097 5.103918 16 17 18 19 16 H 0.000000 17 C 2.710609 0.000000 18 H 2.113480 1.080500 0.000000 19 H 3.731373 1.079613 1.801869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115648 0.6676291 0.5774049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9381610255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129784087571E-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 -0.000032145 0.000023034 -0.000002730 2 6 0.000004429 0.000014017 -0.000098054 3 6 -0.000038151 0.000027712 -0.000042701 4 6 -0.000086005 0.000059250 -0.000030322 5 6 -0.000155201 0.000017128 0.000140851 6 6 -0.000146787 -0.000031701 0.000138283 7 1 0.000000650 0.000006460 -0.000002919 8 1 0.000000160 0.000024378 -0.000023322 9 1 -0.000008965 -0.000020988 0.000029395 10 1 -0.000000568 -0.000009537 0.000032076 11 8 0.000248357 -0.000104946 0.000142972 12 16 0.000278191 -0.000117785 0.000000992 13 8 0.000091797 0.000055683 -0.000077648 14 6 -0.000050488 -0.000010444 -0.000144656 15 1 -0.000004183 -0.000002443 -0.000008136 16 1 -0.000025527 -0.000002412 -0.000038150 17 6 -0.000060965 0.000062320 -0.000013766 18 1 -0.000012126 0.000002911 -0.000000107 19 1 -0.000002472 0.000007362 -0.000002059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278191 RMS 0.000078653 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 = 0.058106572 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 9.29818 # 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 -2.546484 -1.210139 -0.287395 2 6 0 -1.446477 -1.368947 0.473556 3 6 0 -0.662135 -0.221351 0.960815 4 6 0 -1.059451 1.125269 0.470427 5 6 0 -2.309189 1.215426 -0.303712 6 6 0 -3.004747 0.121098 -0.667844 7 1 0 -3.127845 -2.059665 -0.643776 8 1 0 -1.092259 -2.358189 0.763853 9 1 0 -2.635873 2.217958 -0.581021 10 1 0 -3.920536 0.186829 -1.252761 11 8 0 2.376180 1.001624 -0.477061 12 16 0 2.279975 -0.403060 -0.433361 13 8 0 1.881975 -1.452924 -1.281539 14 6 0 -0.316729 2.223899 0.685718 15 1 0 -0.591938 3.206606 0.330421 16 1 0 0.631702 2.218016 1.207083 17 6 0 0.362504 -0.412892 1.810968 18 1 0 0.948023 0.391219 2.232930 19 1 0 0.648379 -1.384887 2.183809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467085 1.472953 0.000000 4 C 2.870487 2.524066 1.487187 0.000000 5 C 2.437200 2.833267 2.525103 1.472842 0.000000 6 C 1.458403 2.439515 2.873610 2.467427 1.346828 7 H 1.089349 2.133664 3.468983 3.957715 3.392944 8 H 2.130238 1.090111 2.188579 3.495948 3.923179 9 H 3.441810 3.923351 3.496160 2.187378 1.090272 10 H 2.184369 3.394345 3.960267 3.469273 2.134279 11 O 5.400046 4.597390 3.576942 3.566032 4.693447 12 S 4.895651 3.954982 3.260791 3.782114 4.867929 13 O 4.545164 3.763775 3.607966 4.285843 5.063802 14 C 4.208489 3.772252 2.484800 1.343494 2.442516 15 H 4.869249 4.656867 3.486146 2.137787 2.704787 16 H 4.907808 4.209892 2.772214 2.144004 3.454927 17 C 3.674363 2.444406 1.345114 2.486955 3.776405 18 H 4.596517 3.453579 2.141523 2.770414 4.209904 19 H 4.042838 2.704374 2.137048 3.486150 4.657960 6 7 8 9 10 6 C 0.000000 7 H 2.184368 0.000000 8 H 3.442998 2.492819 0.000000 9 H 2.130828 4.306279 5.013238 0.000000 10 H 1.088631 2.458854 4.306159 2.495411 0.000000 11 O 5.455832 6.300284 4.985808 5.158581 6.396424 12 S 5.315827 5.659782 4.077722 5.572890 6.282175 13 O 5.170514 5.086568 3.721451 5.863195 6.029822 14 C 3.671422 5.293284 4.647911 