Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11988. 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 19-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diel s-alder- endo-irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(4,14)) pm6 geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=4,102=14/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=4,102=14/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=4,102=14/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.51564 -1.17079 -0.23123 C 1.42786 -1.40197 0.54121 C 0.48959 -0.33535 0.88068 C 0.76251 0.99845 0.35244 C 1.93559 1.17377 -0.49827 C 2.77851 0.14929 -0.7668 H 3.21975 -1.96597 -0.47672 H 1.21491 -2.394 0.93842 H 2.10952 2.17198 -0.90104 H 3.66157 0.27961 -1.38855 O -1.76672 1.13234 -0.44923 S -2.06528 -0.27945 -0.28943 O -1.81703 -1.38205 -1.1588 C -0.12965 2.02163 0.52502 H -0.88684 2.0415 1.30125 H -0.05855 2.94954 -0.02941 C -0.67849 -0.62091 1.54608 H -0.90999 -1.62744 1.87097 H -1.24521 0.12903 2.08544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515643 -1.170789 -0.231234 2 6 0 1.427858 -1.401974 0.541210 3 6 0 0.489587 -0.335346 0.880684 4 6 0 0.762507 0.998448 0.352442 5 6 0 1.935586 1.173765 -0.498266 6 6 0 2.778511 0.149289 -0.766804 7 1 0 3.219747 -1.965974 -0.476722 8 1 0 1.214910 -2.393998 0.938415 9 1 0 2.109516 2.171979 -0.901038 10 1 0 3.661573 0.279613 -1.388546 11 8 0 -1.766719 1.132340 -0.449231 12 16 0 -2.065277 -0.279454 -0.289433 13 8 0 -1.817034 -1.382053 -1.158802 14 6 0 -0.129653 2.021633 0.525022 15 1 0 -0.886835 2.041497 1.301251 16 1 0 -0.058546 2.949536 -0.029408 17 6 0 -0.678491 -0.620905 1.546083 18 1 0 -0.909987 -1.627438 1.870974 19 1 0 -1.245209 0.129027 2.085441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354028 0.000000 3 C 2.457484 1.460579 0.000000 4 C 2.849518 2.498069 1.460319 0.000000 5 C 2.429960 2.823602 2.503963 1.459642 0.000000 6 C 1.448634 2.437536 2.861514 2.457245 1.353583 7 H 1.090113 2.136621 3.457640 3.938698 3.392270 8 H 2.134532 1.089601 2.183455 3.472279 3.913101 9 H 3.433318 3.913806 3.476404 2.182389 1.090371 10 H 2.180870 3.397231 3.948300 3.457217 2.138022 11 O 4.867294 4.196313 3.002281 2.656613 3.702861 12 S 4.667193 3.761916 2.810628 3.168817 4.261732 13 O 4.435888 3.663299 3.252015 3.821606 4.588101 14 C 4.214389 3.761275 2.462784 1.368445 2.455852 15 H 4.923835 4.218170 2.778632 2.169912 3.457930 16 H 4.862536 4.633642 3.452415 2.150972 2.711043 17 C 3.696447 2.461005 1.374302 2.474582 3.772745 18 H 4.045089 2.699005 2.146854 3.463878 4.642986 19 H 4.604401 3.445853 2.162545 2.791075 4.229004 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438158 2.491022 0.000000 9 H 2.134677 4.305266 5.003204 0.000000 10 H 1.087817 2.463594 4.306867 2.495515 0.000000 11 O 4.661154 5.870703 4.821901 4.038586 5.574568 12 S 4.886101 5.550757 4.091275 4.879803 5.858107 13 O 4.859805 5.116186 3.822962 5.302394 5.729664 14 C 3.692141 5.303111 4.634279 2.658971 4.590182 15 H 4.614332 6.007081 4.921646 3.720917 5.570212 16 H 4.053891 5.925330 5.577789 2.462687 4.776508 17 C 4.230072 4.593170 2.664223 4.643445 5.315932 18 H 4.870282 4.762456 2.443863 5.589009 5.929627 19 H 4.932143 5.557836 3.705875 4.934257 6.013965 11 12 13 14 15 11 O 0.000000 12 S 1.451838 0.000000 13 O 2.613081 1.425886 0.000000 14 C 2.102379 3.115281 4.155430 0.000000 15 H 2.159849 3.050543 4.317155 1.084551 0.000000 16 H 2.529092 3.810638 4.809415 1.083260 1.811422 17 C 2.870433 2.325701 3.031836 2.885619 2.681741 18 H 3.705903 2.796268 3.172143 3.966891 3.712978 19 H 2.775459 2.545466 3.624287 2.694686 2.097839 16 17 18 19 16 H 0.000000 17 C 3.951525 0.000000 18 H 5.028429 1.082706 0.000000 19 H 3.719681 1.083732 1.800983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575870 0.8108645 0.6889609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0709871882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824204541E-02 A.U. after 22 cycles NFock= 21 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=1.42D-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=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09744 -1.08153 -1.01591 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43962 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37825 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058273 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243039 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808412 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142028 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079217 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209095 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 0.857457 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 0.856487 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846396 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645426 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808473 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 6.621926 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101312 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848900 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852586 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529678 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826396 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 0.826684 Mulliken charges: 1 1 C -0.058273 2 C -0.243039 3 C 0.191588 4 C -0.142028 5 C -0.079217 6 C -0.209095 7 H 0.142543 8 H 0.161787 9 H 0.143513 10 H 0.153604 11 O -0.645426 12 S 1.191527 13 O -0.621926 14 C -0.101312 15 H 0.151100 16 H 0.147414 17 C -0.529678 18 H 0.173604 19 H 0.173316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084270 2 C -0.081252 3 C 0.191588 4 C -0.142028 5 C 0.064295 6 C -0.055491 11 O -0.645426 12 S 1.191527 13 O -0.621926 14 C 0.197202 17 C -0.182759 APT charges: 1 1 C -0.058273 2 C -0.243039 3 C 0.191588 4 C -0.142028 5 C -0.079217 6 C -0.209095 7 H 0.142543 8 H 0.161787 9 H 0.143513 10 H 0.153604 11 O -0.645426 12 S 1.191527 13 O -0.621926 14 C -0.101312 15 H 0.151100 16 H 0.147414 17 C -0.529678 18 H 0.173604 19 H 0.173316 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084270 2 C -0.081252 3 C 0.191588 4 C -0.142028 5 C 0.064295 6 C -0.055491 11 O -0.645426 12 S 1.191527 13 O -0.621926 14 C 0.197202 17 C -0.182759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4330 Y= 1.3990 Z= 2.4967 Tot= 2.8945 N-N= 3.410709871882D+02 E-N=-6.107218450098D+02 KE=-3.438875184609D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.501 -5.256 124.269 -19.009 1.580 50.916 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004694 0.000008298 -0.000010155 2 6 -0.000010844 0.000002252 0.000005802 3 6 0.000026387 0.000004674 -0.000034228 4 6 0.000048840 -0.000042035 0.000020045 5 6 -0.000012744 0.000005441 0.000011214 6 6 0.000004381 -0.000013544 0.000002183 7 1 0.000000818 0.000000291 0.000000844 8 1 0.000003033 0.000001653 0.000005209 9 1 -0.000000119 0.000000034 0.000000471 10 1 -0.000000965 -0.000000606 -0.000000992 11 8 0.000012403 0.000049724 0.000014318 12 16 -0.000005639 -0.000051778 0.000004910 13 8 0.000000153 -0.000000410 -0.000000818 14 6 -0.000062857 0.000024710 -0.000009965 15 1 0.000004977 0.000000174 0.000008411 16 1 0.000011621 0.000002509 -0.000015101 17 6 -0.000030618 0.000010877 -0.000001461 18 1 -0.000000430 -0.000001495 -0.000007141 19 1 0.000006911 -0.000000769 0.000006455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062857 RMS 0.000018381 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: 4 14 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2659 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 2.557624 -1.160214 -0.210975 2 6 0 1.468675 -1.391623 0.562074 3 6 0 0.531006 -0.325860 0.897327 4 6 0 0.802317 1.003806 0.370071 5 6 0 1.974401 1.182791 -0.477528 6 6 0 2.819799 0.158407 -0.745761 7 1 0 3.261451 -1.956025 -0.455450 8 1 0 1.256421 -2.383669 0.959380 9 1 0 2.148374 2.181086 -0.879913 10 1 0 3.703157 0.290833 -1.366519 11 8 0 -1.709368 1.146822 -0.421535 12 16 0 -2.019154 -0.269439 -0.262629 13 8 0 -1.773708 -1.370123 -1.137864 14 6 0 -0.105100 2.022023 0.533278 15 1 0 -0.842762 2.050907 1.328887 16 1 0 -0.040253 2.945221 -0.030485 17 6 0 -0.648526 -0.611987 1.552286 18 1 0 -0.876603 -1.619312 1.877911 19 1 0 -1.202059 0.136149 2.108457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355347 0.000000 3 C 2.455944 1.458584 0.000000 4 C 2.846348 2.493787 1.455891 0.000000 5 C 2.429171 2.822080 2.499928 1.457477 0.000000 6 C 1.446890 2.436916 2.858815 2.455608 1.354994 7 H 1.090164 2.137277 3.455832 3.935660 3.392514 8 H 2.135346 1.089523 2.182810 3.468210 3.911501 9 H 3.432091 3.912233 3.472641 2.181815 1.090309 10 H 2.180152 3.397505 3.945611 3.455278 2.138806 11 O 4.855303 4.184632 2.987886 2.637357 3.684370 12 S 4.662944 3.755580 2.802142 3.159456 4.254837 13 O 4.434368 3.661051 3.247182 3.813831 4.582765 14 C 4.215524 3.759065 2.459617 1.373611 2.459748 15 H 4.923931 4.216842 2.778939 2.173024 3.457335 16 H 4.861701 4.629924 3.447773 2.153941 2.713824 17 C 3.699871 2.463918 1.379180 2.472522 3.771091 18 H 4.045755 2.698815 2.148471 3.460217 4.639838 19 H 4.603861 3.443575 2.164210 2.791476 4.227609 6 7 8 9 10 6 C 0.000000 7 H 2.179486 0.000000 8 H 3.437121 2.490938 0.000000 9 H 2.135425 4.305206 5.001557 0.000000 10 H 1.087750 2.464451 4.306888 2.495434 0.000000 11 O 4.647089 5.859851 4.813232 4.020197 5.560678 12 S 4.881796 5.546760 4.085666 4.873849 5.854684 13 O 4.857000 5.114861 3.821961 5.297202 5.727749 14 C 3.696489 5.304348 4.630921 2.664686 4.594460 15 H 4.615200 6.006990 4.920221 3.720570 5.570319 16 H 4.056827 5.924868 5.572994 2.468911 4.779527 17 C 4.231289 4.596234 2.668187 4.641067 5.317110 18 H 4.869017 4.762504 2.444941 5.585616 5.928675 19 H 4.931774 5.556414 3.703240 4.933308 6.013363 11 12 13 14 15 11 O 0.000000 12 S 1.458429 0.000000 13 O 2.617686 1.427510 0.000000 14 C 2.061873 3.089963 4.133234 0.000000 15 H 2.152289 3.049726 4.319139 1.085345 0.000000 16 H 2.484572 3.782060 4.780517 1.083664 1.814306 17 C 2.848642 2.299973 3.012924 2.876057 2.679299 18 H 3.692214 2.776597 3.156230 3.957598 3.711210 19 H 2.771224 2.540511 3.624119 2.690917 2.098362 16 17 18 19 16 H 0.000000 17 C 3.940671 0.000000 18 H 5.017610 1.082938 0.000000 19 H 3.716955 1.084173 1.800199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6664031 0.8142269 0.6910622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4366511495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.078119 0.017433 0.037572 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558435376689E-02 A.U. after 15 cycles NFock= 14 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=1.41D-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=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-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=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152641 0.000244783 -0.000072270 2 6 -0.000212512 0.000175638 0.000196268 3 6 0.000379316 0.000152715 -0.000599278 4 6 0.000209259 -0.000817127 -0.000266888 5 6 -0.000421092 0.000049050 0.000211588 6 6 0.000030967 -0.000204930 0.000128782 7 1 -0.000000840 0.000005817 0.000008462 8 1 0.000001009 0.000009946 0.000010218 9 1 -0.000023083 -0.000003727 0.000007796 10 1 -0.000004240 0.000013837 0.000012808 11 8 0.002431573 0.001330617 0.001158037 12 16 0.001198479 -0.000280818 0.001952872 13 8 0.000262097 0.000301382 0.000123883 14 6 -0.002478917 -0.000849123 -0.001297717 15 1 0.000192949 0.000064205 0.000015335 16 1 -0.000145831 -0.000117635 -0.000135007 17 6 -0.001634909 0.000025433 -0.001424475 18 1 -0.000041284 -0.000009922 -0.000080334 19 1 0.000104417 -0.000090140 0.000049920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002478917 RMS 0.000721874 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 = 0.000003105 at pt 43 Maximum DWI gradient std dev = 0.071504166 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 0.26573 # 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 2.558281 -1.158862 -0.211057 2 6 0 1.467934 -1.390333 0.563127 3 6 0 0.531882 -0.325260 0.893753 4 6 0 0.801605 0.999400 0.368009 5 6 0 1.971966 1.182603 -0.476193 6 6 0 2.819758 0.157751 -0.744801 7 1 0 3.261299 -1.955722 -0.454679 8 1 0 1.256288 -2.382482 0.960233 9 1 0 2.146207 2.180801 -0.878488 10 1 0 3.702944 0.292456 -1.365193 11 8 0 -1.693806 1.153496 -0.413580 12 16 0 -2.015100 -0.269317 -0.256256 13 8 0 -1.771981 -1.368254 -1.137170 14 6 0 -0.123110 2.012913 0.521462 15 1 0 -0.837626 2.053084 1.338220 16 1 0 -0.060812 2.932462 -0.049337 17 6 0 -0.660254 -0.611715 1.538849 18 1 0 -0.882829 -1.619683 1.867143 19 1 0 -1.198133 0.133976 2.113831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357127 0.000000 3 C 2.453933 1.455983 0.000000 4 C 2.842414 2.488552 1.450477 0.000000 5 C 2.428275 2.820325 2.494843 1.454642 0.000000 6 C 1.444550 2.436118 2.855264 2.453500 1.356917 7 H 1.090216 2.138165 3.453460 3.931876 3.392923 8 H 2.136434 1.089425 2.182051 3.463321 3.909648 9 H 3.430542 3.910410 3.468029 2.181151 1.090230 10 H 2.179130 3.397862 3.942086 3.452756 2.139853 11 O 4.844404 4.173922 2.974815 2.619485 3.666422 12 S 4.659307 3.749612 2.795133 3.151694 4.248898 13 O 4.433136 3.659036 3.243496 3.807189 4.578307 14 C 4.217416 3.757025 2.456556 1.380527 2.464563 15 H 4.924331 4.215862 2.780220 2.176841 3.455956 16 H 4.860528 4.625877 3.442886 2.157469 2.715953 17 C 3.704120 2.467279 1.385422 2.470545 3.769424 18 H 4.046295 2.697989 2.150448 3.456056 4.636150 19 H 4.602953 3.440366 2.166205 2.792097 4.225798 6 7 8 9 10 6 C 0.000000 7 H 2.178508 0.000000 8 H 3.435749 2.490817 0.000000 9 H 2.136416 4.305098 4.999641 0.000000 10 H 1.087680 2.465439 4.306858 2.495227 0.000000 11 O 4.633948 5.849956 4.805576 4.002149 5.547239 12 S 4.878209 5.542898 4.080110 4.868956 5.851611 13 O 4.854556 5.113200 3.820756 5.292911 5.725797 14 C 3.702097 5.306330 4.627608 2.671676 4.599797 15 H 4.616029 6.007178 4.919512 3.719324 5.570011 16 H 4.059603 5.924109 5.568000 2.474554 4.781942 17 C 4.232921 4.599900 2.672742 4.638738 5.318692 18 H 4.867307 4.762098 2.445439 5.581867 5.927359 19 H 4.931105 5.554333 3.699667 4.932351 6.012427 11 12 13 14 15 11 O 0.000000 12 S 1.467098 0.000000 13 O 2.624674 1.429259 0.000000 14 C 2.019898 3.064807 4.111219 0.000000 15 H 2.147349 3.053251 4.325058 1.085928 0.000000 16 H 2.442143 3.756787 4.754749 1.084097 1.817158 17 C 2.827752 2.274917 2.994890 2.865706 2.678221 18 H 3.681019 2.759411 3.143200 3.947630 3.710932 19 H 2.770004 2.539171 3.626983 2.687325 2.101074 16 17 18 19 16 H 0.000000 17 C 3.929741 0.000000 18 H 5.007059 1.083197 0.000000 19 H 3.715417 1.084423 1.798775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746333 0.8173188 0.6929368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7679306948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= -0.000214 -0.000116 -0.000109 Rot= 1.000000 0.000022 0.000001 -0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.621578585134E-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=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-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=3.39D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294807 0.000488140 -0.000114489 2 6 -0.000360485 0.000413193 0.000402666 3 6 0.000614992 0.000243755 -0.001207992 4 6 0.000149811 -0.001586800 -0.000678507 5 6 -0.000834689 0.000043870 0.000477736 6 6 0.000045922 -0.000363838 0.000292615 7 1 -0.000007226 0.000008510 0.000014552 8 1 -0.000005635 0.000024178 0.000014172 9 1 -0.000051361 -0.000007569 0.000028376 10 1 -0.000005934 0.000036314 0.000029293 11 8 0.006024303 0.003031344 0.002993955 12 16 0.002944712 -0.000338588 0.004785796 13 8 0.000649442 0.000672722 0.000279178 14 6 -0.005704046 -0.002441862 -0.003288464 15 1 0.000309538 0.000102907 0.000106263 16 1 -0.000439398 -0.000275715 -0.000378207 17 6 -0.003675619 0.000094561 -0.003650921 18 1 -0.000122430 -0.000008126 -0.000215784 19 1 0.000173297 -0.000136996 0.000109765 ------------------------------------------------------------------- Cartesian Forces: Max 0.006024303 RMS 0.001730800 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 = 0.000004460 at pt 68 Maximum DWI gradient std dev = 0.038949632 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.53141 # 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 2.559081 -1.157404 -0.211301 2 6 0 1.467091 -1.388955 0.564296 3 6 0 0.533333 -0.324548 0.890039 4 6 0 0.801407 0.994681 0.365860 5 6 0 1.969549 1.182521 -0.474651 6 6 0 2.819830 0.156812 -0.743837 7 1 0 3.260955 -1.955568 -0.454173 8 1 0 1.255985 -2.381360 0.960767 9 1 0 2.144181 2.180459 -0.877175 10 1 0 3.702651 0.293959 -1.364111 11 8 0 -1.678324 1.161155 -0.405713 12 16 0 -2.011371 -0.269564 -0.250125 13 8 0 -1.770294 -1.366768 -1.136579 14 6 0 -0.141739 2.003859 0.509746 15 1 0 -0.830868 2.056477 1.348134 16 1 0 -0.079493 2.920891 -0.066059 17 6 0 -0.672061 -0.611301 1.525899 18 1 0 -0.887828 -1.619790 1.858065 19 1 0 -1.193144 0.131491 2.120208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359268 0.000000 3 C 2.451582 1.452920 0.000000 4 C 2.837958 2.482788 1.444642 0.000000 5 C 2.427376 2.818575 2.489247 1.451309 0.000000 6 C 1.441786 2.435264 2.851197 2.451017 1.359235 7 H 1.090266 2.139223 3.450660 3.927570 3.393487 8 H 2.137725 1.089322 2.181217 3.458065 3.907793 9 H 3.428828 3.908581 3.463082 2.180424 1.090138 10 H 2.177883 3.398334 3.938060 3.449786 2.141103 11 O 4.834161 4.163846 2.962720 2.602326 3.648587 12 S 4.656049 3.743797 2.788998 3.144753 4.243428 13 O 4.432094 3.657066 3.240386 3.800975 4.574216 14 C 4.219944 3.755330 2.453940 1.388765 2.470054 15 H 4.924695 4.214976 2.782117 2.180962 3.453791 16 H 4.859595 4.622126 3.438393 2.161671 2.717986 17 C 3.708958 2.470911 1.392667 2.469004 3.768037 18 H 4.046883 2.696807 2.152772 3.451905 4.632398 19 H 4.601780 3.436491 2.168412 2.793039 4.223811 6 7 8 9 10 6 C 0.000000 7 H 2.177302 0.000000 8 H 3.434181 2.490634 0.000000 9 H 2.137622 4.304978 4.997711 0.000000 10 H 1.087622 2.466466 4.306803 2.494958 0.000000 11 O 4.621301 5.840615 4.798630 3.984069 5.534026 12 S 4.875043 5.539103 4.074501 4.864608 5.848808 13 O 4.852296 5.111343 3.819244 5.288972 5.723889 14 C 3.708631 5.308910 4.624630 2.679584 4.605912 15 H 4.616564 6.007315 4.919290 3.717296 5.569159 16 H 4.062707 5.923604 5.563429 2.480096 4.784383 17 C 4.234974 4.603950 2.677657 4.636800 5.320691 18 H 4.865484 4.761470 2.445623 5.578217 5.925989 19 H 4.930249 5.551779 3.695532 4.931563 6.011296 11 12 13 14 15 11 O 0.000000 12 S 1.477188 0.000000 13 O 2.633063 1.431005 0.000000 14 C 1.977196 3.039963 4.089462 0.000000 15 H 2.143772 3.059164 4.333005 1.086536 0.000000 16 H 2.401727 3.734304 4.731684 1.084607 1.819812 17 C 2.808076 2.250510 2.977522 2.855324 2.678407 18 H 3.671951 2.744071 3.132197 3.937695 3.711902 19 H 2.770538 2.539452 3.631053 2.684177 2.105449 16 17 18 19 16 H 0.000000 17 C 3.919419 0.000000 18 H 4.997343 1.083484 0.000000 19 H 3.714934 1.084652 1.796919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823449 0.8202427 0.6946622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0748506073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= -0.000156 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000009 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748614266325E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-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=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000532299 0.000846127 -0.000228210 2 6 -0.000578867 0.000765687 0.000712862 3 6 0.001090986 0.000374870 -0.002084882 4 6 0.000254584 -0.002694242 -0.001203943 5 6 -0.001372333 0.000059013 0.000927550 6 6 0.000098328 -0.000671387 0.000512614 7 1 -0.000019844 0.000007747 0.000017170 8 1 -0.000013946 0.000045512 0.000019787 9 1 -0.000086787 -0.000015598 0.000054482 10 1 -0.000014241 0.000062347 0.000040060 11 8 0.010851032 0.005851476 0.005483587 12 16 0.004969630 -0.000793136 0.008399869 13 8 0.001163159 0.000967085 0.000418484 14 6 -0.010286551 -0.004604489 -0.006016067 15 1 0.000490111 0.000191051 0.000280517 16 1 -0.000763330 -0.000470778 -0.000666037 17 6 -0.006411292 0.000270366 -0.006546314 18 1 -0.000197892 -0.000001510 -0.000366407 19 1 0.000294954 -0.000190140 0.000244876 ------------------------------------------------------------------- Cartesian Forces: Max 0.010851032 RMS 0.003106368 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 = 0.000004745 at pt 68 Maximum DWI gradient std dev = 0.017246797 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 0.79714 # 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 2.560027 -1.155861 -0.211702 2 6 0 1.466159 -1.387521 0.565578 3 6 0 0.535280 -0.323842 0.886219 4 6 0 0.801717 0.989783 0.363661 5 6 0 1.967164 1.182559 -0.472889 6 6 0 2.819996 0.155604 -0.742880 7 1 0 3.260473 -1.955542 -0.453876 8 1 0 1.255640 -2.380300 0.961133 9 1 0 2.142312 2.180084 -0.875938 10 1 0 3.702244 0.295341 -1.363321 11 8 0 -1.662966 1.169702 -0.397894 12 16 0 -2.007966 -0.270161 -0.244235 13 8 0 -1.768641 -1.365604 -1.136078 14 6 0 -0.160892 1.994905 0.498094 15 1 0 -0.822701 2.060969 1.358153 16 1 0 -0.096371 2.910396 -0.081048 17 6 0 -0.683855 -0.610762 1.513450 18 1 0 -0.891961 -1.619715 1.850164 19 1 0 -1.187292 0.128766 2.127227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361755 0.000000 3 C 2.448936 1.449400 0.000000 4 C 2.833106 2.476656 1.438633 0.000000 5 C 2.426503 2.816865 2.483287 1.447497 0.000000 6 C 1.438636 2.434372 2.846710 2.448212 1.361930 7 H 1.090304 2.140443 3.447460 3.922855 3.394214 8 H 2.139209 1.089217 2.180265 3.452605 3.905977 9 H 3.426985 3.906783 3.457947 2.179592 1.090037 10 H 2.176436 3.398934 3.933634 3.446415 2.142551 11 O 4.824580 4.154405 2.951593 2.585923 3.630927 12 S 4.653180 3.738159 2.783686 3.138680 4.238436 13 O 4.431233 3.655139 3.237747 3.795235 4.570470 14 C 4.223095 3.754017 2.451914 1.398197 2.476153 15 H 4.924966 4.214159 2.784629 2.185220 3.450749 16 H 4.858803 4.618627 3.434368 2.166352 2.719768 17 C 3.714304 2.474748 1.400726 2.467931 3.766889 18 H 4.047551 2.695330 2.155341 3.447856 4.628597 19 H 4.600353 3.432007 2.170762 2.794220 4.221573 6 7 8 9 10 6 C 0.000000 7 H 2.175886 0.000000 8 H 3.432445 2.490387 0.000000 9 H 2.139037 4.304860 4.995811 0.000000 10 H 1.087582 2.467534 4.306740 2.494631 0.000000 11 O 4.609160 5.831854 4.792466 3.966048 5.521053 12 S 4.872283 5.535423 4.068996 4.860819 5.846250 13 O 4.850182 5.109345 3.817615 5.285370 5.721972 14 C 3.716010 5.312062 4.622054 2.688309 4.612721 15 H 4.616709 6.007339 4.919553 3.714385 5.567673 16 H 4.065968 5.923238 5.559276 2.485338 4.786670 17 C 4.237371 4.608311 2.682902 4.635215 5.323035 18 H 4.863564 4.760681 2.445620 5.574668 5.924579 19 H 4.929157 5.548787 3.690949 4.930839 6.009927 11 12 13 14 15 11 O 0.000000 12 S 1.488570 0.000000 13 O 2.642699 1.432710 0.000000 14 C 1.933903 3.015503 4.067972 0.000000 15 H 2.141052 3.067029 4.342510 1.087225 0.000000 16 H 2.363182 3.714401 4.711025 1.085216 1.822191 17 C 2.789614 2.226822 2.960836 2.844985 2.679841 18 H 3.664568 2.730068 3.122624 3.927853 3.714069 19 H 2.772372 2.540961 3.635969 2.681426 2.111353 16 17 18 19 16 H 0.000000 17 C 3.909747 0.000000 18 H 4.988432 1.083822 0.000000 19 H 3.715381 1.084930 1.794762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895397 0.8229993 0.6962341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3592730684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= -0.000106 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958460115316E-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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.87D-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=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.28D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.71D-09 Max=9.95D-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 0.000882991 0.001319294 -0.000414643 2 6 -0.000869635 0.001208277 0.001138402 3 6 0.001814509 0.000464052 -0.003182068 4 6 0.000529523 -0.004049744 -0.001900309 5 6 -0.002011909 0.000128303 0.001558778 6 6 0.000192176 -0.001145089 0.000788483 7 1 -0.000039795 0.000002629 0.000014462 8 1 -0.000024381 0.000068691 0.000020950 9 1 -0.000126623 -0.000026961 0.000082104 10 1 -0.000029318 0.000091249 0.000043339 11 8 0.016777391 0.009878757 0.008521412 12 16 0.007117392 -0.001758766 0.012660313 13 8 0.001794776 0.001167276 0.000538115 14 6 -0.016131845 -0.007269656 -0.009398408 15 1 0.000753518 0.000342270 0.000499232 16 1 -0.001095002 -0.000679305 -0.000954386 17 6 -0.009736944 0.000513610 -0.009931627 18 1 -0.000264348 0.000008037 -0.000516179 19 1 0.000467523 -0.000262923 0.000432030 ------------------------------------------------------------------- Cartesian Forces: Max 0.016777391 RMS 0.004809836 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 = 0.000003843 at pt 69 Maximum DWI gradient std dev = 0.009255704 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.06289 # 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 2.561102 -1.154258 -0.212214 2 6 0 1.465158 -1.386063 0.566956 3 6 0 0.537541 -0.323285 0.882365 4 6 0 0.802381 0.984885 0.361356 5 6 0 1.964815 1.182717 -0.470955 6 6 0 2.820236 0.154187 -0.741921 7 1 0 3.259881 -1.955616 -0.453742 8 1 0 1.255298 -2.379329 0.961367 9 1 0 2.140569 2.179696 -0.874793 10 1 0 3.701737 0.296635 -1.362782 11 8 0 -1.647698 1.179016 -0.390126 12 16 0 -2.004839 -0.271052 -0.238529 13 8 0 -1.767003 -1.364681 -1.135642 14 6 0 -0.180441 1.985997 0.486484 15 1 0 -0.813386 2.066333 1.367806 16 1 0 -0.111678 2.900854 -0.094514 17 6 0 -0.695530 -0.610155 1.501461 18 1 0 -0.895519 -1.619559 1.843057 19 1 0 -1.180911 0.125815 2.134433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364527 0.000000 3 C 2.446103 1.445494 0.000000 4 C 2.828077 2.470413 1.432794 0.000000 5 C 2.425687 2.815234 2.477221 1.443306 0.000000 6 C 1.435190 2.433468 2.842002 2.445203 1.364932 7 H 1.090322 2.141786 3.443954 3.917938 3.395088 8 H 2.140844 1.089118 2.179160 3.447185 3.904245 9 H 3.425071 3.905055 3.452856 2.178620 1.089928 10 H 2.174844 3.399654 3.929010 3.442762 2.144154 11 O 4.815581 4.145541 2.941328 2.570077 3.613419 12 S 4.650653 3.732685 2.778998 3.133325 4.233866 13 O 4.430518 3.653240 3.235395 3.789881 4.567002 14 C 4.226754 3.753034 2.450511 1.408482 2.482755 15 H 4.925022 4.213331 2.787638 2.189331 3.446769 16 H 4.858142 4.615367 3.430866 2.171233 2.721309 17 C 3.719998 2.478690 1.409269 2.467333 3.765933 18 H 4.048317 2.693650 2.157989 3.444042 4.624814 19 H 4.598696 3.427016 2.173118 2.795577 4.219085 6 7 8 9 10 6 C 0.000000 7 H 2.174305 0.000000 8 H 3.430586 2.490064 0.000000 9 H 2.140628 4.304759 4.993986 0.000000 10 H 1.087568 2.468648 4.306682 2.494254 0.000000 11 O 4.597441 5.823598 4.787039 3.948066 5.508277 12 S 4.869864 5.531849 4.063629 4.857510 5.843905 13 O 4.848168 5.107225 3.815922 5.282023 5.720024 14 C 3.724053 5.315652 4.619842 2.697718 4.620069 15 H 4.616325 6.007130 4.920219 3.710518 5.565454 16 H 4.069328 5.922985 5.555523 2.490285 4.788799 17 C 4.239999 4.612847 2.688384 4.633930 5.325609 18 H 4.861596 4.759786 2.445535 5.571254 5.923172 19 H 4.927818 5.545416 3.686048 4.930121 6.008323 11 12 13 14 15 11 O 0.000000 12 S 1.501076 0.000000 13 O 2.653379 1.434365 0.000000 14 C 1.890107 2.991377 4.046667 0.000000 15 H 2.138628 3.076237 4.352986 1.088026 0.000000 16 H 2.326256 3.696726 4.692423 1.085932 1.824061 17 C 2.772338 2.203825 2.944771 2.834696 2.682413 18 H 3.658538 2.716995 3.114015 3.918119 3.717311 19 H 2.774981 2.543090 3.641218 2.678984 2.118584 16 17 18 19 16 H 0.000000 17 C 3.900667 0.000000 18 H 4.980232 1.084241 0.000000 19 H 3.716490 1.085311 1.792394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962677 0.8256165 0.6976701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6260672477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126494305969E-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=7.08D-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=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.99D-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 0.001323196 0.001852877 -0.000640943 2 6 -0.001200706 0.001674812 0.001643903 3 6 0.002636100 0.000382060 -0.004363777 4 6 0.000888074 -0.005412796 -0.002774121 5 6 -0.002686512 0.000267601 0.002306244 6 6 0.000318568 -0.001725602 0.001105052 7 1 -0.000064459 -0.000006515 0.000007435 8 1 -0.000032358 0.000088621 0.000018227 9 1 -0.000166585 -0.000038834 0.000107498 10 1 -0.000050146 0.000121507 0.000039340 11 8 0.023285146 0.014767658 0.011825477 12 16 0.009199826 -0.003143464 0.017227209 13 8 0.002503976 0.001311000 0.000653851 14 6 -0.022687716 -0.010233243 -0.013142854 15 1 0.001072349 0.000537387 0.000706217 16 1 -0.001401141 -0.000874608 -0.001213069 17 6 -0.013266578 0.000767153 -0.013461524 18 1 -0.000329959 0.000015374 -0.000667553 19 1 0.000658925 -0.000350988 0.000623386 ------------------------------------------------------------------- Cartesian Forces: Max 0.023285146 RMS 0.006689751 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 = 0.000001534 at pt 71 Maximum DWI gradient std dev = 0.005920555 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 1.32866 # 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 2.562281 -1.152631 -0.212785 2 6 0 1.464128 -1.384619 0.568407 3 6 0 0.539899 -0.323002 0.878548 4 6 0 0.803199 0.980175 0.358889 5 6 0 1.962517 1.182983 -0.468899 6 6 0 2.820528 0.152643 -0.740947 7 1 0 3.259211 -1.955766 -0.453720 8 1 0 1.255004 -2.378463 0.961507 9 1 0 2.138920 2.179317 -0.873731 10 1 0 3.701151 0.297877 -1.362436 11 8 0 -1.632468 1.188957 -0.382396 12 16 0 -2.001919 -0.272164 -0.232931 13 8 0 -1.765354 -1.363901 -1.135240 14 6 0 -0.200255 1.977034 0.474868 15 1 0 -0.803233 2.072296 1.376660 16 1 0 -0.125719 2.892067 -0.106723 17 6 0 -0.706989 -0.609526 1.489830 18 1 0 -0.898817 -1.619406 1.836333 19 1 0 -1.174353 0.122667 2.141383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367487 0.000000 3 C 2.443219 1.441324 0.000000 4 C 2.823127 2.464341 1.427460 0.000000 5 C 2.424955 2.813712 2.471325 1.438883 0.000000 6 C 1.431569 2.432572 2.837299 2.442144 1.368134 7 H 1.090315 2.143193 3.440278 3.913066 3.396085 8 H 2.142568 1.089030 2.177883 3.442053 3.902632 9 H 3.423151 3.903428 3.448036 2.177486 1.089811 10 H 2.173177 3.400474 3.924412 3.438985 2.145848 11 O 4.807050 4.137176 2.931754 2.554518 3.596031 12 S 4.648393 3.727356 2.774673 3.128465 4.229644 13 O 4.429897 3.651356 3.233111 3.784783 4.563733 14 C 4.230753 3.752283 2.449684 1.419189 2.489738 15 H 4.924751 4.212417 2.790981 2.192990 3.441851 16 H 4.857590 4.612316 3.427897 2.176009 2.722659 17 C 3.725854 2.482648 1.417918 2.467153 3.765100 18 H 4.049193 2.691890 2.160537 3.440570 4.621116 19 H 4.596839 3.421659 2.175324 2.797019 4.216373 6 7 8 9 10 6 C 0.000000 7 H 2.172633 0.000000 8 H 3.428661 2.489656 0.000000 9 H 2.142341 4.304692 4.992271 0.000000 10 H 1.087584 2.469815 4.306640 2.493835 0.000000 11 O 4.586030 5.815745 4.782265 3.930088 5.495633 12 S 4.867703 5.528359 4.058414 4.854579 5.841724 13 O 4.846204 5.105001 3.814217 5.278839 5.718024 14 C 3.732523 5.319501 4.617894 2.707652 4.627766 15 H 4.615297 6.006582 4.921173 3.705668 5.562435 16 H 4.072720 5.922807 5.552117 2.494976 4.790779 17 C 4.242717 4.617412 2.694008 4.632847 5.328274 18 H 4.859635 4.758853 2.445492 5.567997 5.921808 19 H 4.926236 5.541745 3.680969 4.929351 6.006496 11 12 13 14 15 11 O 0.000000 12 S 1.514500 0.000000 13 O 2.664868 1.435972 0.000000 14 C 1.845860 2.967468 4.025398 0.000000 15 H 2.135930 3.086118 4.363803 1.088984 0.000000 16 H 2.290605 3.680817 4.675417 1.086780 1.825233 17 C 2.756136 2.181413 2.929200 2.824397 2.685934 18 H 3.653479 2.704395 3.105868 3.908447 3.721438 19 H 2.777824 2.545216 3.646289 2.676717 2.126872 16 17 18 19 16 H 0.000000 17 C 3.892045 0.000000 18 H 4.972579 1.084767 0.000000 19 H 3.717955 1.085844 1.789914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026274 0.8281342 0.6989980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8819292180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= -0.000040 -0.000047 -0.000011 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167106148087E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-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=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-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 0.001786990 0.002348544 -0.000841937 2 6 -0.001499416 0.002073633 0.002153494 3 6 0.003288577 0.000032057 -0.005435118 4 6 0.001132126 -0.006465330 -0.003774716 5 6 -0.003287061 0.000462560 0.003051961 6 6 0.000453052 -0.002283385 0.001432968 7 1 -0.000089052 -0.000018121 -0.000001329 8 1 -0.000032836 0.000100655 0.000014117 9 1 -0.000201501 -0.000047495 0.000128282 10 1 -0.000073873 0.000151342 0.000030894 11 8 0.029584286 0.019830250 0.014988076 12 16 0.011055750 -0.004675100 0.021670152 13 8 0.003230829 0.001465197 0.000783336 14 6 -0.029045219 -0.013219720 -0.016810522 15 1 0.001392491 0.000736052 0.000834864 16 1 -0.001650048 -0.001035855 -0.001416490 17 6 -0.016464009 0.000973168 -0.016742381 18 1 -0.000405323 0.000015967 -0.000825302 19 1 0.000824238 -0.000444418 0.000759652 ------------------------------------------------------------------- Cartesian Forces: Max 0.029584286 RMS 0.008512914 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 = 0.000003338 at pt 27 Maximum DWI gradient std dev = 0.004613181 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 1.59444 # 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 2.563535 -1.151017 -0.213361 2 6 0 1.463110 -1.383224 0.569903 3 6 0 0.542150 -0.323077 0.874815 4 6 0 0.803967 0.975794 0.356219 5 6 0 1.960292 1.183341 -0.466772 6 6 0 2.820850 0.151057 -0.739948 7 1 0 3.258494 -1.955973 -0.453766 8 1 0 1.254799 -2.377710 0.961598 9 1 0 2.137346 2.178968 -0.872730 10 1 0 3.700499 0.299108 -1.362224 11 8 0 -1.617235 1.199384 -0.374692 12 16 0 -1.999131 -0.273429 -0.227357 13 8 0 -1.763672 -1.363173 -1.134842 14 6 0 -0.220200 1.967906 0.463198 15 1 0 -0.792562 2.078589 1.384364 16 1 0 -0.138766 2.883843 -0.117942 17 6 0 -0.718170 -0.608910 1.478429 18 1 0 -0.902136 -1.619318 1.829632 19 1 0 -1.167923 0.119351 2.147713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370531 0.000000 3 C 2.440411 1.437029 0.000000 4 C 2.818479 2.458678 1.422868 0.000000 5 C 2.424323 2.812319 2.465822 1.434391 0.000000 6 C 1.427901 2.431704 2.832797 2.439178 1.371420 7 H 1.090283 2.144608 3.436569 3.908457 3.397173 8 H 2.144316 1.088954 2.176446 3.437400 3.901159 9 H 3.421287 3.901922 3.443660 2.176199 1.089690 10 H 2.171506 3.401362 3.920029 3.435237 2.147562 11 O 4.798879 4.129243 2.922686 2.538984 3.578748 12 S 4.646318 3.722148 2.770443 3.123856 4.225698 13 O 4.429317 3.649477 3.230686 3.779787 4.560587 14 C 4.234925 3.751666 2.449328 1.429913 2.496985 15 H 4.924070 4.211360 2.794476 2.195938 3.436042 16 H 4.857121 4.609447 3.425426 2.180419 2.723864 17 C 3.731704 2.486556 1.426343 2.467294 3.764323 18 H 4.050184 2.690176 2.162840 3.437489 4.617560 19 H 4.594810 3.416073 2.177237 2.798445 4.213471 6 7 8 9 10 6 C 0.000000 7 H 2.170946 0.000000 8 H 3.426724 2.489159 0.000000 9 H 2.144116 4.304676 4.990687 0.000000 10 H 1.087626 2.471043 4.306617 2.493377 0.000000 11 O 4.574822 5.808206 4.778059 3.912097 5.483066 12 S 4.865712 5.524929 4.053354 4.851927 5.839649 13 O 4.844241 5.102688 3.812547 5.275737 5.715946 14 C 3.741188 5.323436 4.616103 2.717954 4.635616 15 H 4.613549 6.005620 4.922299 3.699853 5.558588 16 H 4.076069 5.922666 5.548997 2.499448 4.792604 17 C 4.245398 4.621884 2.699699 4.631866 5.330895 18 H 4.857735 4.757949 2.445610 5.564906 5.920519 19 H 4.924419 5.537854 3.675836 4.928479 6.004457 11 12 13 14 15 11 O 0.000000 12 S 1.528636 0.000000 13 O 2.676932 1.437537 0.000000 14 C 1.801220 2.943644 4.004013 0.000000 15 H 2.132455 3.096036 4.374377 1.090136 0.000000 16 H 2.255924 3.666237 4.659565 1.087794 1.825597 17 C 2.740858 2.159425 2.913961 2.814010 2.690174 18 H 3.649039 2.691843 3.097734 3.898763 3.726230 19 H 2.780446 2.546790 3.650747 2.674496 2.135934 16 17 18 19 16 H 0.000000 17 C 3.883739 0.000000 18 H 4.965303 1.085408 0.000000 19 H 3.719512 1.086547 1.787397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087364 0.8305937 0.7002471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1337448469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216682909619E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-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=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.50D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-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 0.002198601 0.002714836 -0.000953473 2 6 -0.001692007 0.002326165 0.002586775 3 6 0.003546001 -0.000578824 -0.006250252 4 6 0.001074582 -0.007001187 -0.004809674 5 6 -0.003717626 0.000678688 0.003677004 6 6 0.000568391 -0.002685132 0.001742124 7 1 -0.000108434 -0.000029813 -0.000008662 8 1 -0.000022603 0.000102460 0.000011985 9 1 -0.000227144 -0.000049990 0.000144295 10 1 -0.000096785 0.000179116 0.000022357 11 8 0.034875242 0.024311433 0.017602272 12 16 0.012595160 -0.006047944 0.025618999 13 8 0.003917163 0.001698428 0.000941677 14 6 -0.034286976 -0.015927440 -0.019962072 15 1 0.001655790 0.000896068 0.000842812 16 1 -0.001817188 -0.001149813 -0.001549691 17 6 -0.018891972 0.001086886 -0.019468681 18 1 -0.000496203 0.000007287 -0.000989216 19 1 0.000926008 -0.000531223 0.000801419 ------------------------------------------------------------------- Cartesian Forces: Max 0.034875242 RMS 0.010051508 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 = 0.000005468 at pt 28 Maximum DWI gradient std dev = 0.003855755 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 1.86022 # 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 2.564838 -1.149444 -0.213897 2 6 0 1.462144 -1.381908 0.571424 3 6 0 0.544137 -0.323539 0.871174 4 6 0 0.804514 0.971809 0.353313 5 6 0 1.958154 1.183775 -0.464610 6 6 0 2.821189 0.149501 -0.738910 7 1 0 3.257763 -1.956217 -0.453843 8 1 0 1.254723 -2.377074 0.961679 9 1 0 2.135830 2.178669 -0.871760 10 1 0 3.699797 0.300359 -1.362088 11 8 0 -1.601989 1.210169 -0.367016 12 16 0 -1.996402 -0.274789 -0.221722 13 8 0 -1.761927 -1.362411 -1.134418 14 6 0 -0.240149 1.958545 0.451441 15 1 0 -0.781664 2.084977 1.390675 16 1 0 -0.150999 2.876039 -0.128391 17 6 0 -0.729056 -0.608336 1.467119 18 1 0 -0.905694 -1.619337 1.822667 19 1 0 -1.161850 0.115882 2.153165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373573 0.000000 3 C 2.437772 1.432736 0.000000 4 C 2.814282 2.453576 1.419120 0.000000 5 C 2.423805 2.811071 2.460845 1.429970 0.000000 6 C 1.424294 2.430883 2.828622 2.436415 1.374696 7 H 1.090230 2.145985 3.432940 3.904263 3.398331 8 H 2.146032 1.088888 2.174886 3.433339 3.899841 9 H 3.419528 3.900557 3.439819 2.174791 1.089566 10 H 2.169886 3.402291 3.915980 3.431633 2.149235 11 O 4.790998 4.121704 2.913972 2.523281 3.561579 12 S 4.644350 3.717033 2.766069 3.119263 4.221957 13 O 4.428725 3.647590 3.227938 3.774725 4.557490 14 C 4.239130 3.751110 2.449324 1.440347 2.504387 15 H 4.922927 4.210124 2.797960 2.198005 3.429410 16 H 4.856707 4.606744 3.423397 2.184294 2.724946 17 C 3.737425 2.490390 1.434322 2.467642 3.763554 18 H 4.051294 2.688613 2.164819 3.434800 4.614185 19 H 4.592628 3.410370 2.178757 2.799762 4.210412 6 7 8 9 10 6 C 0.000000 7 H 2.169312 0.000000 8 H 3.424821 2.488572 0.000000 9 H 2.145900 4.304727 4.989253 0.000000 10 H 1.087686 2.472335 4.306614 2.492882 0.000000 11 O 4.563751 5.800925 4.774364 3.894105 5.470544 12 S 4.863814 5.521534 4.048439 4.849469 5.837629 13 O 4.842237 5.100302 3.810951 5.272642 5.713761 14 C 3.749848 5.327316 4.614388 2.728478 4.643451 15 H 4.611046 6.004205 4.923496 3.693123 5.553923 16 H 4.079294 5.922524 5.546126 2.503700 4.794243 17 C 4.247954 4.626187 2.705417 4.630910 5.333374 18 H 4.855937 4.757138 2.445990 5.561983 5.919328 19 H 4.922380 5.533811 3.670735 4.927469 6.002220 11 12 13 14 15 11 O 0.000000 12 S 1.543299 0.000000 13 O 2.689359 1.439068 0.000000 14 C 1.756287 2.919820 3.982399 0.000000 15 H 2.127839 3.105464 4.384233 1.091505 0.000000 16 H 2.222034 3.652662 4.644528 1.089013 1.825124 17 C 2.726358 2.137664 2.898871 2.803482 2.694912 18 H 3.644948 2.678989 3.089256 3.889017 3.731481 19 H 2.782535 2.547389 3.654265 2.672228 2.145523 16 17 18 19 16 H 0.000000 17 C 3.875652 0.000000 18 H 4.958286 1.086158 0.000000 19 H 3.720992 1.087411 1.784890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147093 0.8330315 0.7014429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3874281240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= -0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 -0.000020 