2.642555 4.571081 15 H 4.042095 5.925664 5.604027 2.446594 4.764985 16 H 4.597409 5.988190 4.910208 3.724830 5.558724 17 C 4.215214 4.573857 2.645177 4.651156 5.300050 18 H 4.910381 5.558324 3.725611 4.909135 5.991217 19 H 4.872909 4.765546 2.448144 5.604559 5.929189 11 12 13 14 15 11 O 0.000000 12 S 1.408652 0.000000 13 O 2.629873 1.407134 0.000000 14 C 3.177699 3.859550 4.714173 0.000000 15 H 3.784666 4.675568 5.516328 1.080596 0.000000 16 H 2.712776 3.503983 4.607843 1.082301 1.800872 17 C 3.360183 2.951916 3.599175 2.946220 4.025388 18 H 3.123504 3.084491 4.077330 2.711490 3.730606 19 H 3.970008 3.236614 3.678998 4.024803 5.104433 16 17 18 19 16 H 0.000000 17 C 2.712715 0.000000 18 H 2.118870 1.080499 0.000000 19 H 3.732985 1.079587 1.801874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158711 0.6642257 0.5742995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7662923708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130189682009E-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 -0.000034665 0.000024848 0.000002694 2 6 -0.000002506 0.000011890 -0.000098581 3 6 -0.000034484 0.000023422 -0.000045519 4 6 -0.000073813 0.000062813 -0.000036470 5 6 -0.000141210 0.000018034 0.000140745 6 6 -0.000143972 -0.000030337 0.000140106 7 1 -0.000000423 0.000006198 -0.000002347 8 1 -0.000001245 0.000024294 -0.000023266 9 1 -0.000006692 -0.000020967 0.000029373 10 1 0.000001782 -0.000009411 0.000033593 11 8 0.000220636 -0.000095046 0.000149574 12 16 0.000264025 -0.000105120 0.000010855 13 8 0.000092435 0.000061131 -0.000071658 14 6 -0.000038648 -0.000026415 -0.000157412 15 1 -0.000002617 -0.000003103 -0.000009506 16 1 -0.000028264 -0.000004540 -0.000041149 17 6 -0.000056670 0.000053713 -0.000018111 18 1 -0.000011218 0.000002312 -0.000000672 19 1 -0.000002451 0.000006287 -0.000002249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264025 RMS 0.000075614 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 = 0.064815184 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.56376 # 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 -2.550065 -1.210224 -0.287386 2 6 0 -1.445321 -1.368259 0.466830 3 6 0 -0.664570 -0.219498 0.957189 4 6 0 -1.064914 1.126696 0.468053 5 6 0 -2.322202 1.216341 -0.293912 6 6 0 -3.016761 0.121129 -0.657299 7 1 0 -3.129269 -2.060350 -0.645798 8 1 0 -1.084770 -2.357380 0.749552 9 1 0 -2.654879 2.219002 -0.563393 10 1 0 -3.937880 0.186126 -1.233860 11 8 0 2.388710 0.998181 -0.467929 12 16 0 2.287743 -0.406341 -0.432532 13 8 0 1.887076 -1.450402 -1.286471 14 6 0 -0.318184 2.224524 0.672964 15 1 0 -0.595814 3.207002 0.318979 16 1 0 0.636249 2.218035 1.183446 17 6 0 0.358404 -0.409204 1.809619 18 1 0 0.940683 0.396113 2.233758 19 1 0 0.646181 -1.380788 2.181994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466900 1.472982 0.000000 4 C 2.870115 2.523789 1.487201 0.000000 5 C 2.437249 2.833338 2.524803 1.472889 0.000000 6 C 1.458472 2.439541 2.873221 2.467243 1.346830 7 H 1.089335 2.133685 3.468869 3.957208 3.392917 8 H 2.130328 1.090087 2.188658 3.495486 3.923205 9 H 3.441912 3.923369 3.495680 2.187465 1.090240 10 H 2.184408 3.394305 3.959771 3.469167 2.134306 11 O 5.413053 4.601478 3.582768 3.580516 4.719170 12 S 4.906290 3.958523 3.268392 3.794939 4.889162 13 O 4.554567 3.766389 3.613867 4.293487 5.080818 14 C 4.207263 3.771077 