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.273170097653E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=1.38D-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=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-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=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002505561 0.002905653 -0.000940009 2 6 -0.001740020 0.002394958 0.002892047 3 6 0.003330599 -0.001346866 -0.006770813 4 6 0.000641578 -0.007014793 -0.005782158 5 6 -0.003936238 0.000880719 0.004106593 6 6 0.000646754 -0.002852879 0.002013145 7 1 -0.000118829 -0.000039055 -0.000011959 8 1 -0.000001166 0.000094373 0.000014689 9 1 -0.000241392 -0.000045294 0.000157090 10 1 -0.000115494 0.000203665 0.000017826 11 8 0.038553064 0.027633683 0.019357200 12 16 0.013789165 -0.007053997 0.028851669 13 8 0.004524261 0.002052890 0.001135977 14 6 -0.037760859 -0.018063329 -0.022265241 15 1 0.001821963 0.000990355 0.000728278 16 1 -0.001887498 -0.001208927 -0.001609778 17 6 -0.020359635 0.001082516 -0.021485276 18 1 -0.000600047 -0.000011456 -0.001151976 19 1 0.000948230 -0.000602217 0.000742699 ------------------------------------------------------------------- Cartesian Forces: Max 0.038553064 RMS 0.011148562 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 = 0.000006616 at pt 28 Maximum DWI gradient std dev = 0.003238498 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 2.12601 # 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 2.566176 -1.147931 -0.214356 2 6 0 1.461257 -1.380695 0.572958 3 6 0 0.545755 -0.324387 0.867595 4 6 0 0.804710 0.968218 0.350140 5 6 0 1.956107 1.184274 -0.462434 6 6 0 2.821532 0.148033 -0.737817 7 1 0 3.257049 -1.956484 -0.453916 8 1 0 1.254811 -2.376558 0.961792 9 1 0 2.134366 2.178439 -0.870781 10 1 0 3.699054 0.301661 -1.361974 11 8 0 -1.586758 1.221204 -0.359396 12 16 0 -1.993667 -0.276205 -0.215935 13 8 0 -1.760089 -1.361540 -1.133943 14 6 0 -0.259967 1.948933 0.439586 15 1 0 -0.770770 2.091280 1.395453 16 1 0 -0.162497 2.868577 -0.138242 17 6 0 -0.739683 -0.607834 1.455758 18 1 0 -0.909660 -1.619503 1.815219 19 1 0 -1.156290 0.112258 2.157582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376550 0.000000 3 C 2.435353 1.428545 0.000000 4 C 2.810606 2.449101 1.416208 0.000000 5 C 2.423407 2.809978 2.456446 1.425718 0.000000 6 C 1.420823 2.430121 2.824834 2.433912 1.377894 7 H 1.090162 2.147295 3.429467 3.900558 3.399541 8 H 2.147680 1.088832 2.173255 3.429903 3.898687 9 H 3.417907 3.899345 3.436535 2.173307 1.089444 10 H 2.168353 3.403236 3.912314 3.428244 2.150823 11 O 4.783377 4.114555 2.905507 2.507302 3.544556 12 S 4.642422 3.711975 2.761345 3.114474 4.218350 13 O 4.428074 3.645675 3.224710 3.769413 4.554361 14 C 4.243264 3.750577 2.449565 1.450290 2.511838 15 H 4.921299 4.208688 2.801307 2.199110 3.422026 16 H 4.856314 4.604204 3.421746 2.187549 2.725887 17 C 3.742952 2.494150 1.441745 2.468093 3.762764 18 H 4.052529 2.687283 2.166460 3.432466 4.611018 19 H 4.590307 3.404628 2.179836 2.800900 4.207222 6 7 8 9 10 6 C 0.000000 7 H 2.167779 0.000000 8 H 3.422988 2.487901 0.000000 9 H 2.147656 4.304855 4.987979 0.000000 10 H 1.087758 2.473692 4.306630 2.492351 0.000000 11 O 4.552793 5.793885 4.771157 3.876155 5.458070 12 S 4.861943 5.518152 4.043654 4.847139 5.835615 13 O 4.840143 5.097850 3.809460 5.269486 5.711434 14 C 3.758345 5.331044 4.612714 2.739081 4.651125 15 H 4.607786 6.002324 4.924695 3.685543 5.548465 16 H 4.082313 5.922344 5.543490 2.507685 4.795639 17 C 4.250336 4.630289 2.711161 4.629930 5.335651 18 H 4.854273 4.756469 2.446713 5.559231 5.918248 19 H 4.920131 5.529664 3.665723 4.926307 5.999792 11 12 13 14 15 11 O 0.000000 12 S 1.558329 0.000000 13 O 2.701950 1.440572 0.000000 14 C 1.711238 2.895974 3.960504 0.000000 15 H 2.121877 3.114007 4.393013 1.093098 0.000000 16 H 2.188896 3.639901 4.630077 1.090472 1.823844 17 C 2.712508 2.115896 2.883722 2.792811 2.699967 18 H 3.641020 2.665541 3.080150 3.879202 3.737032 19 H 2.783925 2.546702 3.656609 2.669885 2.155458 16 17 18 19 16 H 0.000000 17 C 3.867740 0.000000 18 H 4.951477 1.087004 0.000000 19 H 3.722328 1.088417 1.782424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206497 0.8354783 0.7026050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6476374869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333890555022E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-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=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.49D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002687429 0.002922091 -0.000797340 2 6 -0.001645616 0.002283549 0.003052615 3 6 0.002698288 -0.002137354 -0.007042994 4 6 -0.000117711 -0.006643473 -0.006618552 5 6 -0.003953388 0.001043304 0.004317287 6 6 0.000682887 -0.002773703 0.002239151 7 1 -0.000118199 -0.000043715 -0.000009581 8 1 0.000029752 0.000078644 0.000023946 9 1 -0.000244034 -0.000034043 0.000168866 10 1 -0.000127676 0.000224175 0.000020260 11 8 0.040238857 0.029458835 0.020049414 12 16 0.014628972 -0.007616498 0.031278900 13 8 0.005036199 0.002537540 0.001363857 14 6 -0.039115492 -0.019359188 -0.023508061 15 1 0.001875919 0.001011355 0.000521816 16 1 -0.001854531 -0.001209026 -0.001601852 17 6 -0.020888672 0.000950322 -0.022758214 18 1 -0.000707800 -0.000039552 -0.001302320 19 1 0.000894816 -0.000653263 0.000602802 ------------------------------------------------------------------- Cartesian Forces: Max 0.040238857 RMS 0.011723008 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 = 0.000007109 at pt 19 Maximum DWI gradient std dev = 0.002856323 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 2.39180 # 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 2.567547 -1.146480 -0.214703 2 6 0 1.460467 -1.379603 0.574505 3 6 0 0.546932 -0.325607 0.864006 4 6 0 0.804458 0.964965 0.346656 5 6 0 1.954140 1.184830 -0.460252 6 6 0 2.821876 0.146693 -0.736645 7 1 0 3.256387 -1.956751 -0.453954 8 1 0 1.255101 -2.376162 0.961981 9 1 0 2.132945 2.178294 -0.869748 10 1 0 3.698281 0.303045 -1.361825 11 8 0 -1.571612 1.232392 -0.351889 12 16 0 -1.990866 -0.277657 -0.209889 13 8 0 -1.758115 -1.360482 -1.133386 14 6 0 -0.279497 1.939118 0.427645 15 1 0 -0.760042 2.097376 1.398649 16 1 0 -0.173252 2.861430 -0.147636 17 6 0 -0.750136 -0.607437 1.444176 18 1 0 -0.914174 -1.619860 1.807085 19 1 0 -1.151348 0.108444 2.160873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379427 0.000000 3 C 2.433173 1.424523 0.000000 4 C 2.807456 2.445253 1.414054 0.000000 5 C 2.423132 2.809048 2.452613 1.421693 0.000000 6 C 1.417535 2.429429 2.821440 2.431684 1.380973 7 H 1.090083 2.148524 3.426193 3.897353 3.400796 8 H 2.149236 1.088780 2.171607 3.427074 3.897700 9 H 3.416444 3.898298 3.433783 2.171793 1.089326 10 H 2.166927 3.404187 3.909032 3.425092 2.152302 11 O 4.776033 4.107826 2.897239 2.491022 3.527738 12 S 4.640475 3.706921 2.756079 3.109291 4.214810 13 O 4.427316 3.643697 3.220836 3.763642 4.551105 14 C 4.247257 3.750061 2.449975 1.459621 2.519216 15 H 4.919182 4.207049 2.804438 2.199251 3.413948 16 H 4.855906 4.601835 3.420422 2.190164 2.726630 17 C 3.748262 2.497867 1.448590 2.468555 3.761938 18 H 4.053898 2.686242 2.167791 3.430433 4.608071 19 H 4.587850 3.398886 2.180463 2.801819 4.203921 6 7 8 9 10 6 C 0.000000 7 H 2.166377 0.000000 8 H 3.421244 2.487152 0.000000 9 H 2.149360 4.305068 4.986875 0.000000 10 H 1.087833 2.475112 4.306664 2.491781 0.000000 11 O 4.541973 5.787109 4.768462 3.858323 5.445680 12 S 4.860045 5.514761 4.038974 4.844887 5.833572 13 O 4.837902 5.095331 3.808102 5.266193 5.708920 14 C 3.766547 5.334557 4.611090 2.749603 4.658504 15 H 4.603779 5.999982 4.925853 3.677166 5.542245 16 H 4.085036 5.922087 5.541102 2.511308 4.796702 17 C 4.252525 4.634196 2.716961 4.628899 5.337700 18 H 4.852766 4.755983 2.447845 5.556649 5.917288 19 H 4.917680 5.525439 3.660821 4.924990 5.997180 11 12 13 14 15 11 O 0.000000 12 S 1.573591 0.000000 13 O 2.714501 1.442057 0.000000 14 C 1.666342 2.872164 3.938336 0.000000 15 H 2.114528 3.121395 4.400469 1.094905 0.000000 16 H 2.156593 3.627873 4.616062 1.092197 1.821839 17 C 2.699194 2.093823 2.868261 2.782046 2.705215 18 H 3.637133 2.651218 3.070160 3.869366 3.742782 19 H 2.784575 2.544480 3.657602 2.667502 2.165631 16 17 18 19 16 H 0.000000 17 C 3.860013 0.000000 18 H 4.944881 1.087939 0.000000 19 H 3.723548 1.089546 1.780015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266552 0.8379623 0.7037474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9180012300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= -0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 -0.000012 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395892146525E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-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=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-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 0.002746434 0.002793141 -0.000540001 2 6 -0.001435777 0.002020040 0.003073938 3 6 0.001768269 -0.002839199 -0.007145567 4 6 -0.001078853 -0.006066505 -0.007272667 5 6 -0.003805325 0.001150328 0.004318167 6 6 0.000679698 -0.002476949 0.002421301 7 1 -0.000105787 -0.000042206 -0.000000531 8 1 0.000067201 0.000058109 0.000040614 9 1 -0.000235921 -0.000017691 0.000181695 10 1 -0.000131782 0.000240122 0.000031436 11 8 0.039711914 0.029627758 0.019549007 12 16 0.015090639 -0.007754694 0.032881803 13 8 0.005453663 0.003136727 0.001614984 14 6 -0.038200543 -0.019577845 -0.023560322 15 1 0.001822999 0.000966216 0.000268924 16 1 -0.001718482 -0.001148016 -0.001534111 17 6 -0.020601979 0.000691649 -0.023311606 18 1 -0.000807574 -0.000076211 -0.001428376 19 1 0.000781206 -0.000684775 0.000411311 ------------------------------------------------------------------- Cartesian Forces: Max 0.039711914 RMS 0.011743317 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= -0.0023439761 Current lowest Hessian eigenvalue = 0.0002796910 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007321 at pt 19 Maximum DWI gradient std dev = 0.002619794 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 2.65758 # 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 2.568957 -1.145087 -0.214900 2 6 0 1.459787 -1.378648 0.576073 3 6 0 0.547605 -0.327195 0.860296 4 6 0 0.803674 0.961951 0.342786 5 6 0 1.952230 1.185439 -0.458060 6 6 0 2.822219 0.145517 -0.735356 7 1 0 3.255817 -1.956992 -0.453913 8 1 0 1.255640 -2.375888 0.962303 9 1 0 2.131562 2.178256 -0.868597 10 1 0 3.697493 0.304553 -1.361575 11 8 0 -1.556676 1.243643 -0.344600 12 16 0 -1.987935 -0.279141 -0.203438 13 8 0 -1.755939 -1.359142 -1.132713 14 6 0 -0.298532 1.929216 0.415656 15 1 0 -0.749566 2.103204 1.400281 16 1 0 -0.183177 2.854619 -0.156701 17 6 0 -0.760555 -0.607191 1.432153 18 1 0 -0.919377 -1.620474 1.798036 19 1 0 -1.147093 0.104367 2.162978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382189 0.000000 3 C 2.431226 1.420709 0.000000 4 C 2.804789 2.441989 1.412545 0.000000 5 C 2.422980 2.808286 2.449305 1.417915 0.000000 6 C 1.414451 2.428815 2.818409 2.429707 1.383912 7 H 1.089997 2.149668 3.423127 3.894606 3.402092 8 H 2.150693 1.088732 2.169992 3.424798 3.896886 9 H 3.415149 3.897425 3.431512 2.170284 1.089214 10 H 2.165620 3.405138 3.906099 3.422163 2.153657 11 O 4.769035 4.101597 2.889169 2.474490 3.511222 12 S 4.638455 3.701803 2.750054 3.103506 4.211262 13 O 4.426390 3.641596 3.216102 3.757152 4.547590 14 C 4.251051 3.749584 2.450518 1.468254 2.526364 15 H 4.916584 4.205217 2.807324 2.198479 3.405205 16 H 4.855438 4.599657 3.419395 2.192158 2.727076 17 C 3.753368 2.501588 1.454889 2.468956 3.761069 18 H 4.055414 2.685535 2.168863 3.428641 4.605350 19 H 4.585245 3.393144 2.180648 2.802507 4.200519 6 7 8 9 10 6 C 0.000000 7 H 2.165123 0.000000 8 H 3.419605 2.486332 0.000000 9 H 2.150998 4.305368 4.985947 0.000000 10 H 1.087909 2.476593 4.306718 2.491170 0.000000 11 O 4.531367 5.780666 4.766353 3.840725 5.433453 12 S 4.858071 5.511339 4.034362 4.842674 5.831472 13 O 4.835434 5.092729 3.806898 5.262662 5.706152 14 C 3.774321 5.337804 4.609576 2.759834 4.665435 15 H 4.599036 5.997192 4.926960 3.668015 5.535279 16 H 4.087357 5.921707 5.539005 2.514414 4.797307 17 C 4.254520 4.637937 2.722883 4.627798 5.339512 18 H 4.851427 4.755709 2.449449 5.554234 5.916448 19 H 4.915025 5.521135 3.656010 4.923519 5.994377 11 12 13 14 15 11 O 0.000000 12 S 1.588956 0.000000 13 O 2.726778 1.443530 0.000000 14 C 1.622013 2.848543 3.915965 0.000000 15 H 2.105916 3.127465 4.406437 1.096900 0.000000 16 H 2.125335 3.616599 4.602387 1.094198 1.819234 17 C 2.686307 2.071047 2.852150 2.771299 2.710605 18 H 3.633209 2.635696 3.058991 3.859628 3.748709 19 H 2.784539 2.540476 3.657066 2.665195 2.176025 16 17 18 19 16 H 0.000000 17 C 3.852526 0.000000 18 H 4.938568 1.088961 0.000000 19 H 3.724773 1.090794 1.777671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328271 0.8405128 0.7048798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2014400325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= -0.000026 -0.000045 -0.000131 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.456146514406E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-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=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.03D-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=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002695430 0.002556644 -0.000188803 2 6 -0.001146509 0.001640569 0.002969233 3 6 0.000666671 -0.003384823 -0.007152582 4 6 -0.002090121 -0.005437571 -0.007715161 5 6 -0.003529668 0.001190959 0.004129145 6 6 0.000645157 -0.002009894 0.002562813 7 1 -0.000081396 -0.000033316 0.000016159 8 1 0.000107868 0.000035620 0.000064884 9 1 -0.000218071 0.000002191 0.000197178 10 1 -0.000126608 0.000250996 0.000052415 11 8 0.036848312 0.028089619 0.017773489 12 16 0.015115626 -0.007535098 0.033653218 13 8 0.005786094 0.003820385 0.001872351 14 6 -0.034977391 -0.018522965 -0.022341641 15 1 0.001680424 0.000870151 0.000016746 16 1 -0.001484679 -0.001025839 -0.001415044 17 6 -0.019631121 0.000313014 -0.023173341 18 1 -0.000886782 -0.000120651 -0.001519272 19 1 0.000626764 -0.000699992 0.000198214 ------------------------------------------------------------------- Cartesian Forces: Max 0.036848312 RMS 0.011206550 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 = 0.000007444 at pt 29 Maximum DWI gradient std dev = 0.002562897 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.92335 # 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 2.570431 -1.143731 -0.214895 2 6 0 1.459228 -1.377850 0.577680 3 6 0 0.547687 -0.329178 0.856286 4 6 0 0.802272 0.959036 0.338406 5 6 0 1.950347 1.186101 -0.455839 6 6 0 2.822565 0.144541 -0.733890 7 1 0 3.255401 -1.957164 -0.453727 8 1 0 1.256496 -2.375740 0.962840 9 1 0 2.130209 2.178354 -0.867232 10 1 0 3.696709 0.306243 -1.361130 11 8 0 -1.542168 1.254848 -0.337708 12 16 0 -1.984804 -0.280672 -0.196368 13 8 0 -1.753454 -1.357391 -1.131878 14 6 0 -0.316747 1.919442 0.403694 15 1 0 -0.739349 2.108762 1.400409 16 1 0 -0.192085 2.848223 -0.165567 17 6 0 -0.771139 -0.607168 1.419382 18 1 0 -0.925446 -1.621457 1.787754 19 1 0 -1.143588 0.099877 2.163830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384832 0.000000 3 C 2.429489 1.417124 0.000000 4 C 2.802527 2.439237 1.411562 0.000000 5 C 2.422948 2.807704 2.446467 1.414376 0.000000 6 C 1.411585 2.428287 2.815695 2.427921 1.386695 7 H 1.089908 2.150731 3.420262 3.892241 3.403423 8 H 2.152052 1.088684 2.168451 3.423005 3.896253 9 H 3.414028 3.896738 3.429665 2.168805 1.089110 10 H 2.164436 3.406094 3.903465 3.419404 2.154874 11 O 4.762534 4.096023 2.881363 2.457851 3.495188 12 S 4.636311 3.696526 2.742980 3.096878 4.207632 13 O 4.425211 3.639276 3.210182 3.749574 4.543624 14 C 4.254583 3.749199 2.451199 1.476092 2.533042 15 H 4.913508 4.203223 2.809997 2.196888 3.395796 16 H 4.854856 4.597711 3.418673 2.193574 2.727073 17 C 3.758305 2.505384 1.460705 2.469236 3.760154 18 H 4.057090 2.685199 2.169732 3.427034 4.602855 19 H 4.582448 3.387358 2.180406 2.802981 4.197021 6 7 8 9 10 6 C 0.000000 7 H 2.164025 0.000000 8 H 3.418080 2.485455 0.000000 9 H 2.152564 4.305759 4.985208 0.000000 10 H 1.087983 2.478134 4.306798 2.490514 0.000000 11 O 4.521132 5.774699 4.764988 3.823559 5.421538 12 S 4.855979 5.507868 4.029776 4.840475 5.829300 13 O 4.832612 5.090015 3.805874 5.258742 5.703027 14 C 3.781488 5.340739 4.608289 2.769455 4.671707 15 H 4.593542 5.993964 4.928044 3.658060 5.527548 16 H 4.089132 5.921144 5.537281 2.516765 4.797265 17 C 4.256331 4.641558 2.729026 4.626614 5.341090 18 H 4.850260 4.755673 2.451592 5.551985 5.915726 19 H 4.912143 5.516714 3.651227 4.921905 5.991361 11 12 13 14 15 11 O 0.000000 12 S 1.604284 0.000000 13 O 2.738456 1.445000 0.000000 14 C 1.578929 2.825419 3.893552 0.000000 15 H 2.096362 3.132131 4.410794 1.099034 0.000000 16 H 2.095519 3.606214 4.588989 1.096464 1.816200 17 C 2.673753 2.047005 2.834909 2.760771 2.716182 18 H 3.629196 2.618526 3.046240 3.850208 3.754890 19 H 2.783976 2.534363 3.654759 2.663187 2.186742 16 17 18 19 16 H 0.000000 17 C 3.845399 0.000000 18 H 4.932679 1.090087 0.000000 19 H 3.726240 1.092169 1.775389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392832 0.8431646 0.7060072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5002825741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= -0.000029 -0.000049 -0.000164 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511687341276E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-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=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.01D-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=5.38D-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=5.36D-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 0.002550235 0.002249003 0.000236085 2 6 -0.000814404 0.001179777 0.002749185 3 6 -0.000495889 -0.003745467 -0.007117173 4 6 -0.002998557 -0.004857867 -0.007918942 5 6 -0.003151300 0.001155646 0.003766689 6 6 0.000591272 -0.001424674 0.002664340 7 1 -0.000044746 -0.000016077 0.000042028 8 1 0.000148366 0.000013674 0.000096418 9 1 -0.000191086 0.000024103 0.000216243 10 1 -0.000110622 0.000255948 0.000083972 11 8 0.031627859 0.024882000 0.014702438 12 16 0.014598587 -0.007034125 0.033552507 13 8 0.006045238 0.004548672 0.002111330 14 6 -0.029514961 -0.016072086 -0.019830272 15 1 0.001470296 0.000741734 -0.000193636 16 1 -0.001164025 -0.000845912 -0.001252145 17 6 -0.018065417 -0.000178241 -0.022335405 18 1 -0.000932190 -0.000172544 -0.001564257 19 1 0.000451343 -0.000703563 -0.000009404 ------------------------------------------------------------------- Cartesian Forces: Max 0.033552507 RMS 0.010139926 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 = 0.000007438 at pt 29 Maximum DWI gradient std dev = 0.002795794 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.18907 # 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 2.572010 -1.142383 -0.214593 2 6 0 1.458803 -1.377246 0.579354 3 6 0 0.547029 -0.331643 0.851692 4 6 0 0.800132 0.956030 0.333309 5 6 0 1.948455 1.186813 -0.453570 6 6 0 2.822927 0.143820 -0.732147 7 1 0 3.255255 -1.957193 -0.453266 8 1 0 1.257783 -2.375729 0.963728 9 1 0 2.128891 2.178637 -0.865495 10 1 0 3.695982 0.308204 -1.360330 11 8 0 -1.528499 1.265846 -0.331539 12 16 0 -1.981400 -0.282289 -0.188351 13 8 0 -1.750477 -1.355016 -1.130811 14 6 0 -0.333578 1.910194 0.391913 15 1 0 -0.729330 2.114117 1.399115 16 1 0 -0.199615 2.842407 -0.174372 17 6 0 -0.782150 -0.607493 1.405433 18 1 0 -0.932618 -1.623008 1.775753 19 1 0 -1.140913 0.094699 2.163317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387350 0.000000 3 C 2.427922 1.413784 0.000000 4 C 2.800550 2.436917 1.410987 0.000000 5 C 2.423031 2.807328 2.444056 1.411058 0.000000 6 C 1.408950 2.427861 2.813240 2.426228 1.389295 7 H 1.089818 2.151716 3.417574 3.890141 3.404775 8 H 2.153317 1.088632 2.167028 3.421621 3.895826 9 H 3.413093 3.896269 3.428195 2.167371 1.089016 10 H 2.163384 3.407064 3.901070 3.416729 2.155926 11 O 4.756828 4.091410 2.873991 2.441420 3.479993 12 S 4.634003 3.690975 2.734425 3.089091 4.203850 13 O 4.423636 3.636569 3.202522 3.740346 4.538903 14 C 4.257759 3.749003 2.452080 1.482957 2.538857 15 H 4.909958 4.201137 2.812562 2.194621 3.385686 16 H 4.854078 4.596077 3.418315 2.194460 2.726381 17 C 3.763108 2.509342 1.466097 2.469347 3.759206 18 H 4.058928 2.685268 2.170454 3.425566 4.600604 19 H 4.579369 3.381433 2.179743 2.803298 4.193448 6 7 8 9 10 6 C 0.000000 7 H 2.163085 0.000000 8 H 3.416693 2.484539 0.000000 9 H 2.154054 4.306242 4.984690 0.000000 10 H 1.088054 2.479723 4.306919 2.489811 0.000000 11 O 4.511578 5.769497 4.764677 3.807203 5.410240 12 S 4.853745 5.504365 4.025181 4.838302 5.827081 13 O 4.829230 5.087144 3.805072 5.254197 5.699377 14 C 3.787758 5.343288 4.607443 2.777928 4.676973 15 H 4.587252 5.990308 4.929188 3.647197 5.518990 16 H 4.090140 5.920310 5.536084 2.517972 4.796286 17 C 4.257969 4.645114 2.735523 4.625343 5.342435 18 H 4.849264 4.755889 2.454349 5.549913 5.915111 19 H 4.908987 5.512083 3.646337 4.920174 5.988091 11 12 13 14 15 11 O 0.000000 12 S 1.619365 0.000000 13 O 2.749005 1.446479 0.000000 14 C 1.538312 2.803391 3.871419 0.000000 15 H 2.086479 3.135360 4.413405 1.101208 0.000000 16 H 2.067892 3.597037 4.575840 1.098929 1.812971 17 C 2.661486 2.020917 2.815845 2.750852 2.722130 18 H 3.625083 2.599072 3.031308 3.841533 3.761553 19 H 2.783184 2.525645 3.650277 2.661895 2.198057 16 17 18 19 16 H 0.000000 17 C 3.838873 0.000000 18 H 4.927495 1.091351 0.000000 19 H 3.728368 1.093697 1.773164 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461680 0.8459586 0.7071258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8156409091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= -0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559847384375E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-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=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-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 0.002328161 0.001902372 0.000715516 2 6 -0.000476517 0.000668799 0.002416332 3 6 -0.001617618 -0.003916709 -0.007066385 4 6 -0.003657882 -0.004370834 -0.007845516 5 6 -0.002678519 0.001034645 0.003238596 6 6 0.000537088 -0.000778603 0.002720089 7 1 0.000004898 0.000010227 0.000079772 8 1 0.000184942 -0.000005632 0.000133892 9 1 -0.000154797 0.000046421 0.000238537 10 1 -0.000081313 0.000253282 0.000126746 11 8 0.024266908 0.020198384 0.010467718 12 16 0.013374187 -0.006310991 0.032464222 13 8 0.006239301 0.005268269 0.002294701 14 6 -0.022123781 -0.012272388 -0.016143837 15 1 0.001215380 0.000600837 -0.000331792 16 1 -0.000777814 -0.000619061 -0.001053005 17 6 -0.015930390 -0.000776527 -0.020720595 18 1 -0.000928049 -0.000232150 -0.001550106 19 1 0.000275815 -0.000700341 -0.000184888 ------------------------------------------------------------------- Cartesian Forces: Max 0.032464222 RMS 0.008633507 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 = 0.000007029 at pt 29 Maximum DWI gradient std dev = 0.003435677 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 3.45466 # 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 2.573763 -1.140998 -0.213820 2 6 0 1.458539 -1.376920 0.581108 3 6 0 0.545366 -0.334761 0.846055 4 6 0 0.797094 0.952677 0.327191 5 6 0 1.946536 1.187558 -0.451255 6 6 0 2.823343 0.143447 -0.729968 7 1 0 3.255615 -1.956930 -0.452257 8 1 0 1.259686 -2.375882 0.965201 9 1 0 2.127653 2.179192 -0.863126 10 1 0 3.695445 0.310558 -1.358875 11 8 0 -1.516478 1.276318 -0.326689 12 16 0 -1.977687 -0.284041 -0.178925 13 8 0 -1.746691 -1.351665 -1.129411 14 6 0 -0.347978 1.902208 0.380632 15 1 0 -0.719433 2.119412 1.396486 16 1 0 -0.205091 2.837501 -0.183226 17 6 0 -0.793835 -0.608418 1.389815 18 1 0 -0.941135 -1.625511 1.761369 19 1 0 -1.139178 0.088347 2.161299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389711 0.000000 3 C 2.426468 1.410735 0.000000 4 C 2.798700 2.434955 1.410704 0.000000 5 C 2.423213 2.807216 2.442078 1.407964 0.000000 6 C 1.406591 2.427576 2.810998 2.424484 1.391632 7 H 1.089734 2.152613 3.415039 3.888146 3.406097 8 H 2.154490 1.088575 2.165784 3.420578 3.895666 9 H 3.412371 3.896083 3.427082 2.166005 1.088935 10 H 2.162484 3.408059 3.898865 3.414026 2.156753 11 O 4.752497 4.088336 2.867422 2.425885 3.466390 12 S 4.631554 3.685062 2.723776 3.079778 4.199916 13 O 4.421427 3.633182 3.192192 3.728609 4.532933 14 C 4.260405 3.749183 2.453307 1.488508 2.543139 15 H 4.905966 4.199136 2.815255 2.191921 3.374891 16 H 4.852980 4.594911 3.418458 2.194871 2.724637 17 C 3.767758 2.513521 1.471062 2.469260 3.758285 18 H 4.060866 2.685749 2.171065 3.424232 4.598664 19 H 4.575850 3.375224 2.178664 2.803599 4.189908 6 7 8 9 10 6 C 0.000000 7 H 2.162306 0.000000 8 H 3.415500 2.483635 0.000000 9 H 2.155452 4.306811 4.984461 0.000000 10 H 1.088123 2.481312 4.307111 2.489083 0.000000 11 O 4.503340 5.765634 4.765987 3.792445 5.400207 12 S 4.851421 5.500975 4.020623 4.836266 5.824968 13 O 4.824948 5.084088 3.804566 5.248657 5.694953 14 C 3.792618 5.345329 4.607424 2.784314 4.680652 15 H 4.580121 5.986270 4.930577 3.635288 5.509548 16 H 4.090020 5.919074 5.535686 2.517405 4.793931 17 C 4.259432 4.648630 2.742476 4.624025 5.343542 18 H 4.848430 4.756332 2.457754 5.548081 5.914572 19 H 4.905510 5.507090 3.641101 4.918430 5.984528 11 12 13 14 15 11 O 0.000000 12 S 1.633789 0.000000 13 O 2.757473 1.447966 0.000000 14 C 1.502476 2.783656 3.850236 0.000000 15 H 2.077360 3.137150 4.414045 1.103230 0.000000 16 H 2.043920 3.589727 4.562993 1.101420 1.809887 17 C 2.649685 1.991901 2.794075 2.742350 2.728853 18 H 3.620997 2.576572 3.013391 3.834459 3.769183 19 H 2.782753 2.513646 3.643004 2.662116 2.210509 16 17 18 19 16 H 0.000000 17 C 3.833462 0.000000 18 H 4.923585 1.092808 0.000000 19 H 3.731911 1.095413 1.771009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536274 0.8489236 0.7082094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1442271635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= -0.000016 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598797384514E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=9.79D-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=3.00D-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=6.18D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-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 0.002055495 0.001547670 0.001222572 2 6 -0.000177018 0.000142305 0.001964763 3 6 -0.002571809 -0.003903006 -0.006992330 4 6 -0.003934997 -0.003958116 -0.007441995 5 6 -0.002111788 0.000821818 0.002552786 6 6 0.000515960 -0.000149199 0.002714742 7 1 0.000068272 0.000045162 0.000133387 8 1 0.000212413 -0.000020519 0.000173014 9 1 -0.000108768 0.000066278 0.000260834 10 1 -0.000034998 0.000239935 0.000180537 11 8 0.015578495 0.014596673 0.005580281 12 16 0.011217760 -0.005383330 0.030168106 13 8 0.006364437 0.005897968 0.002361924 14 6 -0.013715600 -0.007572322 -0.011744475 15 1 0.000938692 0.000468356 -0.000384197 16 1 -0.000371212 -0.000373045 -0.000831135 17 6 -0.013198696 -0.001472330 -0.018164023 18 1 -0.000853808 -0.000299571 -0.001458259 19 1 0.000127173 -0.000694726 -0.000296531 ------------------------------------------------------------------- Cartesian Forces: Max 0.030168106 RMS 0.006904138 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 = 0.000005832 at pt 33 Maximum DWI gradient std dev = 0.004452811 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 = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 3.71988 # 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 2.575782 -1.139539 -0.212274 2 6 0 1.458465 -1.377035 0.582874 3 6 0 0.542336 -0.338759 0.838754 4 6 0 0.793034 0.948704 0.319753 5 6 0 1.944654 1.188270 -0.449001 6 6 0 2.823911 0.143559 -0.727147 7 1 0 3.256967 -1.956106 -0.450130 8 1 0 1.262437 -2.376245 0.967587 9 1 0 2.126659 2.180129 -0.859778 10 1 0 3.695446 0.313403 -1.356225 11 8 0 -1.507497 1.285660 -0.324082 12 16 0 -1.973869 -0.285935 -0.167695 13 8 0 -1.741640 -1.346831 -1.127593 14 6 0 -0.358313 1.896668 0.370400 15 1 0 -0.709771 2.124843 1.392625 16 1 0 -0.207475 2.834042 -0.192127 17 6 0 -0.806042 -0.610407 1.372502 18 1 0 -0.950850 -1.629631 1.744155 19 1 0 -1.138387 0.080081 2.157885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391784 0.000000 3 C 2.425039 1.408114 0.000000 4 C 2.796785 2.433330 1.410593 0.000000 5 C 2.423440 2.807479 2.440621 1.405206 0.000000 6 C 1.404636 2.427510 2.808961 2.422544 1.393513 7 H 1.089665 2.153376 3.412661 3.886079 3.407238 8 H 2.155549 1.088509 2.164831 3.419841 3.895884 9 H 3.411916 3.896298 3.426351 2.164776 1.088874 10 H 2.161784 3.409072 3.896839 3.411233 2.157249 11 O 4.750502 4.087719 2.862297 2.412573 3.455783 12 S 4.629250 3.678964 2.710539 3.068826 4.196098 13 O 4.418248 3.628675 3.177936 3.713336 4.525040 14 C 4.262274 3.750061 2.455129 1.492247 2.544976 15 H 4.901709 4.197629 2.818489 2.189241 3.363737 16 H 4.851420 4.594470 3.419298 2.194889 2.721435 17 C 3.772033 2.517781 1.475399 2.469039 3.757585 18 H 4.062627 2.686481 2.171567 3.423136 4.597221 19 H 4.571672 3.368603 2.177237 2.804215 4.186774 6 7 8 9 10 6 C 0.000000 7 H 2.161683 0.000000 8 H 3.414636 2.482859 0.000000 9 H 2.156703 4.307418 4.984645 0.000000 10 H 1.088191 2.482729 4.307417 2.488417 0.000000 11 O 4.497550 5.764118 4.769748 3.780758 5.392701 12 S 4.849346 5.498262 4.016459 4.834747 5.823482 13 O 4.819323 5.080968 3.804464 5.241651 5.689512 14 C 3.795333 5.346717 4.608823 2.787252 4.681979 15 H 4.572289 5.982048 4.932550 3.622390 5.499403 16 H 4.088306 5.917300 5.536485 2.514267 4.789733 17 C 4.260698 4.651981 2.749681 4.622866 5.344415 18 H 4.847717 4.756805 2.461530 5.546692 5.914035 19 H 4.901759 5.501539 3.635148 4.917012 5.980748 11 12 13 14 15 11 O 0.000000 12 S 1.646776 0.000000 13 O 2.762329 1.449426 0.000000 14 C 1.475215 2.768270 3.831169 0.000000 15 H 2.070670 3.137577 4.412342 1.104776 0.000000 16 H 2.026069 3.585387 4.550654 1.103567 1.807402 17 C 2.639225 1.959926 2.769140 2.736803 2.737017 18 H 3.617510 2.550933 2.992033 3.830546 3.778593 19 H 2.783851 2.498064 3.632404 2.665259 2.224946 16 17 18 19 16 H 0.000000 17 C 3.830219 0.000000 18 H 4.922009 1.094492 0.000000 19 H 3.738108 1.097294 1.769027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616398 0.8519919 0.7091749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4695846108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000021 -0.000065 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628429911198E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=5.17D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-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 0.001790041 0.001219782 0.001697999 2 6 0.000027861 -0.000341464 0.001395996 3 6 -0.003157170 -0.003707524 -0.006825892 4 6 -0.003757791 -0.003539756 -0.006687872 5 6 -0.001483252 0.000532635 0.001760724 6 6 0.000580487 0.000342199 0.002628954 7 1 0.000142747 0.000084034 0.000205144 8 1 0.000222742 -0.000029734 0.000201750 9 1 -0.000055324 0.000077748 0.000273090 10 1 0.000030291 0.000212621 0.000241229 11 8 0.007462305 0.009274239 0.001222034 12 16 0.007975566 -0.004217789 0.026440576 13 8 0.006388890 0.006316468 0.002225387 14 6 -0.006253375 -0.003146856 -0.007693783 15 1 0.000670035 0.000364638 -0.000366245 16 1 -0.000031535 -0.000164010 -0.000619915 17 6 -0.009906450 -0.002219017 -0.014523556 18 1 -0.000690314 -0.000370181 -0.001270685 19 1 0.000044244 -0.000688032 -0.000304934 ------------------------------------------------------------------- Cartesian Forces: Max 0.026440576 RMS 0.005298309 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 = 0.000003860 at pt 33 Maximum DWI gradient std dev = 0.004967441 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 = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 3.98445 # 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 2.578182 -1.138014 -0.209621 2 6 0 1.458575 -1.377798 0.584373 3 6 0 0.537840 -0.343709 0.829383 4 6 0 0.788108 0.944046 0.311044 5 6 0 1.943005 1.188798 -0.447098 6 6 0 2.824858 0.144222 -0.723547 7 1 0 3.260041 -1.954400 -0.445974 8 1 0 1.266087 -2.376867 0.971026 9 1 0 2.126219 2.181450 -0.855307 10 1 0 3.696651 0.316646 -1.351676 11 8 0 -1.502770 1.293287 -0.324314 12 16 0 -1.970704 -0.287785 -0.154974 13 8 0 -1.734933 -1.340083 -1.125447 14 6 0 -0.363589 1.894413 0.361507 15 1 0 -0.700819 2.130575 1.387605 16 1 0 -0.206217 2.832335 -0.201070 17 6 0 -0.817553 -0.614075 1.355069 18 1 0 -0.960385 -1.636157 1.725001 19 1 0 -1.137881 0.069188 2.154233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393357 0.000000 3 C 2.423519 1.406102 0.000000 4 C 2.794714 2.432117 1.410540 0.000000 5 C 2.423613 2.808206 2.439769 1.403022 0.000000 6 C 1.403245 2.427741 2.807155 2.420422 1.394714 7 H 1.089624 2.153918 3.410461 3.883879 3.407973 8 H 2.156450 1.088435 2.164287 3.419430 3.896570 9 H 3.411748 3.897009 3.426012 2.163812 1.088834 10 H 2.161319 3.410046 3.895020 3.408503 2.157356 11 O 4.751689 4.090229 2.859171 2.402867 3.449545 12 S 4.627985 3.673516 2.695344 3.057062 4.193180 13 O 4.413902 3.622623 3.159053 3.694115 4.514712 14 C 4.263311 3.751975 2.457778 1.494038 2.544035 15 H 4.897617 4.197242 2.822759 2.187176 3.353041 16 H 4.849394 4.594962 3.420922 2.194670 2.716781 17 C 3.775419 2.521508 1.478693 2.468983 3.757505 18 H 4.063541 2.686847 2.171918 3.422565 4.596527 19 H 4.566647 3.361519 2.175718 2.805736 4.184771 6 7 8 9 10 6 C 0.000000 7 H 2.161167 0.000000 8 H 3.414268 2.482382 0.000000 9 H 2.157721 4.307942 4.985336 0.000000 10 H 1.088256 2.483662 4.307853 2.487998 0.000000 11 O 4.495342 5.765990 4.776453 3.773638 5.389182 12 S 4.848434 5.497543 4.013596 4.834498 5.823775 13 O 4.812107 5.078271 3.804766 5.232845 5.683136 14 C 3.795616 5.347531 4.612070 2.786067 4.680801 15 H 4.564313 5.978080 4.935513 3.609070 5.489239 16 H 4.084893 5.915045 5.538706 2.508373 4.783823 17 C 4.261785 4.654783 2.756171 4.622393 5.345162 18 H 4.846977 4.756722 2.464611 5.546101 5.913321 19 H 4.898014 5.495244 3.627978 4.916637 5.977067 11 12 13 14 15 11 O 0.000000 12 S 1.657537 0.000000 13 O 2.762309 1.450771 0.000000 14 C 1.459259 2.758906 3.814916 0.000000 15 H 2.067569 3.136977 4.407980 1.105610 0.000000 16 H 2.016161 3.584786 4.538779 1.104968 1.805820 17 C 2.632087 1.927810 2.742560 2.736012 2.747324 18 H 3.616008 2.524511 2.968609 3.831476 3.790709 19 H 2.788325 2.480617 3.619229 2.672983 2.242332 16 17 18 19 16 H 0.000000 17 C 3.830541 0.000000 18 H 4.924016 1.096313 0.000000 19 H 3.748390 1.099146 1.767469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697705 0.8548773 0.7098755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7582526013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000098 -0.000081 -0.000221 Rot= 1.000000 -0.000036 0.000059 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650543208166E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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=5.11D-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=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001631421 0.000944458 0.002039019 2 6 0.000108999 -0.000696255 0.000757389 3 6 -0.003161725 -0.003342390 -0.006418766 4 6 -0.003233647 -0.003036808 -0.005718967 5 6 -0.000907366 0.000224563 0.001007124 6 6 0.000768841 0.000573909 0.002472988 7 1 0.000216047 0.000115061 0.000285486 8 1 0.000207833 -0.000034004 0.000198690 9 1 -0.000005729 0.000072240 0.000258810 10 1 0.000105628 0.000174377 0.000297406 11 8 0.002112704 0.005554694 -0.001272405 12 16 0.003990521 -0.002809966 0.021522230 13 8 0.006241881 0.006429389 0.001832093 14 6 -0.001853668 -0.000447781 -0.005153014 15 1 0.000450445 0.000296167 -0.000326489 16 1 0.000146791 -0.000050609 -0.000473793 17 6 -0.006425525 -0.002867759 -0.010109883 18 1 -0.000452562 -0.000424496 -0.001002330 19 1 0.000059110 -0.000674792 -0.000195586 ------------------------------------------------------------------- Cartesian Forces: Max 0.021522230 RMS 0.004028297 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 = 0.000002014 at pt 33 Maximum DWI gradient std dev = 0.004009736 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 = 0.26438 NET REACTION COORDINATE UP TO THIS POINT = 4.24883 # 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 2.581218 -1.136474 -0.205690 2 6 0 1.458809 -1.379309 0.585167 3 6 0 0.532425 -0.349420 0.818160 4 6 0 0.782701 0.938907 0.301365 5 6 0 1.941753 1.188958 -0.445834 6 6 0 2.826553 0.145277 -0.719115 7 1 0 3.265546 -1.951695 -0.438874 8 1 0 1.270288 -2.377816 0.974984 9 1 0 2.126540 2.182881 -0.850156 10 1 0 3.699831 0.320073 -1.344622 11 8 0 -1.501892 1.299368 -0.326704 12 16 0 -1.969296 -0.289198 -0.141792 13 8 0 -1.726473 -1.331236 -1.123323 14 6 0 -0.365300 1.894576 0.353105 15 1 0 -0.692886 2.136716 1.381257 16 1 0 -0.202500 2.831644 -0.210732 17 6 0 -0.826588 -0.619829 1.340298 18 1 0 -0.967461 -1.645523 1.706067 19 1 0 -1.135942 0.055317 2.152654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394355 0.000000 3 C 2.421833 1.404687 0.000000 4 C 2.792665 2.431418 1.410497 0.000000 5 C 2.423678 2.809305 2.439363 1.401511 0.000000 6 C 1.402384 2.428217 2.805524 2.418380 1.395286 7 H 1.089617 2.154201 3.408426 3.881759 3.408251 8 H 2.157188 1.088354 2.164122 3.419380 3.897623 9 H 3.411771 3.898104 3.425935 2.163187 1.088809 10 H 2.161016 3.410889 3.893367 3.406153 2.157225 11 O 4.756023 4.095433 2.857912 2.396616 3.447474 12 S 4.629162 3.669975 2.680251 3.046001 4.192099 13 O 4.408649 3.614869 3.136231 3.671409 4.501806 14 C 4.263974 3.754936 2.461240 1.494618 2.541396 15 H 4.894071 4.198331 2.828310 2.185925 3.343326 16 H 4.847171 4.596251 3.423142 2.194383 2.711367 17 C 3.777584 2.523900 1.480766 2.469586 3.758416 18 H 4.062889 2.685903 2.172078 3.422796 4.596574 19 H 4.560639 3.353789 2.174427 2.808771 4.184434 6 7 8 9 10 6 C 0.000000 7 H 2.160681 0.000000 8 H 3.414371 2.482263 0.000000 9 H 2.158476 4.308272 4.986408 0.000000 10 H 1.088314 2.483931 4.308347 2.487930 0.000000 11 O 4.496816 5.771521 4.785505 3.770957 5.390093 12 S 4.849974 5.500520 4.013031 4.836200 5.827265 13 O 4.803491 5.076779 3.805102 5.222007 5.676317 14 C 3.794420 5.348277 4.616839 2.782126 4.678314 15 H 4.556736 5.974710 4.939646 3.595901 5.479651 16 H 4.080463 5.912674 5.541976 2.500837 4.777225 17 C 4.262864 4.656702 2.760590 4.623229 5.346090 18 H 4.845928 4.755298 2.465411 5.546512 5.912181 19 H 4.894540 5.487915 3.618975 4.918047 5.973754 11 12 13 14 15 11 O 0.000000 12 S 1.666194 0.000000 13 O 2.757738 1.451968 0.000000 14 C 1.451983 2.754377 3.799802 0.000000 15 H 2.067069 3.135915 4.400900 1.105912 0.000000 16 H 2.012396 3.586917 4.526023 1.105673 1.804947 17 C 2.630257 1.900444 2.717595 2.740359 2.760090 18 H 3.618032 2.501574 2.946239 3.837369 3.806078 19 H 2.797998 2.465289 3.606006 2.686101 2.263531 16 17 18 19 16 H 0.000000 17 C 3.835081 0.000000 18 H 4.929940 1.098034 0.000000 19 H 3.763628 1.100657 1.766546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775470 0.8571861 0.7101950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9849886818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000217 -0.000118 -0.000150 Rot= 1.000000 -0.000039 0.000073 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667308620328E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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=2.22D-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=2.01D-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 0.001641817 0.000709111 0.002174433 2 6 0.000132296 -0.000873049 0.000141366 3 6 -0.002628941 -0.002854645 -0.005643485 4 6 -0.002608894 -0.002493066 -0.004785181 5 6 -0.000498089 -0.000048317 0.000425374 6 6 0.001044629 0.000567724 0.002306292 7 1 0.000270133 0.000128223 0.000349395 8 1 0.000169110 -0.000037558 0.000150253 9 1 0.000023901 0.000047720 0.000209175 10 1 0.000170850 0.000138293 0.000337496 11 8 -0.000422004 0.003446132 -0.001909219 12 16 0.000245331 -0.001343356 0.016387380 13 8 0.005844264 0.006294874 0.001265278 14 6 -0.000364213 0.000372439 -0.004052503 15 1 0.000303716 0.000245401 -0.000302121 16 1 0.000167757 -0.000030543 -0.000412429 17 6 -0.003426424 -0.003191917 -0.005889175 18 1 -0.000211246 -0.000433077 -0.000719744 19 1 0.000146006 -0.000644387 -0.000032586 ------------------------------------------------------------------- Cartesian Forces: Max 0.016387380 RMS 0.003065426 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 = 0.000001031 at pt 33 Maximum DWI gradient std dev = 0.003714362 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 = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 4.51339 # 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 2.585300 -1.135022 -0.200573 2 6 0 1.459195 -1.381478 0.584867 3 6 0 0.527061 -0.355521 0.806024 