2.484756 1.343437 2.442821 15 H 4.868127 4.655806 3.486106 2.137744 2.705325 16 H 4.906007 4.208084 2.772163 2.144006 3.455200 17 C 3.673997 2.444646 1.345028 2.486890 3.775300 18 H 4.595847 3.453702 2.141364 2.770177 4.208124 19 H 4.042637 2.704871 2.137010 3.486103 4.656875 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.443083 2.493032 0.000000 9 H 2.130927 4.306355 5.013216 0.000000 10 H 1.088627 2.458927 4.306226 2.495637 0.000000 11 O 5.479434 6.311445 4.980673 5.190116 6.424315 12 S 5.335401 5.667914 4.071574 5.598130 6.304881 13 O 5.187791 5.093743 3.714817 5.883598 6.050711 14 C 3.670993 5.291643 4.646221 2.643625 4.570914 15 H 4.041870 5.924035 5.602394 2.448362 4.765125 16 H 4.596720 5.985803 4.907605 3.725986 5.558298 17 C 4.214104 4.573754 2.646107 4.649573 5.298608 18 H 4.908685 5.557928 3.726533 4.906633 5.989061 19 H 4.871804 4.765736 2.449860 5.602913 5.927638 11 12 13 14 15 11 O 0.000000 12 S 1.408591 0.000000 13 O 2.630058 1.407057 0.000000 14 C 3.183210 3.864509 4.712498 0.000000 15 H 3.795457 4.683579 5.516667 1.080576 0.000000 16 H 2.699297 3.496594 4.595921 1.082393 1.800927 17 C 3.360074 2.957972 3.606481 2.947250 4.026101 18 H 3.123840 3.093154 4.086232 2.713653 3.732063 19 H 3.964592 3.237286 3.684416 4.025599 5.105016 16 17 18 19 16 H 0.000000 17 C 2.715083 0.000000 18 H 2.124908 1.080499 0.000000 19 H 3.734799 1.079562 1.801885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207156 0.6609646 0.5713344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6129767856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130583253716E-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 -0.000037130 0.000026073 0.000008126 2 6 -0.000009413 0.000009964 -0.000098869 3 6 -0.000031383 0.000019728 -0.000048288 4 6 -0.000062508 0.000066509 -0.000042084 5 6 -0.000128349 0.000018774 0.000140441 6 6 -0.000141437 -0.000028362 0.000141838 7 1 -0.000001403 0.000005841 -0.000001749 8 1 -0.000002491 0.000023841 -0.000023067 9 1 -0.000004719 -0.000020595 0.000029165 10 1 0.000003946 -0.000009145 0.000034900 11 8 0.000195875 -0.000086322 0.000155750 12 16 0.000252045 -0.000093535 0.000019771 13 8 0.000093387 0.000066051 -0.000066539 14 6 -0.000029080 -0.000041508 -0.000168879 15 1 -0.000001321 -0.000003758 -0.000010760 16 1 -0.000030874 -0.000006531 -0.000043632 17 6 -0.000052461 0.000045802 -0.000022466 18 1 -0.000010261 0.000001876 -0.000001204 19 1 -0.000002422 0.000005295 -0.000002455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252045 RMS 0.000073390 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 = 0.000000028 at pt 33 Maximum DWI gradient std dev = 0.070734043 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 9.82935 # 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 -9.82935 2 -0.00761 -9.56376 3 -0.00757 -9.29818 4 -0.00753 -9.03260 5 -0.00748 -8.76703 6 -0.00744 -8.50144 7 -0.00739 -8.23584 8 -0.00733 -7.97022 9 -0.00727 -7.70459 10 -0.00721 -7.43895 11 -0.00714 -7.17329 12 -0.00706 -6.90763 13 -0.00698 -6.64195 14 -0.00689 -6.37628 15 -0.00679 -6.11060 16 -0.00667 -5.84491 17 -0.00655 -5.57923 18 -0.00642 -5.31354 19 -0.00627 -5.04786 20 -0.00611 -4.78218 21 -0.00594 -4.51649 22 -0.00574 -4.25081 23 -0.00553 -3.98513 24 -0.00529 -3.71945 25 -0.00503 -3.45376 26 -0.00474 -3.18808 27 -0.00442 -2.92239 28 -0.00407 -2.65671 29 -0.00369 -2.39103 30 -0.00327 -2.12534 31 -0.00282 -1.85966 32 -0.00235 -1.59398 33 -0.00185 -1.32830 34 -0.00135 -1.06262 35 -0.00087 -0.79695 36 -0.00045 -0.53129 37 -0.00013 -0.26566 38 0.00000 0.00000 39 -0.00017 0.26566 40 -0.00079 0.53124 41 -0.00205 0.79688 42 -0.00413 1.06254 43 -0.00718 1.32821 44 -0.01122 1.59390 45 -0.01616 1.85959 46 -0.02180 2.12529 47 -0.02787 2.39098 48 -0.03407 2.65667 49 -0.04010 2.92235 50 -0.04566 3.18798 51 -0.05049 3.45348 52 -0.05441 3.71862 53 -0.05738 3.98312 54 -0.05961 4.24740 55 -0.06129 4.51186 56 -0.06261 4.77635 57 -0.06369 5.04124 58 -0.06461 5.30649 59 -0.06541 5.57192 60 -0.06612 5.83741 61 -0.06675 6.10292 62 -0.06732 6.36845 63 -0.06782 6.63400 64 -0.06828 6.89956 65 -0.06869 7.16515 66 -0.06906 7.43077 67 -0.06940 7.69641 68 -0.06971 7.96207 69 -0.06999 8.22774 70 -0.07024 8.49342 71 -0.07046 8.75911 72 -0.07067 9.02481 73 -0.07085 9.29051 74 -0.07101 9.55622 75 -0.07115 9.82193 76 -0.07127 10.08764 77 -0.07138 10.35335 78 -0.07147 10.61905 79 -0.07155 10.88474 80 -0.07161 11.15043 81 -0.07167 11.41612 82 -0.07172 11.68181 83 -0.07176 11.94750 84 -0.07180 12.21320 -------------------------------------------------------------------------- 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 -2.550065 -1.210224 -0.287386 2 6 0 -1.445321 -1.368259 0.466830 3 6 0 -0.664570 -0.219498 0.957189 4 6 0 -1.064914 1.126696 0.468053 5 6 0 -2.322202 1.216341 -0.293912 6 6 0 -3.016761 0.121129 -0.657299 7 1 0 -3.129269 -2.060350 -0.645798 8 1 0 -1.084770 -2.357380 0.749552 9 1 0 -2.654879 2.219002 -0.563393 10 1 0 -3.937880 0.186126 -1.233860 11 8 0 2.388710 0.998181 -0.467929 12 16 0 2.287743 -0.406341 -0.432532 13 8 0 1.887076 -1.450402 -1.286471 14 6 0 -0.318184 2.224524 0.672964 15 1 0 -0.595814 3.207002 0.318979 16 1 0 0.636249 2.218035 1.183446 17 6 0 0.358404 -0.409204 1.809619 18 1 0 0.940683 0.396113 2.233758 19 1 0 0.646181 -1.380788 2.181994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466900 1.472982 0.000000 4 C 2.870115 2.523789 1.487201 0.000000 5 C 2.437249 2.833338 2.524803 1.472889 0.000000 6 C 1.458472 2.439541 2.873221 2.467243 1.346830 7 H 1.089335 2.133685 3.468869 3.957208 3.392917 8 H 2.130328 1.090087 2.188658 3.495486 3.923205 9 H 3.441912 3.923369 3.495680 2.187465 1.090240 10 H 2.184408 3.394305 3.959771 3.469167 2.134306 11 O 5.413053 4.601478 3.582768 3.580516 4.719170 12 S 4.906290 3.958523 3.268392 3.794939 4.889162 13 O 4.554567 3.766389 3.613867 4.293487 5.080818 14 C 4.207263 3.771077 2.484756 1.343437 2.442821 15 H 4.868127 4.655806 3.486106 2.137744 2.705325 16 H 4.906007 4.208084 2.772163 2.144006 3.455200 17 C 3.673997 2.444646 1.345028 2.486890 3.775300 18 H 4.595847 3.453702 2.141364 2.770177 4.208124 19 H 4.042637 2.704871 2.137010 3.486103 4.656875 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.443083 2.493032 0.000000 9 H 2.130927 4.306355 5.013216 0.000000 10 H 1.088627 2.458927 4.306226 2.495637 0.000000 11 O 5.479434 6.311445 4.980673 5.190116 6.424315 12 S 5.335401 5.667914 4.071574 5.598130 6.304881 13 O 5.187791 5.093743 3.714817 5.883598 6.050711 14 C 3.670993 5.291643 4.646221 2.643625 4.570914 15 H 4.041870 5.924035 5.602394 2.448362 4.765125 16 H 4.596720 5.985803 4.907605 3.725986 5.558298 17 C 4.214104 4.573754 2.646107 4.649573 5.298608 18 