4 6 0 0.777178 0.933534 0.290983 5 6 0 1.940905 1.188578 -0.445369 6 6 0 2.829406 0.146468 -0.713788 7 1 0 3.273797 -1.948220 -0.428553 8 1 0 1.274399 -2.379224 0.978176 9 1 0 2.127416 2.183895 -0.845389 10 1 0 3.705484 0.323623 -1.334782 11 8 0 -1.503815 1.304259 -0.329921 12 16 0 -1.970351 -0.289801 -0.129150 13 8 0 -1.716593 -1.320279 -1.121663 14 6 0 -0.365829 1.895373 0.344073 15 1 0 -0.685834 2.143124 1.373373 16 1 0 -0.198418 2.830587 -0.222224 17 6 0 -0.832114 -0.627406 1.330124 18 1 0 -0.970657 -1.657243 1.689241 19 1 0 -1.130945 0.038893 2.154901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394908 0.000000 3 C 2.420167 1.403699 0.000000 4 C 2.791032 2.431212 1.410492 0.000000 5 C 2.423693 2.810448 2.439094 1.400544 0.000000 6 C 1.401854 2.428704 2.804035 2.416750 1.395520 7 H 1.089629 2.154297 3.406674 3.880121 3.408282 8 H 2.157765 1.088274 2.164145 3.419624 3.898708 9 H 3.411841 3.899235 3.425921 2.162842 1.088787 10 H 2.160761 3.411486 3.891871 3.404420 2.157068 11 O 4.763160 4.102371 2.858269 2.392883 3.448595 12 S 4.633946 3.669246 2.667572 3.036770 4.193271 13 O 4.403295 3.605776 3.111385 3.646112 4.486538 14 C 4.264868 3.758516 2.465192 1.494797 2.538465 15 H 4.891204 4.200680 2.834824 2.185196 3.334478 16 H 4.845164 4.597887 3.425624 2.194078 2.706047 17 C 3.778814 2.524704 1.481878 2.471067 3.760294 18 H 4.060659 2.683258 2.172030 3.423767 4.597005 19 H 4.553770 3.345338 2.173480 2.813451 4.185624 6 7 8 9 10 6 C 0.000000 7 H 2.160222 0.000000 8 H 3.414661 2.482387 0.000000 9 H 2.158985 4.308400 4.987493 0.000000 10 H 1.088361 2.483722 4.308750 2.488054 0.000000 11 O 4.501626 5.780478 4.795586 3.771645 5.395200 12 S 4.854874 5.508274 4.015005 4.839821 5.834804 13 O 4.794144 5.077273 3.804829 5.208835 5.669810 14 C 3.793055 5.349489 4.622187 2.777470 4.675954 15 H 4.549702 5.971994 4.944727 3.583148 5.470682 16 H 4.076009 5.910655 5.545474 2.493201 4.771070 17 C 4.264175 4.657897 2.762269 4.625483 5.347521 18 H 4.844420 4.752380 2.463158 5.547680 5.910570 19 H 4.891353 5.479471 3.607998 4.921351 5.970762 11 12 13 14 15 11 O 0.000000 12 S 1.673019 0.000000 13 O 2.749605 1.453051 0.000000 14 C 1.448687 2.751983 3.783300 0.000000 15 H 2.067365 3.134754 4.391221 1.106002 0.000000 16 H 2.011302 3.589600 4.510380 1.106050 1.804469 17 C 2.634059 1.881234 2.696967 2.748478 2.774727 18 H 3.623778 2.485122 2.927651 3.846605 3.824093 19 H 2.813277 2.455511 3.595303 2.703889 2.288384 16 17 18 19 16 H 0.000000 17 C 3.843055 0.000000 18 H 4.938691 1.099419 0.000000 19 H 3.783370 1.101595 1.766185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849498 0.8585949 0.7100902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1450286457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000346 -0.000174 -0.000072 Rot= 1.000000 -0.000029 0.000079 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680396683730E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001765205 0.000501646 0.002127646 2 6 0.000190720 -0.000897412 -0.000348194 3 6 -0.001880128 -0.002338320 -0.004586117 4 6 -0.002042834 -0.002037101 -0.004016466 5 6 -0.000256821 -0.000277682 0.000020042 6 6 0.001325322 0.000465484 0.002177589 7 1 0.000293993 0.000125222 0.000374950 8 1 0.000121093 -0.000045256 0.000071079 9 1 0.000027668 0.000013910 0.000134483 10 1 0.000212374 0.000115218 0.000358512 11 8 -0.001559810 0.002161500 -0.001618336 12 16 -0.002297332 -0.000183636 0.012138298 13 8 0.005177698 0.006044192 0.000694783 14 6 -0.000181187 0.000243148 -0.003579824 15 1 0.000217967 0.000197755 -0.000287455 16 1 0.000114683 -0.000058443 -0.000396460 17 6 -0.001413334 -0.003061014 -0.002858574 18 1 -0.000043561 -0.000385824 -0.000492458 19 1 0.000228284 -0.000583386 0.000086504 ------------------------------------------------------------------- Cartesian Forces: Max 0.012138298 RMS 0.002407794 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 = 0.000000385 at pt 33 Maximum DWI gradient std dev = 0.003715804 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 = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 4.77798 # 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 2.590647 -1.133778 -0.194636 2 6 0 1.459885 -1.384050 0.583397 3 6 0 0.522600 -0.361561 0.794334 4 6 0 0.771909 0.928098 0.280299 5 6 0 1.940389 1.187534 -0.445770 6 6 0 2.833615 0.147626 -0.707612 7 1 0 3.284341 -1.944433 -0.415856 8 1 0 1.277867 -2.381212 0.979302 9 1 0 2.128269 2.183989 -0.842253 10 1 0 3.713532 0.327381 -1.322463 11 8 0 -1.507961 1.307942 -0.332838 12 16 0 -1.973610 -0.289565 -0.117623 13 8 0 -1.706216 -1.307558 -1.120798 14 6 0 -0.366486 1.895556 0.334158 15 1 0 -0.679402 2.149355 1.364221 16 1 0 -0.195455 2.828177 -0.235874 17 6 0 -0.834467 -0.635692 1.324354 18 1 0 -0.970522 -1.669688 1.675330 19 1 0 -1.122998 0.021635 2.160428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395204 0.000000 3 C 2.418925 1.403026 0.000000 4 C 2.790108 2.431297 1.410534 0.000000 5 C 2.423716 2.811248 2.438787 1.399939 0.000000 6 C 1.401490 2.428965 2.802839 2.415727 1.395645 7 H 1.089638 2.154339 3.405475 3.879224 3.408273 8 H 2.158150 1.088211 2.164170 3.419961 3.899451 9 H 3.411859 3.900015 3.425845 2.162660 1.088770 10 H 2.160522 3.411778 3.890697 3.403359 2.156964 11 O 4.772807 4.110282 2.860233 2.391240 3.452299 12 S 4.642313 3.671269 2.658555 3.029673 4.196295 13 O 4.398978 3.596433 3.087112 3.619715 4.469774 14 C 4.266277 3.762122 2.469172 1.494931 2.535991 15 H 4.888990 4.203711 2.841528 2.184642 3.326330 16 H 4.843672 4.599371 3.428026 2.193748 2.701406 17 C 3.779791 2.524501 1.482464 2.473041 3.762621 18 H 4.057819 2.679698 2.171811 3.425007 4.597411 19 H 4.546698 3.336804 2.172796 2.819084 4.187592 6 7 8 9 10 6 C 0.000000 7 H 2.159858 0.000000 8 H 3.414828 2.482575 0.000000 9 H 2.159263 4.308386 4.988217 0.000000 10 H 1.088397 2.483401 4.308952 2.488103 0.000000 11 O 4.509554 5.792322 4.805456 3.774802 5.404151 12 S 4.862986 5.520289 4.018748 4.844478 5.846012 13 O 4.785222 5.080179 3.803670 5.193435 5.664571 14 C 3.792254 5.351315 4.627186 2.773254 4.674411 15 H 4.543204 5.969844 4.950263 3.571098 5.462210 16 H 4.072243 5.909246 5.548429 2.486436 4.766009 17 C 4.265829 4.658939 2.761857 4.628455 5.349528 18 H 4.842778 4.748937 2.458856 5.549014 5.908927 19 H 4.888386 5.470585 3.596232 4.925709 5.967917 11 12 13 14 15 11 O 0.000000 12 S 1.677848 0.000000 13 O 2.738800 1.454019 0.000000 14 C 1.446769 2.749856 3.764534 0.000000 15 H 2.067485 3.133554 4.379488 1.106056 0.000000 16 H 2.010769 3.591119 4.491080 1.106332 1.804247 17 C 2.641513 1.869960 2.681440 2.758027 2.789646 18 H 3.631510 2.474997 2.913884 3.856756 3.842738 19 H 2.831812 2.451510 3.587944 2.723812 2.314718 16 17 18 19 16 H 0.000000 17 C 3.852407 0.000000 18 H 4.948154 1.100383 0.000000 19 H 3.805165 1.101975 1.766110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923034 0.8589813 0.7095891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2482039242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000436 -0.000219 -0.000029 Rot= 1.000000 -0.000009 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691120753788E-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=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-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=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-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 0.001879028 0.000344623 0.001986675 2 6 0.000292676 -0.000837415 -0.000636616 3 6 -0.001221972 -0.001893620 -0.003542610 4 6 -0.001583836 -0.001720565 -0.003412931 5 6 -0.000123539 -0.000458406 -0.000257608 6 6 0.001543568 0.000373654 0.002082109 7 1 0.000290679 0.000113616 0.000364306 8 1 0.000081912 -0.000055712 -0.000004135 9 1 0.000014963 -0.000016437 0.000056946 10 1 0.000231021 0.000103891 0.000364037 11 8 -0.002173175 0.001307361 -0.001055703 12 16 -0.003430464 0.000421374 0.009214483 13 8 0.004334117 0.005734881 0.000226802 14 6 -0.000277031 -0.000087385 -0.003259445 15 1 0.000172182 0.000155996 -0.000271918 16 1 0.000056245 -0.000093325 -0.000386140 17 6 -0.000375652 -0.002595293 -0.001255008 18 1 0.000031684 -0.000307819 -0.000339693 19 1 0.000257592 -0.000489420 0.000126448 ------------------------------------------------------------------- Cartesian Forces: Max 0.009214483 RMS 0.001996619 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 = 0.000000081 at pt 32 Maximum DWI gradient std dev = 0.003863028 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 = 0.26498 NET REACTION COORDINATE UP TO THIS POINT = 5.04296 # 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 2.597145 -1.132748 -0.188210 2 6 0 1.461013 -1.386788 0.581070 3 6 0 0.519302 -0.367313 0.783815 4 6 0 0.767109 0.922638 0.269610 5 6 0 1.940119 1.185828 -0.447004 6 6 0 2.839112 0.148726 -0.700703 7 1 0 3.296343 -1.940674 -0.401925 8 1 0 1.280643 -2.383770 0.978085 9 1 0 2.128621 2.182988 -0.841402 10 1 0 3.723541 0.331432 -1.308213 11 8 0 -1.513981 1.310517 -0.334765 12 16 0 -1.978207 -0.288839 -0.107156 13 8 0 -1.696311 -1.293581 -1.120863 14 6 0 -0.367541 1.894768 0.323597 15 1 0 -0.673171 2.155214 1.354272 16 1 0 -0.193931 2.824212 -0.251319 17 6 0 -0.834819 -0.643564 1.321286 18 1 0 -0.968686 -1.681253 1.664108 19 1 0 -1.113449 0.005475 2.167208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395394 0.000000 3 C 2.418296 1.402588 0.000000 4 C 2.789846 2.431452 1.410599 0.000000 5 C 2.423727 2.811554 2.438418 1.399556 0.000000 6 C 1.401204 2.428972 2.802072 2.415294 1.395755 7 H 1.089632 2.154416 3.404909 3.878988 3.408283 8 H 2.158350 1.088176 2.164135 3.420232 3.899720 9 H 3.411785 3.900311 3.425678 2.162532 1.088766 10 H 2.160323 3.411848 3.889984 3.402873 2.156912 11 O 4.784598 4.118834 2.863665 2.391462 3.458171 12 S 4.653235 3.675239 2.652836 3.024300 4.200407 13 O 4.396530 3.588029 3.065079 3.593533 4.452546 14 C 4.268157 3.765437 2.472914 1.495119 2.534111 15 H 4.887219 4.206943 2.847904 2.184065 3.318673 16 H 4.842687 4.600460 3.430165 2.193387 2.697548 17 C 3.781038 2.524112 1.482846 2.474911 3.764811 18 H 4.055501 2.676400 2.171511 3.426056 4.597618 19 H 4.540049 3.328976 2.172239 2.824635 4.189465 6 7 8 9 10 6 C 0.000000 7 H 2.159612 0.000000 8 H 3.414775 2.482702 0.000000 9 H 2.159355 4.308283 4.988474 0.000000 10 H 1.088423 2.483208 4.308971 2.487959 0.000000 11 O 4.520297 5.806374 4.814692 3.779740 5.416442 12 S 4.873431 5.535010 4.023256 4.849235 5.859796 13 O 4.777745 5.085489 3.802151 5.176363 5.661321 14 C 3.792160 5.353602 4.631496 2.769678 4.673733 15 H 4.537075 5.968046 4.955934 3.559746 5.453997 16 H 4.069339 5.908370 5.550574 2.480648 4.762097 17 C 4.267778 4.660306 2.760667 4.631262 5.351964 18 H 4.841537 4.746184 2.454310 5.550067 5.907841 19 H 4.885506 5.462070 3.585273 4.929940 5.965004 11 12 13 14 15 11 O 0.000000 12 S 1.680848 0.000000 13 O 2.726265 1.454845 0.000000 14 C 1.445377 2.747350 3.744017 0.000000 15 H 2.067201 3.132457 4.366611 1.106134 0.000000 16 H 2.010165 3.591031 4.468720 1.106586 1.804204 17 C 2.649943 1.863763 2.669978 2.767103 2.803636 18 H 3.639166 2.468872 2.904444 3.866041 3.860286 19 H 2.850163 2.450950 3.583111 2.743120 2.340104 16 17 18 19 16 H 0.000000 17 C 3.861255 0.000000 18 H 4.956644 1.101021 0.000000 19 H 3.826233 1.102030 1.766103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999641 0.8584760 0.7087651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3123609609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000016 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700297926965E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=1.56D-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 0.001911390 0.000248490 0.001832807 2 6 0.000393418 -0.000748329 -0.000733600 3 6 -0.000751939 -0.001554004 -0.002729867 4 6 -0.001229551 -0.001499513 -0.002946464 5 6 -0.000042748 -0.000576827 -0.000442770 6 6 0.001664986 0.000315907 0.001991613 7 1 0.000272490 0.000099639 0.000336873 8 1 0.000058556 -0.000061860 -0.000052296 9 1 -0.000000108 -0.000038143 -0.000005931 10 1 0.000233315 0.000097219 0.000358818 11 8 -0.002503150 0.000784571 -0.000467740 12 16 -0.003638997 0.000550580 0.007296982 13 8 0.003444289 0.005359679 -0.000139583 14 6 -0.000343331 -0.000334111 -0.002967112 15 1 0.000151440 0.000126439 -0.000254841 16 1 0.000015998 -0.000118187 -0.000369903 17 6 0.000067748 -0.002038361 -0.000584858 18 1 0.000050682 -0.000231233 -0.000238076 19 1 0.000245512 -0.000381957 0.000115948 ------------------------------------------------------------------- Cartesian Forces: Max 0.007296982 RMS 0.001714719 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 = 0.004231452 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 = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 5.30831 # 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 2.604540 -1.131851 -0.181411 2 6 0 1.462621 -1.389555 0.578323 3 6 0 0.517023 -0.372762 0.774406 4 6 0 0.762813 0.917151 0.258958 5 6 0 1.940054 1.183568 -0.448980 6 6 0 2.845679 0.149800 -0.693176 7 1 0 3.309179 -1.937039 -0.387359 8 1 0 1.283030 -2.386730 0.975167 9 1 0 2.128391 2.181001 -0.842802 10 1 0 3.735036 0.335764 -1.292479 11 8 0 -1.521516 1.312311 -0.335327 12 16 0 -1.983411 -0.288032 -0.097502 13 8 0 -1.687513 -1.278795 -1.121898 14 6 0 -0.368851 1.893168 0.312624 15 1 0 -0.666621 2.160900 1.343859 16 1 0 -0.193551 2.818916 -0.268168 17 6 0 -0.834110 -0.650501 1.319443 18 1 0 -0.966294 -1.691187 1.655160 19 1 0 -1.103385 -0.008489 2.173646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395560 0.000000 3 C 2.418166 1.402309 0.000000 4 C 2.790034 2.431587 1.410664 0.000000 5 C 2.423695 2.811451 2.438002 1.399304 0.000000 6 C 1.400957 2.428821 2.801697 2.415310 1.395874 7 H 1.089615 2.154544 3.404819 3.879189 3.408297 8 H 2.158421 1.088162 2.164056 3.420411 3.899603 9 H 3.411619 3.900220 3.425430 2.162405 1.088779 10 H 2.160181 3.411817 3.889682 3.402804 2.156901 11 O 4.798120 4.127942 2.868209 2.393217 3.465827 12 S 4.665658 3.680384 2.649448 3.020145 4.205083 13 O 4.396342 3.581391 3.045791 3.568338 4.435684 14 C 4.270347 3.768441 2.476379 1.495377 2.532710 15 H 4.885606 4.210159 2.853898 2.183392 3.311224 16 H 4.842044 4.601160 3.432009 2.192990 2.694313 17 C 3.782668 2.523972 1.483161 2.476353 3.766579 18 H 4.054221 2.673983 2.171221 3.426750 4.597660 19 H 4.533977 3.322166 2.171703 2.829405 4.190667 6 7 8 9 10 6 C 0.000000 7 H 2.159457 0.000000 8 H 3.414561 2.482736 0.000000 9 H 2.159322 4.308126 4.988368 0.000000 10 H 1.088439 2.483189 4.308888 2.487653 0.000000 11 O 4.533419 5.822079 4.823461 3.786024 5.431493 12 S 4.885349 5.551104 4.028001 4.853711 5.875178 13 O 4.772265 5.093109 3.801227 5.158411 5.660382 14 C 3.792647 5.356153 4.635213 2.766600 4.673730 15 H 4.531036 5.966339 4.961654 3.548800 5.445730 16 H 4.067153 5.907828 5.552019 2.475591 4.759101 17 C 4.269891 4.662103 2.759584 4.633478 5.354619 18 H 4.840977 4.744681 2.450639 5.550741 5.907589 19 H 4.882503 5.454244 3.575942 4.933275 5.961782 11 12 13 14 15 11 O 0.000000 12 S 1.682559 0.000000 13 O 2.712947 1.455526 0.000000 14 C 1.444254 2.744565 3.722643 0.000000 15 H 2.066546 3.131888 4.353582 1.106251 0.000000 16 H 2.009442 3.589686 4.444323 1.106824 1.804276 17 C 2.657709 1.860110 2.661427 2.774959 2.816491 18 H 3.645725 2.464791 2.898668 3.873879 3.876246 19 H 2.866059 2.451674 3.579874 2.760297 2.363378 16 17 18 19 16 H 0.000000 17 C 3.868808 0.000000 18 H 4.963602 1.101456 0.000000 19 H 3.845058 1.101976 1.766096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080239 0.8572819 0.7076798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3502920663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000494 -0.000227 -0.000048 Rot= 1.000000 0.000043 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708328180251E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001864406 0.000197661 0.001702614 2 6 0.000467677 -0.000652091 -0.000700596 3 6 -0.000443941 -0.001297695 -0.002170568 4 6 -0.000960713 -0.001324366 -0.002592069 5 6 0.000018101 -0.000631949 -0.000557834 6 6 0.001687522 0.000279401 0.001887117 7 1 0.000249188 0.000087299 0.000308252 8 1 0.000047846 -0.000060642 -0.000071529 9 1 -0.000009515 -0.000051606 -0.000048324 10 1 0.000224167 0.000090484 0.000345740 11 8 -0.002625043 0.000501416 0.000076018 12 16 -0.003423339 0.000420892 0.005944807 13 8 0.002598153 0.004920127 -0.000426613 14 6 -0.000342837 -0.000455120 -0.002687496 15 1 0.000145806 0.000109092 -0.000238333 16 1 -0.000007528 -0.000131861 -0.000349251 17 6 0.000242214 -0.001548155 -0.000344178 18 1 0.000049708 -0.000169761 -0.000165908 19 1 0.000218128 -0.000283125 0.000088152 ------------------------------------------------------------------- Cartesian Forces: Max 0.005944807 RMS 0.001493635 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 = 0.004561305 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 = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 5.57383 # 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 2.612584 -1.131002 -0.174220 2 6 0 1.464691 -1.392258 0.575539 3 6 0 0.515524 -0.377937 0.765763 4 6 0 0.758982 0.911657 0.248255 5 6 0 1.940202 1.180906 -0.451591 6 6 0 2.853043 0.150860 -0.685162 7 1 0 3.322516 -1.933492 -0.372261 8 1 0 1.285360 -2.389842 0.971463 9 1 0 2.127777 2.178248 -0.846078 10 1 0 3.747569 0.340272 -1.275642 11 8 0 -1.530211 1.313657 -0.334292 12 16 0 -1.988800 -0.287417 -0.088518 13 8 0 -1.680192 -1.263585 -1.123902 14 6 0 -0.370197 1.891052 0.301394 15 1 0 -0.659282 2.166751 1.333164 16 1 0 -0.193951 2.812597 -0.286186 17 6 0 -0.832828 -0.656454 1.318017 18 1 0 -0.963765 -1.699411 1.648149 19 1 0 -1.093326 -0.019990 2.179003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395726 0.000000 3 C 2.418333 1.402123 0.000000 4 C 2.790481 2.431700 1.410723 0.000000 5 C 2.423624 2.811100 2.437550 1.399129 0.000000 6 C 1.400733 2.428601 2.801572 2.415610 1.396004 7 H 1.089593 2.154710 3.405004 3.879642 3.408308 8 H 2.158423 1.088159 2.163960 3.420526 3.899249 9 H 3.411388 3.899896 3.425124 2.162272 1.088804 10 H 2.160086 3.411754 3.889637 3.402999 2.156919 11 O 4.812975 4.137536 2.873437 2.396115 3.474932 12 S 4.678858 3.686224 2.647570 3.016869 4.210090 13 O 4.398568 3.577002 3.029253 3.544582 4.419819 14 C 4.272705 3.771219 2.479607 1.495689 2.531648 15 H 4.883901 4.213288 2.859641 2.182604 3.303719 16 H 4.841606 4.601572 3.433578 2.192551 2.691539 17 C 3.784552 2.524138 1.483445 2.477342 3.767904 18 H 4.053935 2.672496 2.170989 3.427132 4.597626 19 H 4.528330 3.316273 2.171122 2.833160 4.190999 6 7 8 9 10 6 C 0.000000 7 H 2.159360 0.000000 8 H 3.414265 2.482711 0.000000 9 H 2.159214 4.307936 4.988043 0.000000 10 H 1.088449 2.483298 4.308768 2.487249 0.000000 11 O 4.548419 5.839039 4.832012 3.793457 5.448723 12 S 4.898113 5.567778 4.032849 4.857943 5.891450 13 O 4.769001 5.103021 3.801777 5.140431 5.661800 14 C 3.793526 5.358832 4.638525 2.763883 4.674181 15 H 4.524807 5.964493 4.967393 3.537926 5.437116 16 H 4.065488 5.907479 5.552964 2.471093 4.756784 17 C 4.272017 4.664198 2.758886 4.635087 5.357291 18 H 4.841060 4.744371 2.448094 5.551130 5.908090 19 H 4.879186 5.447027 3.568263 4.935471 5.958073 11 12 13 14 15 11 O 0.000000 12 S 1.683492 0.000000 13 O 2.699658 1.456077 0.000000 14 C 1.443299 2.741831 3.701255 0.000000 15 H 2.065598 3.132370 4.341271 1.106403 0.000000 16 H 2.008662 3.587567 4.418816 1.107049 1.804424 17 C 2.664171 1.857634 2.655109 2.781607 2.828575 18 H 3.650960 2.461795 2.896114 3.880399 3.890904 19 H 2.878565 2.452559 3.577725 2.774962 2.384465 16 17 18 19 16 H 0.000000 17 C 3.875042 0.000000 18 H 4.969152 1.101766 0.000000 19 H 3.861293 1.101927 1.766082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163619 0.8555664 0.7063717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3676683660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000507 -0.000202 -0.000065 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715424699496E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001767263 0.000173276 0.001600775 2 6 0.000514247 -0.000553507 -0.000597256 3 6 -0.000249200 -0.001094613 -0.001797230 4 6 -0.000755604 -0.001170537 -0.002319779 5 6 0.000071721 -0.000638488 -0.000621122 6 6 0.001632705 0.000250627 0.001762317 7 1 0.000225353 0.000078056 0.000284423 8 1 0.000044415 -0.000053872 -0.000070043 9 1 -0.000012044 -0.000058600 -0.000072749 10 1 0.000207465 0.000082299 0.000326237 11 8 -0.002601772 0.000361195 0.000554323 12 16 -0.003060005 0.000207736 0.004893862 13 8 0.001841598 0.004439367 -0.000640547 14 6 -0.000296856 -0.000481884 -0.002424015 15 1 0.000147915 0.000099994 -0.000224077 16 1 -0.000020909 -0.000137781 -0.000326770 17 6 0.000309288 -0.001174349 -0.000273481 18 1 0.000045343 -0.000124726 -0.000114312 19 1 0.000189075 -0.000204193 0.000059443 ------------------------------------------------------------------- Cartesian Forces: Max 0.004893862 RMS 0.001308144 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 = 0.005032507 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 5.83942 # 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 2.621092 -1.130137 -0.166571 2 6 0 1.467193 -1.394814 0.573008 3 6 0 0.514596 -0.382846 0.757568 4 6 0 0.755567 0.906201 0.237408 5 6 0 1.940592 1.177981 -0.454736 6 6 0 2.860942 0.151899 -0.676808 7 1 0 3.336194 -1.929957 -0.356522 8 1 0 1.287880 -2.392857 0.967779 9 1 0 2.127050 2.174945 -0.850793 10 1 0 3.760736 0.344819 -1.258084 11 8 0 -1.539755 1.314789 -0.331512 12 16 0 -1.994157 -0.287117 -0.080171 13 8 0 -1.674552 -1.248279 -1.126817 14 6 0 -0.371396 1.888691 0.290005 15 1 0 -0.650825 2.173065 1.322274 16 1 0 -0.194882 2.805507 -0.305244 17 6 0 -0.831190 -0.661594 1.316606 18 1 0 -0.961152 -1.706183 1.642687 19 1 0 -1.083489 -0.029276 2.183066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395892 0.000000 3 C 2.418636 1.401993 0.000000 4 C 2.791067 2.431812 1.410771 0.000000 5 C 2.423536 2.810630 2.437074 1.399004 0.000000 6 C 1.400531 2.428353 2.801558 2.416064 1.396139 7 H 1.089571 2.154894 3.405314 3.880229 3.408318 8 H 2.158395 1.088158 2.163863 3.420611 3.898778 9 H 3.411129 3.899462 3.424782 2.162143 1.088836 10 H 2.160019 3.411680 3.889702 3.403335 2.156955 11 O 4.828821 4.147511 2.878962 2.399816 3.485214 12 S 4.692405 3.692503 2.646660 3.014273 4.215336 13 O 4.403247 3.575114 3.015336 3.522552 4.405417 14 C 4.275133 3.773845 2.482635 1.496027 2.530817 15 H 4.881930 4.216297 2.865271 2.181700 3.295967 16 H 4.841304 4.601795 3.434898 2.192074 2.689133 17 C 3.786502 2.524503 1.483699 2.477992 3.768881 18 H 4.054345 2.671708 2.170826 3.427314 4.597576 19 H 4.522898 3.311036 2.170468 2.835988 4.190529 6 7 8 9 10 6 C 0.000000 7 H 2.159299 0.000000 8 H 3.413939 2.482668 0.000000 9 H 2.159070 4.307732 4.987608 0.000000 10 H 1.088453 2.483476 4.308638 2.486801 0.000000 11 O 4.564830 5.856951 4.840488 3.801971 5.467595 12 S 4.911282 5.584615 4.037834 4.862094 5.908097 13 O 4.767988 5.115233 3.804392 5.123167 5.665471 14 C 3.794625 5.361556 4.641576 2.761448 4.674894 15 H 4.518180 5.962337 4.973116 3.526871 5.427947 16 H 4.064204 5.907262 5.553572 2.467104 4.754977 17 C 4.274027 4.666389 2.758516 4.636244 5.359822 18 H 4.841583 4.744902 2.446460 5.551359 5.909087 19 H 4.875473 5.440192 3.561857 4.936644 5.953821 11 12 13 14 15 11 O 0.000000 12 S 1.683970 0.000000 13 O 2.687006 1.456520 0.000000 14 C 1.442467 2.739438 3.680514 0.000000 15 H 2.064423 3.134308 4.330319 1.106584 0.000000 16 H 2.007887 3.585020 4.392902 1.107263 1.804628 17 C 2.669166 1.855723 2.650618 2.787341 2.840397 18 H 3.654930 2.459489 2.896337 3.885958 3.904808 19 H 2.887523 2.453169 3.576402 2.787355 2.403844 16 17 18 19 16 H 0.000000 17 C 3.880216 0.000000 18 H 4.973625 1.101991 0.000000 19 H 3.875216 1.101923 1.766067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248021 0.8534507 0.7048665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3666594476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721731229852E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001646367 0.000163186 0.001519274 2 6 0.000540537 -0.000454736 -0.000463907 3 6 -0.000126388 -0.000925736 -0.001538160 4 6 -0.000596170 -0.001030172 -0.002098825 5 6 0.000119321 -0.000615610 -0.000648377 6 6 0.001529148 0.000223561 0.001619541 7 1 0.000202582 0.000071694 0.000265534 8 1 0.000044387 -0.000044334 -0.000056955 9 1 -0.000009889 -0.000061067 -0.000084644 10 1 0.000186721 0.000073032 0.000301613 11 8 -0.002486587 0.000296283 0.000957036 12 16 -0.002672662 0.000009312 0.004024951 13 8 0.001194207 0.003945475 -0.000783453 14 6 -0.000231123 -0.000454441 -0.002181123 15 1 0.000152509 0.000095106 -0.000212964 16 1 -0.000029069 -0.000139479 -0.000303809 17 6 0.000331764 -0.000911441 -0.000270929 18 1 0.000042005 -0.000093499 -0.000079910 19 1 0.000162340 -0.000147133 0.000035107 ------------------------------------------------------------------- Cartesian Forces: Max 0.004024951 RMS 0.001149643 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 = 0.005791197 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 6.10502 # 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 2.629930 -1.129205 -0.158418 2 6 0 1.470104 -1.397146 0.570935 3 6 0 0.514093 -0.387480 0.749625 4 6 0 0.752534 0.900831 0.226385 5 6 0 1.941242 1.174895 -0.458332 6 6 0 2.869155 0.152899 -0.668278 7 1 0 3.350119 -1.926364 -0.340021 8 1 0 1.290754 -2.395575 0.964708 9 1 0 2.126422 2.171258 -0.856587 10 1 0 3.774182 0.349274 -1.240199 11 8 0 -1.549888 1.315852 -0.326921 12 16 0 -1.999376 -0.287142 -0.072479 13 8 0 -1.670681 -1.233158 -1.130535 14 6 0 -0.372324 1.886274 0.278528 15 1 0 -0.641085 2.180039 1.311216 16 1 0 -0.196200 2.797818 -0.325251 17 6 0 -0.829310 -0.666156 1.314977 18 1 0 -0.958406 -1.711884 1.638286 19 1 0 -1.073999 -0.036843 2.185858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396046 0.000000 3 C 2.418980 1.401897 0.000000 4 C 2.791726 2.431937 1.410808 0.000000 5 C 2.423451 2.810117 2.436582 1.398920 0.000000 6 C 1.400349 2.428092 2.801567 2.416591 1.396272 7 H 1.089549 2.155080 3.405663 3.880889 3.408334 8 H 2.158355 1.088156 2.163772 3.420686 3.898260 9 H 3.410867 3.898984 3.424422 2.162033 1.088870 10 H 2.159968 3.411592 3.889780 3.403739 2.156996 11 O 4.845366 4.157746 2.884494 2.404066 3.496444 12 S 4.706052 3.699105 2.646402 3.012242 4.220770 13 O 4.410337 3.575811 3.003899 3.502443 4.392785 14 C 4.277564 3.776359 2.485483 1.496369 2.530140 15 H 4.879596 4.219170 2.870884 2.180689 3.287861 16 H 4.841110 4.601895 3.435985 2.191565 2.687051 17 C 3.788357 2.524926 1.483919 2.478449 3.769623 18 H 4.055098 2.671322 2.170718 3.427398 4.597528 19 H 4.517519 3.306186 2.169734 2.838131 4.189479 6 7 8 9 10 6 C 0.000000 7 H 2.159263 0.000000 8 H 3.413607 2.482632 0.000000 9 H 2.158908 4.307526 4.987125 0.000000 10 H 1.088453 2.483683 4.308506 2.486341 0.000000 11 O 4.582240 5.875560 4.848943 3.811498 5.487629 12 S 4.924551 5.601403 4.043043 4.866289 5.924742 13 O 4.769166 5.129706 3.809377 5.107160 5.671213 14 C 3.795815 5.364270 4.644448 2.759245 4.675725 15 H 4.511040 5.959769 4.978787 3.515473 5.418118 16 H 4.063208 5.907156 5.553949 2.463629 4.753570 17 C 4.275839 4.668487 2.758306 4.637129 5.362105 18 H 4.842301 4.745850 2.445376 5.551518 5.910283 19 H 4.871402 5.433524 3.556246 4.937092 5.949102 11 12 13 14 15 11 O 0.000000 12 S 1.684153 0.000000 13 O 2.675414 1.456869 0.000000 14 C 1.441737 2.737561 3.660880 0.000000 15 H 2.063064 3.137921 4.321126 1.106786 0.000000 16 H 2.007161 3.582222 4.367075 1.107466 1.804882 17 C 2.672717 1.854114 2.647626 2.792483 2.852415 18 H 3.657743 2.457687 2.898773 3.890910 3.918512 19 H 2.893149 2.453376 3.575704 2.797970 2.422185 16 17 18 19 16 H 0.000000 17 C 3.884623 0.000000 18 H 4.977334 1.102153 0.000000 19 H 3.887352 1.101971 1.766058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331912 0.8510236 0.7031854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3484027469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727360986751E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-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 0.001518874 0.000160966 0.001448242 2 6 0.000554102 -0.000359333 -0.000324368 3 6 -0.000046831 -0.000782770 -0.001343733 4 6 -0.000470184 -0.000902745 -0.001906114 5 6 0.000157857 -0.000578510 -0.000651969 6 6 0.001400839 0.000197462 0.001465620 7 1 0.000181376 0.000067503 0.000249834 8 1 0.000045699 -0.000034042 -0.000039012 9 1 -0.000005789 -0.000060733 -0.000088971 10 1 0.000164749 0.000063602 0.000273523 11 8 -0.002316779 0.000269027 0.001277371 12 16 -0.002313317 -0.000134253 0.003290067 13 8 0.000660788 0.003462984 -0.000862417 14 6 -0.000163677 -0.000402671 -0.001960902 15 1 0.000156302 0.000091658 -0.000205103 16 1 -0.000034624 -0.000139368 -0.000280806 17 6 0.000332303 -0.000736709 -0.000297691 18 1 0.000039814 -0.000072905 -0.000059719 19 1 0.000138498 -0.000109163 0.000016147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462984 RMS 0.001014353 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 = 0.006857762 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 6.37065 # 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 2.639004 -1.128167 -0.149748 2 6 0 1.473417 -1.399188 0.569463 3 6 0 0.513920 -0.391831 0.741846 4 6 0 0.749857 0.895585 0.215220 5 6 0 1.942147 1.171713 -0.462309 6 6 0 2.877506 0.153848 -0.659731 7 1 0 3.364221 -1.922657 -0.322706 8 1 0 1.294092 -2.397856 0.962636 9 1 0 2.126001 2.167300 -0.863203 10 1 0 3.787609 0.353546 -1.222366 11 8 0 -1.560377 1.316932 -0.320545 12 16 0 -2.004414 -0.287438 -0.065470 13 8 0 -1.668576 -1.218445 -1.134908 14 6 0 -0.372917 1.883919 0.267016 15 1 0 -0.630046 2.187772 1.299981 16 1 0 -0.197818 2.789638 -0.346108 17 6 0 -0.827264 -0.670377 1.312979 18 1 0 -0.955489 -1.716914 1.634414 19 1 0 -1.064954 -0.043270 2.187503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396177 0.000000 3 C 2.419320 1.401827 0.000000 4 C 2.792427 2.432079 1.410829 0.000000 5 C 2.423376 2.809590 2.436081 1.398875 0.000000 6 C 1.400188 2.427820 2.801557 2.417148 1.396396 7 H 1.089527 2.155255 3.406011 3.881591 3.408359 8 H 2.158309 1.088154 2.163690 3.420757 3.897726 9 H 3.410614 3.898491 3.424052 2.161950 1.088903 10 H 2.159925 3.411483 3.889827 3.404174 2.157038 11 O 4.862353 4.168132 2.889854 2.408684 3.508399 12 S 4.719667 3.706000 2.646633 3.010704 4.226340 13 O 4.419720 3.579059 2.994793 3.484362 4.382073 14 C 4.279955 3.778785 2.488168 1.496699 2.529560 15 H 4.876869 4.221907 2.876547 2.179584 3.279363 16 H 4.841003 4.601909 3.436853 2.191031 2.685262 17 C 3.790007 2.525295 1.484101 2.478834 3.770223 18 H 4.055889 2.671077 2.170642 3.427457 4.597468 19 H 4.512100 3.301499 2.168931 2.839874 4.188120 6 7 8 9 10 6 C 0.000000 7 H 2.159247 0.000000 8 H 3.413278 2.482610 0.000000 9 H 2.158738 4.307328 4.986623 0.000000 10 H 1.088451 2.483897 4.308373 2.485889 0.000000 11 O 4.600285 5.894625 4.857386 3.821909 5.508389 12 S 4.937715 5.618038 4.048581 4.870569 5.941112 13 O 4.772404 5.146322 3.816818 5.092730 5.678799 14 C 3.797006 5.366935 4.647194 2.757224 4.676567 15 H 4.503359 5.956753 4.984385 3.503652 5.407615 16 H 4.062434 5.907148 5.554161 2.460656 4.752473 17 C 4.277412 4.670355 2.758093 4.637882 5.364088 18 H 4.843006 4.746845 2.444500 5.551647 5.911427 19 H 4.867093 5.426862 3.550982 4.937167 5.944076 11 12 13 14 15 11 O 0.000000 12 S 1.684112 0.000000 13 O 2.665151 1.457141 0.000000 14 C 1.441099 2.736261 3.642635 0.000000 15 H 2.061549 3.143248 4.313878 1.107004 0.000000 16 H 2.006511 3.579238 4.341666 1.107659 1.805180 17 C 2.674930 1.852687 2.645815 2.797302 2.864974 18 H 3.659505 2.456268 2.902776 3.895532 3.932472 19 H 2.895842 2.453180 3.575445 2.807356 2.440162 16 17 18 19 16 H 0.000000 17 C 3.888506 0.000000 18 H 4.980517 1.102272 0.000000 19 H 3.898267 1.102067 1.766062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414158 0.8483532 0.7013495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3139697515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000557 -0.000123 -0.000089 Rot= 1.000000 0.000152 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732408803779E-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=7.48D-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 0.001394203 0.000163314 0.001380245 2 6 0.000559956 -0.000271357 -0.000192146 3 6 0.000006913 -0.000662830 -0.001185492 4 6 -0.000370269 -0.000789950 -0.001728593 5 6 0.000184455 -0.000536557 -0.000640586 6 6 0.001263859 0.000173703 0.001308463 7 1 0.000161922 0.000064859 0.000235655 8 1 0.000047397 -0.000024177 -0.000020358 9 1 -0.000001740 -0.000058890 -0.000089107 10 1 0.000143443 0.000054842 0.000243776 11 8 -0.002116002 0.000259597 0.001512292 12 16 -0.002000993 -0.000216197 0.002669714 13 8 0.000236866 0.003011135 -0.000889673 14 6 -0.000104503 -0.000344879 -0.001763177 15 1 0.000157576 0.000088061 -0.000199965 16 1 -0.000038712 -0.000138687 -0.000257825 17 6 0.000320160 -0.000626030 -0.000335296 18 1 0.000038027 -0.000060112 -0.000050189 19 1 0.000117441 -0.000085844 0.000002261 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011135 RMS 0.000899392 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 = 0.008213224 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 6.63629 # 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 2.648245 -1.126989 -0.140584 2 6 0 1.477129 -1.400899 0.568683 3 6 0 0.514019 -0.395907 0.734215 4 6 0 0.747510 0.890480 0.203991 5 6 0 1.943272 1.168477 -0.466610 6 6 0 2.885857 0.154745 -0.651310 7 1 0 3.378440 -1.918783 -0.304601 8 1 0 1.297968 -2.399622 0.961787 9 1 0 2.125796 2.163145 -0.870466 10 1 0 3.800782 0.357589 -1.204917 11 8 0 -1.571013 1.318074 -0.312506 12 16 0 -2.009267 -0.287917 -0.059152 13 8 0 -1.668159 -1.204296 -1.139781 14 6 0 -0.373155 1.881684 0.255517 15 1 0 -0.617808 2.196271 1.288543 16 1 0 -0.199682 2.781034 -0.367691 17 6 0 -0.825112 -0.674465 1.310517 18 1 0 -0.952400 -1.721632 1.630571 19 1 0 -1.056427 -0.049112 2.188168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396280 0.000000 3 C 2.419644 1.401781 0.000000 4 C 2.793154 2.432234 1.410832 0.000000 5 C 2.423313 2.809059 2.435578 1.398869 0.000000 6 C 1.400051 2.427534 2.801519 2.417721 1.396507 7 H 1.089506 2.155415 3.406347 3.882321 3.408391 8 H 2.158254 1.088153 2.163617 3.420823 3.897186 9 H 3.410376 3.897990 3.423678 2.161899 1.088935 10 H 2.159888 3.411348 3.889833 3.404625 2.157077 11 O 4.879552 4.178573 2.894946 2.413535 3.520841 12 S 4.733190 3.713201 2.647275 3.009598 4.231981 13 O 4.431221 3.584737 2.987851 3.468323 4.373287 14 C 4.282274 3.781134 2.490713 1.497007 2.529024 15 H 4.873763 4.224523 2.882308 2.178403 3.270482 16 H 4.840961 4.601853 3.437516 2.190476 2.683724 17 C 3.791396 2.525538 1.484248 2.479232 3.770751 18 H 4.056505 2.670784 2.170573 3.427528 4.597370 19 H 4.506606 3.296812 2.168075 2.841474 4.186712 6 7 8 9 10 6 C 0.000000 7 H 2.159251 0.000000 8 H 3.412955 2.482601 0.000000 9 H 2.158562 4.307140 4.986110 0.000000 10 H 1.088446 2.484112 4.308235 2.485451 0.000000 11 O 4.618637 5.913915 4.865813 3.832996 5.529476 12 S 4.950640 5.634479 4.054555 4.874903 5.957023 13 O 4.777515 5.164899 3.826657 5.079988 5.687973 14 C 3.798132 5.369521 4.649844 2.755325 4.677337 15 H 4.495167 5.953300 4.989910 3.491387 5.396484 16 H 4.061820 5.907217 5.554247 2.458133 4.751604 17 C 4.278743 4.671915 2.757762 4.638596 5.365766 18 H 4.843551 4.747624 2.443583 5.551754 5.912350 19 H 4.862694 5.420112 3.545714 4.937192 5.938932 11 12 13 14 15 11 O 0.000000 12 S 1.683883 0.000000 13 O 2.656345 1.457348 0.000000 14 C 1.440545 2.735516 3.625902 0.000000 15 H 2.059900 3.150180 4.308579 1.107232 0.000000 16 H 2.005952 3.576067 4.316873 1.107841 1.805516 17 C 2.675964 1.851387 2.644884 2.801997 2.878295 18 H 3.660334 2.455131 2.907714 3.900024 3.947012 19 H 2.896095 2.452627 3.575460 2.816021 2.458344 16 17 18 19 16 H 0.000000 17 C 3.892045 0.000000 18 H 4.983336 1.102360 0.000000 19 H 3.908472 1.102200 1.766087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8494014 0.8454950 0.6993826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2647050688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736954292792E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-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 0.001276641 0.000168553 0.001311012 2 6 0.000560232 -0.000193898 -0.000074550 3 6 0.000044656 -0.000564602 -0.001048907 4 6 -0.000291771 -0.000692805 -0.001560895 5 6 0.000198020 -0.000494632 -0.000619777 6 6 0.001127842 0.000153563 0.001154970 7 1 0.000144282 0.000063286 0.000221944 8 1 0.000049028 -0.000015319 -0.000003271 9 1 0.000001217 -0.000056332 -0.000087009 10 1 0.000123816 0.000047255 0.000214040 11 8 -0.001899444 0.000256853 0.001663719 12 16 -0.001738122 -0.000245770 0.002153503 13 8 -0.000088052 0.002603459 -0.000879233 14 6 -0.000057756 -0.000290916 -0.001586409 15 1 0.000155686 0.000083531 -0.000196638 16 1 -0.000041780 -0.000137847 -0.000234903 17 6 0.000300379 -0.000558887 -0.000372705 18 1 0.000036064 -0.000052733 -0.000047621 19 1 0.000099062 -0.000072759 -0.000007271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603459 RMS 0.000801731 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 = 0.009828513 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.90194 # 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 2.657604 -1.125642 -0.130975 2 6 0 1.481240 -1.402261 0.568634 3 6 0 0.514348 -0.399739 0.726753 4 6 0 0.745460 0.885511 0.192792 5 6 0 1.944558 1.165208 -0.471184 6 6 0 2.894099 0.155603 -0.643129 7 1 0 3.392730 -1.914694 -0.285785 8 1 0 1.302434 -2.400843 0.962257 9 1 0 2.125751 2.158840 -0.878261 10 1 0 3.813524 0.361399 -1.188114 11 8 0 -1.581601 1.319295 -0.303005 12 16 0 -2.013947 -0.288488 -0.053501 13 8 0 -1.669301 -1.190787 -1.145014 14 6 0 -0.373053 1.879582 0.244066 15 1 0 -0.604552 2.205478 1.276867 16 1 0 -0.201748 2.772043 -0.389855 17 6 0 -0.822908 -0.678589 1.307548 18 1 0 -0.949171 -1.726334 1.626356 19 1 0 -1.048458 -0.054838 2.188036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396354 0.000000 3 C 2.419954 1.401760 0.000000 4 C 2.793896 2.432392 1.410813 0.000000 5 C 2.423256 2.808520 2.435080 1.398904 0.000000 6 C 1.399935 2.427237 2.801464 2.418302 1.396602 7 H 1.089486 2.155554 3.406670 3.883068 3.408426 8 H 2.158189 1.088153 2.163552 3.420880 3.896639 9 H 3.410150 3.897479 3.423305 2.161880 1.088966 10 H 2.159858 3.411190 3.889809 3.405087 2.157112 11 O 4.896751 4.188987 2.899738 2.418511 3.533529 12 S 4.746600 3.720735 2.648292 3.008864 4.237624 13 O 4.444618 3.592662 2.982883 3.454245 4.366319 14 C 4.284496 3.783416 2.493144 1.497290 2.528485 15 H 4.870322 4.227044 2.888204 2.177169 3.261259 16 H 4.840956 4.601735 3.437995 2.189905 2.682380 17 C 3.792514 2.525626 1.484363 2.479691 3.771253 18 H 4.056830 2.670336 2.170490 3.427625 4.597212 19 H 4.501036 3.292018 2.167179 2.843131 4.185464 6 7 8 9 10 6 C 0.000000 7 H 2.159271 0.000000 8 H 3.412635 2.482597 0.000000 9 H 2.158381 4.306964 4.985586 0.000000 10 H 1.088441 2.484324 4.308092 2.485032 0.000000 11 O 4.636999 5.933207 4.874215 3.844504 5.550528 12 S 4.963245 5.650722 4.061058 4.879215 5.972363 13 O 4.784274 5.185217 3.838755 5.068883 5.698466 14 C 3.799145 5.372001 4.652428 2.753475 4.677975 15 H 4.486529 5.949451 4.995375 3.478693 5.384808 16 H 4.061303 5.907335 5.554235 2.455974 4.750877 17 C 4.279855 4.673143 2.757256 4.639327 5.367160 18 H 4.843860 4.748038 2.442481 5.551831 5.912964 19 H 4.858347 5.413225 3.540193 4.937423 5.933845 11 12 13 14 15 11 O 0.000000 12 S 1.683492 0.000000 13 O 2.648997 1.457505 0.000000 14 C 1.440067 2.735252 3.610673 0.000000 15 H 2.058139 3.158503 4.305091 1.107464 0.000000 16 H 2.005496 3.572682 4.292784 1.108012 1.805882 17 C 2.676012 1.850192 2.644577 2.806707 2.892485 18 H 3.660363 2.454194 2.913055 3.904518 3.962329 19 H 2.894437 2.451785 3.575618 2.824388 2.477158 16 17 18 19 16 H 0.000000 17 C 3.895367 0.000000 18 H 4.985895 1.102429 0.000000 19 H 3.918379 1.102360 1.766137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571081 0.8424956 0.6973110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2023154124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000187 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741062623701E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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=3.80D-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 0.001167287 0.000175363 0.001238887 2 6 0.000555503 -0.000128496 0.000024755 3 6 0.000071575 -0.000485963 -0.000927122 4 6 -0.000231059 -0.000611032 -0.001401782 5 6 0.000199712 -0.000454840 -0.000592926 6 6 0.000997992 0.000137659 0.001010183 7 1 0.000128362 0.000062435 0.000208214 8 1 0.000050304 -0.000007712 0.000011167 9 1 0.000002788 -0.000053511 -0.000083694 10 1 0.000106262 0.000041000 0.000185611 11 8 -0.001677743 0.000254320 0.001738594 12 16 -0.001519151 -0.000238061 0.001732252 13 8 -0.000327729 0.002247269 -0.000844059 14 6 -0.000024131 -0.000245148 -0.001428421 15 1 0.000150676 0.000077830 -0.000194129 16 1 -0.000043999 -0.000136789 -0.000212193 17 6 0.000276377 -0.000519274 -0.000403098 18 1 0.000033707 -0.000048801 -0.000048915 19 1 0.000083267 -0.000066248 -0.000013323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247269 RMS 0.000718191 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 = 0.011664978 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.16763 # 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 2.667042 -1.124098 -0.120980 2 6 0 1.485739 -1.403279 0.569319 3 6 0 0.514877 -0.403371 0.719492 4 6 0 0.743668 0.880657 0.181711 5 6 0 1.945940 1.161919 -0.475988 6 6 0 2.902158 0.156441 -0.635269 7 1 0 3.407055 -1.910343 -0.266365 8 1 0 1.307513 -2.401529 0.964051 9 1 0 2.125774 2.154415 -0.886505 10 1 0 3.825720 0.365007 -1.172133 11 8 0 -1.591973 1.320592 -0.292290 12 16 0 -2.018477 -0.289072 -0.048463 13 8 0 -1.671844 -1.177918 -1.150490 14 6 0 -0.372650 1.877593 0.232685 15 1 0 -0.590497 2.215290 1.264914 16 1 0 -0.203984 2.762690 -0.412452 17 6 0 -0.820691 -0.682880 1.304073 18 1 0 -0.945851 -1.731241 1.621490 19 1 0 -1.041054 -0.060813 2.187285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.420260 1.401764 0.000000 4 C 2.794644 2.432545 1.410774 0.000000 5 C 2.423199 2.807969 2.434594 1.398976 0.000000 6 C 1.399840 2.426932 2.801406 2.418889 1.396677 7 H 1.089466 2.155675 3.406989 3.883823 3.408458 8 H 2.158110 1.088155 2.163496 3.420924 3.896082 9 H 3.409934 3.896954 3.422935 2.161888 1.088996 10 H 2.159836 3.411011 3.889773 3.405559 2.157141 11 O 4.913763 4.199304 2.904233 2.423518 3.546231 12 S 4.759897 3.728625 2.649661 3.008437 4.243201 13 O 4.459677 3.602619 2.979682 3.441975 4.360981 14 C 4.286602 3.785638 2.495493 1.497547 2.527898 15 H 4.866598 4.229498 2.894257 2.175907 3.251745 16 H 4.840958 4.601558 3.438314 2.189320 2.681172 17 C 3.793380 2.525561 1.484453 2.480235 3.771757 18 H 4.056824 2.669692 2.170383 3.427747 4.596982 19 H 4.495401 3.287052 2.166259 2.844982 4.184522 6 7 8 9 10 6 C 0.000000 7 H 2.159306 0.000000 8 H 3.412319 2.482592 0.000000 9 H 2.158192 4.306798 4.985050 0.000000 10 H 1.088435 2.484534 4.307942 2.484629 0.000000 11 O 4.655115 5.952301 4.882581 3.856163 5.571236 12 S 4.975487 5.666780 4.068153 4.883416 5.987077 13 O 4.792438 5.207047 3.852931 5.059252 5.710017 14 C 3.800010 5.374354 4.654968 2.751606 4.678434 15 H 4.477521 5.945257 5.000798 3.465608 5.372683 16 H 4.060825 5.907468 5.554146 2.454078 4.750213 17 C 4.280784 4.674054 2.756560 4.640100 5.368315 18 H 4.843911 4.748038 2.441139 5.551868 5.913245 19 H 4.854165 5.406184 3.534263 4.938037 5.928954 11 12 13 14 15 11 O 0.000000 12 S 1.682966 0.000000 13 O 2.642998 1.457623 0.000000 14 C 1.439652 2.735366 3.596836 0.000000 15 H 2.056289 3.167951 4.303179 1.107697 0.000000 16 H 2.005143 3.569050 4.269391 1.108172 1.806266 17 C 2.675285 1.849089 2.644693 2.811519 2.907561 18 H 3.659742 2.453390 2.918408 3.909095 3.978508 19 H 2.891381 2.450720 3.575830 2.832780 2.496880 16 17 18 19 16 H 0.000000 17 C 3.898556 0.000000 18 H 4.988256 1.102488 0.000000 19 H 3.928293 1.102538 1.766215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645257 0.8393945 0.6951622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1287813226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744785549502E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001065704 0.000182624 0.001163610 2 6 0.000545441 -0.000075176 0.000104652 3 6 0.000090625 -0.000423989 -0.000816990 4 6 -0.000184704 -0.000542800 -0.001251743 5 6 0.000191998 -0.000417799 -0.000561951 6 6 0.000877034 0.000125622 0.000877282 7 1 0.000113964 0.000062001 0.000194316 8 1 0.000051014 -0.000001378 0.000022572 9 1 0.000003135 -0.000050644 -0.000079665 10 1 0.000090803 0.000035985 0.000159364 11 8 -0.001459113 0.000248565 0.001747810 12 16 -0.001335805 -0.000208260 0.001395110 13 8 -0.000496855 0.001943961 -0.000794299 14 6 -0.000002347 -0.000208602 -0.001286879 15 1 0.000142997 0.000071050 -0.000191616 16 1 -0.000045470 -0.000135313 -0.000189947 17 6 0.000250675 -0.000495469 -0.000423027 18 1 0.000031000 -0.000046776 -0.000051818 19 1 0.000069904 -0.000063600 -0.000016781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943961 RMS 0.000645751 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013675415 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.43334 # 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 2.676530 -1.122339 -0.110662 2 6 0 1.490610 -1.403972 0.570709 3 6 0 0.515580 -0.406856 0.712461 4 6 0 0.742093 0.875888 0.170819 5 6 0 1.947353 1.158614 -0.480983 6 6 0 2.909981 0.157283 -0.627773 7 1 0 3.421390 -1.905690 -0.246450 8 1 0 1.313206 -2.401712 0.967107 9 1 0 2.125770 2.149888 -0.895133 10 1 0 3.837305 0.368455 -1.157070 11 8 0 -1.601994 1.321943 -0.280628 12 16 0 -2.022880 -0.289607 -0.043960 13 8 0 -1.675621 -1.165629 -1.156127 14 6 0 -0.371994 1.875687 0.221383 15 1 0 -0.575867 2.225584 1.252650 16 1 0 -0.206368 2.752986 -0.435348 17 6 0 -0.818492 -0.687427 1.300121 18 1 0 -0.942487 -1.736508 1.615803 19 1 0 -1.034188 -0.067295 2.186079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420569 1.401792 0.000000 4 C 2.795387 2.432684 1.410715 0.000000 5 C 2.423135 2.807404 2.434128 1.399082 0.000000 6 C 1.399763 2.426621 2.801364 2.419480 1.396733 7 H 1.089446 2.155778 3.407308 3.884574 3.408481 8 H 2.158016 1.088158 2.163447 3.420951 3.895514 9 H 3.409722 3.896414 3.422574 2.161918 1.089026 10 H 2.159823 3.410820 3.889745 3.406041 2.157166 11 O 4.930433 4.209464 2.908451 2.428479 3.558747 12 S 4.773085 3.736876 2.651357 3.008253 4.248656 13 O 4.476169 3.614386 2.978039 3.431315 4.357048 14 C 4.288579 3.787807 2.497788 1.497779 2.527228 15 H 4.862643 4.231909 2.900483 2.174640 3.241998 16 H 4.840936 4.601324 3.438498 2.188724 2.680041 17 C 3.794026 2.525358 1.484524 2.480868 3.772280 18 H 4.056497 2.668851 2.170245 3.427886 4.596675 19 H 4.489718 3.281879 2.165325 2.847112 4.183977 6 7 8 9 10 6 C 0.000000 7 H 2.159352 0.000000 8 H 3.412007 2.482579 0.000000 9 H 2.157996 4.306638 4.984502 0.000000 10 H 1.088429 2.484743 4.307787 2.484244 0.000000 11 O 4.672779 5.971027 4.890893 3.867729 5.591356 12 S 4.987351 5.682675 4.075869 4.887425 6.001152 13 O 4.801771 5.230174 3.868993 5.050876 5.722392 14 C 3.800702 5.376563 4.657482 2.749658 4.678683 15 H 4.468221 5.940773 5.006196 3.452180 5.360202 16 H 4.060337 5.907585 5.553998 2.452345 4.749543 17 C 4.281568 4.674681 2.755686 4.640924 5.369276 18 H 4.843717 4.747634 2.439560 5.551853 5.913215 19 H 4.850224 5.398988 3.527840 4.939140 5.924354 11 12 13 14 15 11 O 0.000000 12 S 1.682335 0.000000 13 O 2.638169 1.457711 0.000000 14 C 1.439287 2.735750 3.584213 0.000000 15 H 2.054373 3.178243 4.302557 1.107928 0.000000 16 H 2.004892 3.565146 4.246619 1.108324 1.806660 17 C 2.673988 1.848070 2.645090 2.816485 2.923483 18 H 3.658623 2.452669 2.923523 3.913799 3.995556 19 H 2.887392 2.449491 3.576048 2.841428 2.517667 16 17 18 19 16 H 0.000000 17 C 3.901665 0.000000 18 H 4.990455 1.102543 0.000000 19 H 3.938420 1.102729 1.766322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716652 0.8362246 0.6929627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0461770666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748163346972E-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 0.000970762 0.000189151 0.001085692 2 6 0.000529817 -0.000032974 0.000165590 3 6 0.000103605 -0.000375088 -0.000717053 4 6 -0.000149522 -0.000485585 -0.001111530 5 6 0.000178073 -0.000383458 -0.000527986 6 6 0.000766175 0.000116676 0.000757834 7 1 0.000100830 0.000061710 0.000180262 8 1 0.000051002 0.000003765 0.000030973 9 1 0.000002626 -0.000047826 -0.000075150 10 1 0.000077295 0.000031988 0.000135784 11 8 -0.001249980 0.000238421 0.001704558 12 16 -0.001180005 -0.000168800 0.001129587 13 8 -0.000609290 0.001690064 -0.000737009 14 6 0.000009726 -0.000180448 -0.001159596 15 1 0.000133293 0.000063462 -0.000188577 16 1 -0.000046291 -0.000133255 -0.000168441 17 6 0.000225043 -0.000479320 -0.000431592 18 1 0.000028109 -0.000045532 -0.000054901 19 1 0.000058733 -0.000062950 -0.000018447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704558 RMS 0.000581843 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 = 0.015823847 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.69907 # 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 2.686043 -1.120350 -0.100079 2 6 0 1.495825 -1.404367 0.572756 3 6 0 0.516436 -0.410240 0.705680 4 6 0 0.740696 0.871173 0.160166 5 6 0 1.948744 1.155297 -0.486131 6 6 0 2.917542 0.158152 -0.620659 7 1 0 3.435712 -1.900705 -0.226147 8 1 0 1.319488 -2.401437 0.971325 9 1 0 2.125661 2.145275 -0.904089 10 1 0 3.848257 0.371793 -1.142956 11 8 0 -1.611563 1.323321 -0.268271 12 16 0 -2.027176 -0.290056 -0.039901 13 8 0 -1.680471 -1.153825 -1.161870 14 6 0 -0.371137 1.873823 0.210156 15 1 0 -0.560866 2.236243 1.240040 16 1 0 -0.208884 2.742936 -0.458435 17 6 0 -0.816328 -0.692288 1.295740 18 1 0 -0.939119 -1.742229 1.609217 19 1 0 -1.027818 -0.074454 2.184560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420888 1.401842 0.000000 4 C 2.796116 2.432803 1.410637 0.000000 5 C 2.423059 2.806823 2.433686 1.399217 0.000000 6 C 1.399701 2.426311 2.801349 2.420072 1.396769 7 H 1.089427 2.155866 3.407633 3.885313 3.408491 8 H 2.157907 1.088164 2.163406 3.420958 3.894932 9 H 3.409511 3.895859 3.422223 2.161967 1.089057 10 H 2.159821 3.410623 3.889738 3.406530 2.157184 11 O 4.946638 4.219416 2.912420 2.433335 3.570922 12 S 4.786172 3.745475 2.653356 3.008255 4.253952 13 O 4.493881 3.627749 2.977761 3.422053 4.354294 14 C 4.290415 3.789928 2.500054 1.497991 2.526449 15 H 4.858503 4.234299 2.906887 2.173386 3.232067 16 H 4.840868 4.601034 3.438571 2.188120 2.678941 17 C 3.794490 2.525038 1.484581 2.481584 3.772832 18 H 4.055888 2.667837 2.170073 3.428031 4.596292 19 H 4.483998 3.276485 2.164384 2.849565 4.183874 6 7 8 9 10 6 C 0.000000 7 H 2.159406 0.000000 8 H 3.411699 2.482555 0.000000 9 H 2.157792 4.306483 4.983942 0.000000 10 H 1.088424 2.484951 4.307629 2.483874 0.000000 11 O 4.689839 5.989249 4.899130 3.879009 5.610714 12 S 4.998841 5.698424 4.084198 4.891187 6.014606 13 O 4.812060 5.254402 3.886748 5.043526 5.735391 14 C 3.801209 5.378617 4.659982 2.747585 4.678706 15 H 4.458698 5.936050 5.011588 3.438458 5.347449 16 H 4.059799 5.907660 5.553801 2.450695 4.748819 17 C 4.282245 4.675068 2.754659 4.641800 5.370090 18 H 4.843308 4.746875 2.437779 5.551781 5.912911 19 H 4.846569 5.391642 3.520886 4.940787 5.920102 11 12 13 14 15 11 O 0.000000 12 S 1.681627 0.000000 13 O 2.634297 1.457777 0.000000 14 C 1.438959 2.736305 3.572599 0.000000 15 H 2.052411 3.189122 4.302935 1.108154 0.000000 16 H 2.004739 3.560954 4.224351 1.108467 1.807054 17 C 2.672303 1.847128 2.645677 2.821632 2.940179 18 H 3.657149 2.451993 2.928266 3.918649 4.013429 19 H 2.882865 2.448148 3.576253 2.850488 2.539583 16 17 18 19 16 H 0.000000 17 C 3.904725 0.000000 18 H 4.992508 1.102598 0.000000 19 H 3.948894 1.102927 1.766455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785512 0.8330122 0.6907356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9564859498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000213 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751227350718E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-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 0.000881336 0.000193944 0.001005866 2 6 0.000508586 -0.000000413 0.000209003 3 6 0.000111777 -0.000335806 -0.000626548 4 6 -0.000122674 -0.000436687 -0.000981744 5 6 0.000160962 -0.000351450 -0.000491674 6 6 0.000665812 0.000109805 0.000652228 7 1 0.000088713 0.000061324 0.000166125 8 1 0.000050181 0.000007848 0.000036621 9 1 0.000001671 -0.000045081 -0.000070250 10 1 0.000065539 0.000028755 0.000115044 11 8 -0.001055088 0.000224220 0.001622630 12 16 -0.001045067 -0.000128402 0.000922518 13 8 -0.000677066 0.001478982 -0.000676504 14 6 0.000014402 -0.000158989 -0.001044698 15 1 0.000122259 0.000055397 -0.000184806 16 1 -0.000046580 -0.000130577 -0.000147908 17 6 0.000200560 -0.000465464 -0.000429561 18 1 0.000025213 -0.000044321 -0.000057368 19 1 0.000049464 -0.000063086 -0.000018975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622630 RMS 0.000524489 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 = 0.018100752 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.96482 # 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 2.695558 -1.118126 -0.089286 2 6 0 1.501350 -1.404492 0.575401 3 6 0 0.517426 -0.413563 0.699160 4 6 0 0.739443 0.866486 0.149785 5 6 0 1.950078 1.151970 -0.491397 6 6 0 2.924831 0.159066 -0.613918 7 1 0 3.449999 -1.895373 -0.205552 8 1 0 1.326315 -2.400752 0.976583 9 1 0 2.125393 2.140584 -0.913318 10 1 0 3.858585 0.375064 -1.129771 11 8 0 -1.620616 1.324695 -0.255437 12 16 0 -2.031383 -0.290400 -0.036199 13 8 0 -1.686251 -1.142397 -1.167680 14 6 0 -0.370128 1.871964 0.198989 15 1 0 -0.545668 2.247166 1.227048 16 1 0 -0.211527 2.732540 -0.481640 17 6 0 -0.814207 -0.697492 1.290985 18 1 0 -0.935772 -1.748454 1.601714 19 1 0 -1.021892 -0.082385 2.182838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421222 1.401914 0.000000 4 C 2.796824 2.432898 1.410542 0.000000 5 C 2.422967 2.806227 2.433271 1.399375 0.000000 6 C 1.399652 2.426003 2.801370 2.420662 1.396786 7 H 1.089409 2.155942 3.407968 3.886032 3.408485 8 H 2.157784 1.088171 2.163373 3.420944 3.894339 9 H 3.409298 3.895290 3.421887 2.162029 1.089088 10 H 2.159828 3.410424 3.889764 3.407023 2.157198 11 O 4.962292 4.229117 2.916165 2.438040 3.582648 12 S 4.799159 3.754392 2.655627 3.008398 4.259069 13 O 4.512624 3.642503 2.978672 3.413989 4.352513 14 C 4.292106 3.792003 2.502310 1.498184 2.525546 15 H 4.854223 4.236690 2.913471 2.172162 3.221996 16 H 4.840735 4.600687 3.438549 2.187510 2.677841 17 C 3.794804 2.524622 1.484628 2.482377 3.773416 18 H 4.055041 2.666682 2.169868 3.428171 4.595836 19 H 4.478253 3.270867 2.163442 2.852361 4.184229 6 7 8 9 10 6 C 0.000000 7 H 2.159464 0.000000 8 H 3.411395 2.482516 0.000000 9 H 2.157581 4.306328 4.983371 0.000000 10 H 1.088419 2.485158 4.307467 2.483519 0.000000 11 O 4.706197 6.006868 4.907263 3.889868 5.629201 12 S 5.009974 5.714033 4.093098 4.894672 6.027476 13 O 4.823125 5.279558 3.906005 5.036993 5.748855 14 C 3.801525 5.380507 4.662475 2.745362 4.678496 15 H 4.449009 5.931132 5.016991 3.424485 5.334492 16 H 4.059188 5.907671 5.553562 2.449072 4.748008 17 C 4.282844 4.675254 2.753503 4.642723 5.370794 18 H 4.842718 4.745818 2.435840 5.551643 5.912377 19 H 4.843219 5.384157 3.513396 4.942993 5.916223 11 12 13 14 15 11 O 0.000000 12 S 1.680871 0.000000 13 O 2.631166 1.457828 0.000000 14 C 1.438654 2.736951 3.561788 0.000000 15 H 2.050422 3.200373 4.304044 1.108376 0.000000 16 H 2.004676 3.556467 4.202451 1.108603 1.807444 17 C 2.670385 1.846255 2.646400 2.826971 2.957569 18 H 3.655444 2.451336 2.932587 3.923649 4.032064 19 H 2.878112 2.446727 3.576447 2.860058 2.562642 16 17 18 19 16 H 0.000000 17 C 3.907754 0.000000 18 H 4.994417 1.102657 0.000000 19 H 3.959790 1.103128 1.766610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852145 0.8297785 0.6884995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8614772014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000569 -0.000117 -0.000171 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754002469062E-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 0.000796421 0.000196128 0.000925014 2 6 0.000482186 0.000024038 0.000236763 3 6 0.000115994 -0.000303051 -0.000545020 4 6 -0.000101939 -0.000393808 -0.000862573 5 6 0.000143270 -0.000321391 -0.000453508 6 6 0.000575781 0.000104238 0.000560023 7 1 0.000077425 0.000060652 0.000152000 8 1 0.000048537 0.000011007 0.000039859 9 1 0.000000620 -0.000042393 -0.000065014 10 1 0.000055338 0.000026056 0.000097106 11 8 -0.000877515 0.000207096 0.001515003 12 16 -0.000925946 -0.000092287 0.000761291 13 8 -0.000710042 0.001302777 -0.000615118 14 6 0.000013793 -0.000142320 -0.000940679 15 1 0.000110531 0.000047172 -0.000180352 16 1 -0.000046467 -0.000127369 -0.000128507 17 6 0.000177782 -0.000450593 -0.000418575 18 1 0.000022441 -0.000042697 -0.000058850 19 1 0.000041790 -0.000063255 -0.000018864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515003 RMS 0.000472270 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 = 0.020535611 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 8.23058 # 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 2.705052 -1.115671 -0.078334 2 6 0 1.507142 -1.404377 0.578573 3 6 0 0.518534 -0.416853 0.692900 4 6 0 0.738309 0.861810 0.139690 5 6 0 1.951336 1.148636 -0.496744 6 6 0 2.931851 0.160038 -0.607528 7 1 0 3.464221 -1.889692 -0.184758 8 1 0 1.333625 -2.399702 0.982747 9 1 0 2.124946 2.135829 -0.922760 10 1 0 3.868322 0.378303 -1.117457 11 8 0 -1.629120 1.326039 -0.242303 12 16 0 -2.035513 -0.290637 -0.032773 13 8 0 -1.692831 -1.131241 -1.173532 14 6 0 -0.369012 1.870081 0.187856 15 1 0 -0.530406 2.258284 1.213637 16 1 0 -0.214298 2.721788 -0.504929 17 6 0 -0.812133 -0.703049 1.285907 18 1 0 -0.932461 -1.755196 1.593318 19 1 0 -1.016357 -0.091131 2.180999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421572 1.402006 0.000000 4 C 2.797507 2.432967 1.410433 0.000000 5 C 2.422858 2.805618 2.432885 1.399554 0.000000 6 C 1.399613 2.425701 2.801430 2.421248 1.396785 7 H 1.089391 2.156006 3.408315 3.886724 3.408459 8 H 2.157647 1.088180 2.163348 3.420907 3.893734 9 H 3.409081 3.894707 3.421564 2.162102 1.089119 10 H 2.159846 3.410226 3.889826 3.407518 2.157205 11 O 4.977337 4.238532 2.919708 2.442570 3.593867 12 S 4.812039 3.763585 2.658137 3.008649 4.264006 13 O 4.532227 3.658456 2.980614 3.406941 4.351533 14 C 4.293651 3.794033 2.504570 1.498363 2.524514 15 H 4.849840 4.239103 2.920239 2.170977 3.211816 16 H 4.840525 4.600279 3.438444 2.186895 2.676723 17 C 3.794997 2.524128 1.484668 2.483237 3.774035 18 H 4.054000 2.665416 2.169632 3.428298 4.595311 19 H 4.472488 3.265032 2.162504 2.855502 4.185036 6 7 8 9 10 6 C 0.000000 7 H 2.159525 0.000000 8 H 3.411095 2.482462 0.000000 9 H 2.157364 4.306173 4.982789 0.000000 10 H 1.088415 2.485363 4.307303 2.483177 0.000000 11 O 4.721801 6.023816 4.915257 3.900230 5.646767 12 S 5.020773 5.729499 4.102503 4.897880 6.039809 13 O 4.834816 5.305479 3.926572 5.031109 5.762664 14 C 3.801654 5.382231 4.664962 2.742975 4.678060 15 H 4.439200 5.926066 5.022425 3.410290 5.321385 16 H 4.058490 5.907602 5.553279 2.447446 4.747094 17 C 4.283390 4.675273 2.752238 4.643691 5.371419 18 H 4.841978 4.744518 2.433789 5.551437 5.911653 19 H 4.840177 5.376542 3.505384 4.945751 5.912721 11 12 13 14 15 11 O 0.000000 12 S 1.680088 0.000000 13 O 2.628587 1.457867 0.000000 14 C 1.438365 2.737628 3.551593 0.000000 15 H 2.048418 3.211835 4.305658 1.108592 0.000000 16 H 2.004697 3.551684 4.180780 1.108734 1.807824 17 C 2.668349 1.845443 2.647228 2.832502 2.975581 18 H 3.653607 2.450680 2.936485 3.928795 4.051398 19 H 2.873368 2.445255 3.576636 2.870196 2.586830 16 17 18 19 16 H 0.000000 17 C 3.910755 0.000000 18 H 4.996176 1.102721 0.000000 19 H 3.971148 1.103332 1.766782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916864 0.8265405 0.6862688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7626570220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756509244295E-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=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000715540 0.000195375 0.000843837 2 6 0.000450969 0.000041879 0.000251024 3 6 0.000117010 -0.000274764 -0.000472038 4 6 -0.000085439 -0.000354958 -0.000754063 5 6 0.000126522 -0.000292818 -0.000413827 6 6 0.000495714 0.000099075 0.000480374 7 1 0.000066840 0.000059555 0.000137992 8 1 0.000046114 0.000013363 0.000041061 9 1 -0.000000276 -0.000039727 -0.000059490 10 1 0.000046513 0.000023714 0.000081801 11 8 -0.000718742 0.000188474 0.001392890 12 16 -0.000819062 -0.000062898 0.000634816 13 8 -0.000716007 0.001153561 -0.000554011 14 6 0.000009591 -0.000128698 -0.000846379 15 1 0.000098636 0.000039037 -0.000175444 16 1 -0.000046089 -0.000123819 -0.000110303 17 6 0.000156874 -0.000432886 -0.000400544 18 1 0.000019871 -0.000040446 -0.000059235 19 1 0.000035425 -0.000063018 -0.000018461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392890 RMS 0.000424217 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 = 0.023196393 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 