H 4.908685 5.557928 3.726533 4.906633 5.989061 19 H 4.871804 4.765736 2.449860 5.602913 5.927638 11 12 13 14 15 11 O 0.000000 12 S 1.408591 0.000000 13 O 2.630058 1.407057 0.000000 14 C 3.183210 3.864509 4.712498 0.000000 15 H 3.795457 4.683579 5.516667 1.080576 0.000000 16 H 2.699297 3.496594 4.595921 1.082393 1.800927 17 C 3.360074 2.957972 3.606481 2.947250 4.026101 18 H 3.123840 3.093154 4.086232 2.713653 3.732063 19 H 3.964592 3.237286 3.684416 4.025599 5.105016 16 17 18 19 16 H 0.000000 17 C 2.715083 0.000000 18 H 2.124908 1.080499 0.000000 19 H 3.734799 1.079562 1.801885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207156 0.6609646 0.5713344 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39696 -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 0.22046 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 4.110233 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194934 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901481 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984099 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148145 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155992 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.853629 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843951 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849569 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850885 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.582267 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855091 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.571776 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.317293 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843924 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834797 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.428344 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834478 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839112 Mulliken charges: 1 1 C -0.110233 2 C -0.194934 3 C 0.098519 4 C 0.015901 5 C -0.148145 6 C -0.155992 7 H 0.146371 8 H 0.156049 9 H 0.150431 10 H 0.149115 11 O -0.582267 12 S 1.144909 13 O -0.571776 14 C -0.317293 15 H 0.156076 16 H 0.165203 17 C -0.428344 18 H 0.165522 19 H 0.160888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036138 2 C -0.038884 3 C 0.098519 4 C 0.015901 5 C 0.002286 6 C -0.006877 11 O -0.582267 12 S 1.144909 13 O -0.571776 14 C 0.003986 17 C -0.101934 APT charges: 1 1 C -0.110233 2 C -0.194934 3 C 0.098519 4 C 0.015901 5 C -0.148145 6 C -0.155992 7 H 0.146371 8 H 0.156049 9 H 0.150431 10 H 0.149115 11 O -0.582267 12 S 1.144909 13 O -0.571776 14 C -0.317293 15 H 0.156076 16 H 0.165203 17 C -0.428344 18 H 0.165522 19 H 0.160888 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036138 2 C -0.038884 3 C 0.098519 4 C 0.015901 5 C 0.002286 6 C -0.006877 11 O -0.582267 12 S 1.144909 13 O -0.571776 14 C 0.003986 17 C -0.101934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2630 Z= 1.4871 Tot= 1.5155 N-N= 3.286129767856D+02 E-N=-5.858662297602D+02 KE=-3.419245337441D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.542 17.860 120.052 34.987 10.020 44.915 This type of calculation cannot be archived. TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 6 minutes 43.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 16 15:45:35 2017.