8.49636 # 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 2.714500 -1.112994 -0.067271 2 6 0 1.513154 -1.404049 0.582200 3 6 0 0.519743 -0.420127 0.686893 4 6 0 0.737274 0.857134 0.129884 5 6 0 1.952515 1.145302 -0.502131 6 6 0 2.938615 0.161076 -0.601453 7 1 0 3.478342 -1.883677 -0.163854 8 1 0 1.341341 -2.398332 0.989678 9 1 0 2.124323 2.131024 -0.932347 10 1 0 3.877516 0.381536 -1.105933 11 8 0 -1.637068 1.327329 -0.228998 12 16 0 -2.039575 -0.290772 -0.029555 13 8 0 -1.700095 -1.120273 -1.179403 14 6 0 -0.367822 1.868152 0.176723 15 1 0 -0.515174 2.269559 1.199760 16 1 0 -0.217206 2.710663 -0.528304 17 6 0 -0.810105 -0.708950 1.280553 18 1 0 -0.929190 -1.762440 1.584077 19 1 0 -1.011163 -0.100694 2.179102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421939 1.402116 0.000000 4 C 2.798160 2.433008 1.410310 0.000000 5 C 2.422732 2.804996 2.432526 1.399748 0.000000 6 C 1.399584 2.425405 2.801531 2.421828 1.396767 7 H 1.089373 2.156062 3.408674 3.887387 3.408415 8 H 2.157499 1.088190 2.163330 3.420849 3.893119 9 H 3.408859 3.894113 3.421255 2.162182 1.089151 10 H 2.159872 3.410031 3.889927 3.408014 2.157208 11 O 4.991741 4.247630 2.923062 2.446912 3.604558 12 S 4.824801 3.772998 2.660853 3.008987 4.268773 13 O 4.552531 3.675424 2.983446 3.400756 4.351217 14 C 4.295053 3.796021 2.506843 1.498529 2.523355 15 H 4.845393 4.241567 2.927199 2.169840 3.201543 16 H 4.840228 4.599806 3.438262 2.186278 2.675580 17 C 3.795092 2.523567 1.484704 2.484158 3.774690 18 H 4.052802 2.664066 2.169366 3.428403 4.594720 19 H 4.466711 3.258989 2.161573 2.858979 4.186276 6 7 8 9 10 6 C 0.000000 7 H 2.159586 0.000000 8 H 3.410800 2.482394 0.000000 9 H 2.157140 4.306015 4.982199 0.000000 10 H 1.088411 2.485567 4.307138 2.482847 0.000000 11 O 4.736638 6.040051 4.923072 3.910075 5.663407 12 S 5.031263 5.744805 4.112328 4.900834 6.051657 13 O 4.847010 5.332010 3.948251 5.025747 5.776727 14 C 3.801604 5.383789 4.667442 2.740424 4.677407 15 H 4.429303 5.920894 5.027921 3.395883 5.308162 16 H 4.057702 5.907440 5.552942 2.445810 4.746076 17 C 4.283899 4.675154 2.750880 4.644700 5.371989 18 H 4.841113 4.743026 2.431662 5.551161 5.910771 19 H 4.837433 5.368810 3.496877 4.949035 5.909584 11 12 13 14 15 11 O 0.000000 12 S 1.679298 0.000000 13 O 2.626404 1.457899 0.000000 14 C 1.438083 2.738295 3.541851 0.000000 15 H 2.046409 3.223400 4.307599 1.108803 0.000000 16 H 2.004795 3.546603 4.159202 1.108862 1.808193 17 C 2.666279 1.844683 2.648142 2.838223 2.994165 18 H 3.651712 2.450014 2.939982 3.934078 4.071378 19 H 2.868789 2.443753 3.576832 2.880930 2.612128 16 17 18 19 16 H 0.000000 17 C 3.913725 0.000000 18 H 4.997772 1.102791 0.000000 19 H 3.982982 1.103535 1.766967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979964 0.8233124 0.6840536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6612767982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000221 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758765330703E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-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 0.000638240 0.000191357 0.000763238 2 6 0.000415891 0.000054260 0.000253800 3 6 0.000115267 -0.000249194 -0.000407186 4 6 -0.000072063 -0.000318930 -0.000655812 5 6 0.000111888 -0.000265482 -0.000373137 6 6 0.000424887 0.000094062 0.000412095 7 1 0.000056891 0.000057950 0.000124209 8 1 0.000043001 0.000015012 0.000040589 9 1 -0.000000872 -0.000037046 -0.000053733 10 1 0.000038897 0.000021608 0.000068891 11 8 -0.000578910 0.000169678 0.001265230 12 16 -0.000721968 -0.000040801 0.000534009 13 8 -0.000701015 0.001024499 -0.000493764 14 6 0.000003046 -0.000116721 -0.000760902 15 1 0.000086965 0.000031155 -0.000170420 16 1 -0.000045586 -0.000120184 -0.000093268 17 6 0.000137792 -0.000411564 -0.000377290 18 1 0.000017530 -0.000037510 -0.000058557 19 1 0.000030119 -0.000062149 -0.000017993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265230 RMS 0.000379685 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 = 0.026205464 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 8.76214 # 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 2.723875 -1.110113 -0.056142 2 6 0 1.519334 -1.403531 0.586203 3 6 0 0.521036 -0.423393 0.681123 4 6 0 0.736324 0.852458 0.120363 5 6 0 1.953627 1.141978 -0.507514 6 6 0 2.945144 0.162187 -0.595649 7 1 0 3.492320 -1.877352 -0.142924 8 1 0 1.349377 -2.396683 0.997233 9 1 0 2.123553 2.126187 -0.942002 10 1 0 3.886225 0.384782 -1.095097 11 8 0 -1.644470 1.328550 -0.215602 12 16 0 -2.043572 -0.290819 -0.026490 13 8 0 -1.707933 -1.109426 -1.185272 14 6 0 -0.366589 1.866163 0.165545 15 1 0 -0.500033 2.280993 1.185356 16 1 0 -0.220266 2.699135 -0.551811 17 6 0 -0.808121 -0.715176 1.274966 18 1 0 -0.925960 -1.770153 1.574053 19 1 0 -1.006267 -0.111045 2.177186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422323 1.402241 0.000000 4 C 2.798785 2.433023 1.410176 0.000000 5 C 2.422588 2.804362 2.432193 1.399956 0.000000 6 C 1.399562 2.425115 2.801669 2.422402 1.396733 7 H 1.089355 2.156109 3.409044 3.888020 3.408351 8 H 2.157338 1.088201 2.163319 3.420768 3.892494 9 H 3.408631 3.893507 3.420957 2.162269 1.089184 10 H 2.159906 3.409840 3.890065 3.408510 2.157205 11 O 5.005492 4.256385 2.926232 2.451065 3.614737 12 S 4.837425 3.782568 2.663739 3.009398 4.273394 13 O 4.573386 3.693220 2.987034 3.395301 4.351459 14 C 4.296317 3.797968 2.509136 1.498685 2.522074 15 H 4.840920 4.244119 2.934371 2.168755 3.191177 16 H 4.839837 4.599255 3.437998 2.185657 2.674418 17 C 3.795105 2.522949 1.484738 2.485135 3.775382 18 H 4.051479 2.662652 2.169074 3.428483 4.594067 19 H 4.460925 3.252754 2.160653 2.862776 4.187918 6 7 8 9 10 6 C 0.000000 7 H 2.159648 0.000000 8 H 3.410507 2.482311 0.000000 9 H 2.156911 4.305853 4.981599 0.000000 10 H 1.088407 2.485769 4.306971 2.482526 0.000000 11 O 4.750726 6.055552 4.930665 3.919424 5.679154 12 S 5.041473 5.759926 4.122472 4.903571 6.063073 13 O 4.859607 5.358996 3.970832 5.020822 5.790975 14 C 3.801385 5.385187 4.669915 2.737715 4.676552 15 H 4.419340 5.915661 5.033524 3.381245 5.294841 16 H 4.056827 5.907175 5.552538 2.444179 4.744961 17 C 4.284386 4.674918 2.749436 4.645751 5.372522 18 H 4.840143 4.741381 2.429489 5.550813 5.909757 19 H 4.834968 5.360974 3.487906 4.952809 5.906789 11 12 13 14 15 11 O 0.000000 12 S 1.678512 0.000000 13 O 2.624503 1.457926 0.000000 14 C 1.437804 2.738927 3.532427 0.000000 15 H 2.044399 3.235011 4.309738 1.109010 0.000000 16 H 2.004968 3.541218 4.137579 1.108987 1.808552 17 C 2.664224 1.843965 2.649126 2.844130 3.013300 18 H 3.649806 2.449332 2.943113 3.939491 4.091978 19 H 2.864467 2.442235 3.577041 2.892272 2.638531 16 17 18 19 16 H 0.000000 17 C 3.916657 0.000000 18 H 4.999183 1.102867 0.000000 19 H 3.995289 1.103738 1.767161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041704 0.8201068 0.6818608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5583777390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760786490392E-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=8.42D-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 0.000564442 0.000184155 0.000683976 2 6 0.000377818 0.000062163 0.000247121 3 6 0.000111214 -0.000225389 -0.000349930 4 6 -0.000060981 -0.000284838 -0.000567328 5 6 0.000099705 -0.000239180 -0.000331934 6 6 0.000362528 0.000088942 0.000353930 7 1 0.000047560 0.000055799 0.000110764 8 1 0.000039324 0.000016031 0.000038781 9 1 -0.000001110 -0.000034315 -0.000047827 10 1 0.000032335 0.000019667 0.000058107 11 8 -0.000457104 0.000151792 0.001138580 12 16 -0.000633036 -0.000025472 0.000451907 13 8 -0.000669824 0.000910272 -0.000434785 14 6 -0.000005026 -0.000105386 -0.000683528 15 1 0.000075773 0.000023582 -0.000165674 16 1 -0.000045092 -0.000116758 -0.000077283 17 6 0.000120386 -0.000386567 -0.000350377 18 1 0.000015416 -0.000033936 -0.000056917 19 1 0.000025671 -0.000060563 -0.000017584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138580 RMS 0.000338247 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 = 0.029743236 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 9.02793 # 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 2.733147 -1.107049 -0.044995 2 6 0 1.525624 -1.402850 0.590502 3 6 0 0.522393 -0.426650 0.675568 4 6 0 0.735449 0.847786 0.111115 5 6 0 1.954690 1.138675 -0.512848 6 6 0 2.951461 0.163372 -0.590064 7 1 0 3.506106 -1.870758 -0.122056 8 1 0 1.357634 -2.394797 1.005264 9 1 0 2.122684 2.121342 -0.951636 10 1 0 3.894510 0.388057 -1.084836 11 8 0 -1.651354 1.329690 -0.202155 12 16 0 -2.047508 -0.290793 -0.023536 13 8 0 -1.716244 -1.098656 -1.191113 14 6 0 -0.365336 1.864110 0.154265 15 1 0 -0.485012 2.292625 1.170340 16 1 0 -0.223505 2.687155 -0.575534 17 6 0 -0.806182 -0.721698 1.269181 18 1 0 -0.922766 -1.778292 1.563316 19 1 0 -1.001631 -0.122136 2.175275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396232 0.000000 3 C 2.422723 1.402382 0.000000 4 C 2.799383 2.433012 1.410031 0.000000 5 C 2.422428 2.803716 2.431882 1.400177 0.000000 6 C 1.399547 2.424829 2.801842 2.422970 1.396685 7 H 1.089337 2.156151 3.409427 3.888623 3.408268 8 H 2.157168 1.088213 2.163315 3.420667 3.891859 9 H 3.408398 3.892891 3.420670 2.162361 1.089216 10 H 2.159948 3.409652 3.890237 3.409005 2.157197 11 O 5.018590 4.264771 2.929216 2.455035 3.624441 12 S 4.849886 3.792228 2.666758 3.009874 4.277896 13 O 4.594642 3.711657 2.991252 3.390462 4.352178 14 C 4.297451 3.799876 2.511454 1.498835 2.520679 15 H 4.836463 4.246811 2.941789 2.167728 3.180703 16 H 4.839344 4.598612 3.437645 2.185031 2.673248 17 C 3.795050 2.522279 1.484770 2.486167 3.776113 18 H 4.050053 2.661191 2.168759 3.428534 4.593354 19 H 4.455134 3.246345 2.159746 2.866872 4.189927 6 7 8 9 10 6 C 0.000000 7 H 2.159710 0.000000 8 H 3.410218 2.482217 0.000000 9 H 2.156677 4.305685 4.980991 0.000000 10 H 1.088404 2.485970 4.306801 2.482215 0.000000 11 O 4.764103 6.070311 4.937983 3.928332 5.694068 12 S 5.051427 5.774827 4.132827 4.906146 6.074107 13 O 4.872519 5.386276 3.994094 5.016284 5.805358 14 C 3.801011 5.386433 4.672378 2.734855 4.675510 15 H 4.409319 5.910421 5.039298 3.366333 5.281422 16 H 4.055872 5.906794 5.552042 2.442580 4.743763 17 C 4.284860 4.674581 2.747911 4.646844 5.373031 18 H 4.839084 4.739614 2.427288 5.550395 5.908631 19 H 4.832758 5.353046 3.478512 4.957026 5.904305 11 12 13 14 15 11 O 0.000000 12 S 1.677739 0.000000 13 O 2.622807 1.457950 0.000000 14 C 1.437526 2.739511 3.523206 0.000000 15 H 2.042386 3.246657 4.311982 1.109214 0.000000 16 H 2.005212 3.535515 4.115772 1.109111 1.808899 17 C 2.662206 1.843282 2.650163 2.850226 3.032996 18 H 3.647914 2.448632 2.945911 3.945027 4.113201 19 H 2.860439 2.440711 3.577266 2.904225 2.666057 16 17 18 19 16 H 0.000000 17 C 3.919537 0.000000 18 H 5.000386 1.102949 0.000000 19 H 4.008061 1.103939 1.767361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102309 0.8169357 0.6796952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4548519439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762587282433E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 0.000494207 0.000174002 0.000606826 2 6 0.000337786 0.000066370 0.000232933 3 6 0.000105235 -0.000202787 -0.000299650 4 6 -0.000051703 -0.000252203 -0.000487963 5 6 0.000089917 -0.000213834 -0.000290811 6 6 0.000307776 0.000083675 0.000304566 7 1 0.000038863 0.000053108 0.000097769 8 1 0.000035230 0.000016481 0.000035955 9 1 -0.000001005 -0.000031514 -0.000041872 10 1 0.000026681 0.000017853 0.000049170 11 8 -0.000351696 0.000135604 0.001017298 12 16 -0.000551234 -0.000015870 0.000383492 13 8 -0.000626277 0.000807171 -0.000377543 14 6 -0.000014167 -0.000094064 -0.000613618 15 1 0.000065194 0.000016278 -0.000161609 16 1 -0.000044736 -0.000113848 -0.000062136 17 6 0.000104500 -0.000358312 -0.000321064 18 1 0.000013509 -0.000029838 -0.000054453 19 1 0.000021921 -0.000058272 -0.000017290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017298 RMS 0.000299641 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 = 0.034083825 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 9.29373 # 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 2.742282 -1.103831 -0.033877 2 6 0 1.531967 -1.402029 0.595013 3 6 0 0.523796 -0.429895 0.670202 4 6 0 0.734642 0.843125 0.102123 5 6 0 1.955732 1.135408 -0.518080 6 6 0 2.957591 0.164632 -0.584646 7 1 0 3.519646 -1.863944 -0.101337 8 1 0 1.366011 -2.392716 1.013623 9 1 0 2.121772 2.116519 -0.961155 10 1 0 3.902438 0.391370 -1.075026 11 8 0 -1.657753 1.330741 -0.188661 12 16 0 -2.051382 -0.290711 -0.020660 13 8 0 -1.724924 -1.087936 -1.196902 14 6 0 -0.364083 1.861991 0.142813 15 1 0 -0.470117 2.304529 1.154604 16 1 0 -0.226955 2.674656 -0.599598 17 6 0 -0.804286 -0.728482 1.263231 18 1 0 -0.919604 -1.786800 1.551944 19 1 0 -0.997223 -0.133903 2.173380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.423137 1.402535 0.000000 4 C 2.799956 2.432978 1.409875 0.000000 5 C 2.422252 2.803059 2.431590 1.400409 0.000000 6 C 1.399537 2.424547 2.802046 2.423532 1.396624 7 H 1.089319 2.156186 3.409821 3.889198 3.408168 8 H 2.156989 1.088226 2.163315 3.420545 3.891214 9 H 3.408157 3.892263 3.420391 2.162458 1.089249 10 H 2.159996 3.409464 3.890439 3.409501 2.157184 11 O 5.031044 4.272761 2.932003 2.458836 3.633723 12 S 4.862155 3.801903 2.669870 3.010413 4.282314 13 O 4.616147 3.730543 2.995970 3.386138 4.353308 14 C 4.298468 3.801752 2.513804 1.498980 2.519176 15 H 4.832071 4.249712 2.949505 2.166762 3.170088 16 H 4.838737 4.597854 3.437187 2.184397 2.672088 17 C 3.794933 2.521559 1.484803 2.487251 3.776885 18 H 4.048540 2.659692 2.168424 3.428558 4.592587 19 H 4.449341 3.239781 2.158855 2.871244 4.192261 6 7 8 9 10 6 C 0.000000 7 H 2.159771 0.000000 8 H 3.409930 2.482112 0.000000 9 H 2.156436 4.305511 4.980374 0.000000 10 H 1.088402 2.486170 4.306629 2.481910 0.000000 11 O 4.776820 6.084331 4.944974 3.936877 5.708220 12 S 5.061149 5.789466 4.143276 4.908615 6.084808 13 O 4.885666 5.413683 4.017805 5.012103 5.819828 14 C 3.800493 5.387537 4.674834 2.731850 4.674298 15 H 4.399242 5.905231 5.045330 3.351070 5.267889 16 H 4.054846 5.906282 5.551422 2.441057 4.742500 17 C 4.285326 4.674153 2.746301 4.647983 5.373524 18 H 4.837948 4.737745 2.425069 5.549913 5.907409 19 H 4.830774 5.345042 3.468739 4.961637 5.902095 11 12 13 14 15 11 O 0.000000 12 S 1.676984 0.000000 13 O 2.621270 1.457974 0.000000 14 C 1.437248 2.740042 3.514085 0.000000 15 H 2.040368 3.258361 4.314271 1.109416 0.000000 16 H 2.005532 3.529463 4.093627 1.109235 1.809239 17 C 2.660225 1.842625 2.651233 2.856513 3.053297 18 H 3.646043 2.447914 2.948408 3.950687 4.135080 19 H 2.856698 2.439191 3.577503 2.916790 2.694754 16 17 18 19 16 H 0.000000 17 C 3.922346 0.000000 18 H 5.001348 1.103036 0.000000 19 H 4.021284 1.104137 1.767562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161964 0.8138109 0.6775605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3515075304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764181604620E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427753 0.000161294 0.000532551 2 6 0.000296888 0.000067533 0.000213128 3 6 0.000097717 -0.000181145 -0.000255650 4 6 -0.000043946 -0.000220798 -0.000417024 5 6 0.000082157 -0.000189464 -0.000250413 6 6 0.000259774 0.000078300 0.000262705 7 1 0.000030838 0.000049912 0.000085336 8 1 0.000030882 0.000016417 0.000032408 9 1 -0.000000617 -0.000028637 -0.000035986 10 1 0.000021795 0.000016150 0.000041801 11 8 -0.000260658 0.000121652 0.000903923 12 16 -0.000475949 -0.000010802 0.000325347 13 8 -0.000573642 0.000712915 -0.000322655 14 6 -0.000024155 -0.000082440 -0.000550542 15 1 0.000055265 0.000009100 -0.000158616 16 1 -0.000044632 -0.000111755 -0.000047531 17 6 0.000090002 -0.000327517 -0.000290357 18 1 0.000011784 -0.000025369 -0.000051311 19 1 0.000018745 -0.000055348 -0.000017114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903923 RMS 0.000263734 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 = 0.039559011 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 9.55953 # 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 2.751243 -1.100491 -0.022834 2 6 0 1.538298 -1.401095 0.599651 3 6 0 0.525223 -0.433117 0.664999 4 6 0 0.733895 0.838489 0.093373 5 6 0 1.956782 1.132197 -0.523156 6 6 0 2.963558 0.165969 -0.579335 7 1 0 3.532879 -1.856967 -0.080857 8 1 0 1.374400 -2.390485 1.022157 9 1 0 2.120883 2.111753 -0.970453 10 1 0 3.910068 0.394733 -1.065543 11 8 0 -1.663705 1.331698 -0.175096 12 16 0 -2.055191 -0.290593 -0.017836 13 8 0 -1.733868 -1.077246 -1.202611 14 6 0 -0.362850 1.859810 0.131105 15 1 0 -0.455340 2.316808 1.138004 16 1 0 -0.230663 2.661546 -0.624162 17 6 0 -0.802435 -0.735489 1.257148 18 1 0 -0.916469 -1.795618 1.540019 19 1 0 -0.993012 -0.146271 2.171508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396097 0.000000 3 C 2.423566 1.402702 0.000000 4 C 2.800508 2.432924 1.409710 0.000000 5 C 2.422063 2.802390 2.431313 1.400652 0.000000 6 C 1.399533 2.424266 2.802276 2.424091 1.396549 7 H 1.089301 2.156215 3.410227 3.889750 3.408051 8 H 2.156800 1.088240 2.163320 3.420403 3.890559 9 H 3.407910 3.891623 3.420117 2.162560 1.089282 10 H 2.160050 3.409276 3.890667 3.409998 2.157166 11 O 5.042866 4.280328 2.934576 2.462481 3.642646 12 S 4.874194 3.811518 2.673034 3.011012 4.286678 13 O 4.637741 3.749680 3.001060 3.382229 4.354789 14 C 4.299379 3.803604 2.516194 1.499123 2.517573 15 H 4.827801 4.252907 2.957588 2.165863 3.159287 16 H 4.838004 4.596954 3.436602 2.183750 2.670959 17 C 3.794761 2.520786 1.484838 2.488391 3.777699 18 H 4.046952 2.658161 2.168073 3.428557 4.591771 19 H 4.443549 3.233087 2.157983 2.875866 4.194876 6 7 8 9 10 6 C 0.000000 7 H 2.159833 0.000000 8 H 3.409642 2.481998 0.000000 9 H 2.156189 4.305328 4.979747 0.000000 10 H 1.088399 2.486370 4.306454 2.481609 0.000000 11 O 4.788934 6.097618 4.951580 3.945147 5.721691 12 S 5.070658 5.803794 4.153700 4.911043 6.095218 13 O 4.898966 5.441040 4.041722 5.008265 5.834340 14 C 3.799844 5.388512 4.677288 2.728706 4.672927 15 H 4.389104 5.900162 5.051730 3.335351 5.254216 16 H 4.053758 5.905623 5.550640 2.439664 4.741193 17 C 4.285791 4.673640 2.744602 4.649170 5.374010 18 H 4.836744 4.735789 2.422834 5.549372 5.906103 19 H 4.828984 5.336977 3.458633 4.966583 5.900118 11 12 13 14 15 11 O 0.000000 12 S 1.676252 0.000000 13 O 2.619870 1.458000 0.000000 14 C 1.436970 2.740517 3.504966 0.000000 15 H 2.038338 3.270173 4.316563 1.109616 0.000000 16 H 2.005932 3.523018 4.070969 1.109361 1.809573 17 C 2.658265 1.841986 2.652316 2.863003 3.074279 18 H 3.644185 2.447182 2.950631 3.956474 4.157680 19 H 2.853204 2.437679 3.577746 2.929968 2.724698 16 17 18 19 16 H 0.000000 17 C 3.925060 0.000000 18 H 5.002031 1.103128 0.000000 19 H 4.034945 1.104334 1.767762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220821 0.8107453 0.6754602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2491299322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765583173985E-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=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-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=9.09D-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 0.000365440 0.000146581 0.000461893 2 6 0.000256224 0.000066248 0.000189570 3 6 0.000089070 -0.000160466 -0.000217206 4 6 -0.000037528 -0.000190554 -0.000353856 5 6 0.000075855 -0.000166172 -0.000211433 6 6 0.000217739 0.000072859 0.000227109 7 1 0.000023550 0.000046270 0.000073579 8 1 0.000026452 0.000015897 0.000028420 9 1 -0.000000035 -0.000025698 -0.000030294 10 1 0.000017558 0.000014552 0.000035737 11 8 -0.000181818 0.000110276 0.000799647 12 16 -0.000406861 -0.000009105 0.000275209 13 8 -0.000514855 0.000626359 -0.000270832 14 6 -0.000034929 -0.000070429 -0.000493634 15 1 0.000045951 0.000001829 -0.000157050 16 1 -0.000044877 -0.000110766 -0.000033104 17 6 0.000076805 -0.000295077 -0.000259083 18 1 0.000010215 -0.000020700 -0.000047645 19 1 0.000016045 -0.000051904 -0.000017029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799647 RMS 0.000230510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 48 Maximum DWI gradient std dev = 0.046752796 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 9.82533 # 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 2.759992 -1.097066 -0.011919 2 6 0 1.544555 -1.400073 0.604332 3 6 0 0.526650 -0.436305 0.659934 4 6 0 0.733202 0.833894 0.084851 5 6 0 1.957868 1.129063 -0.528018 6 6 0 2.969381 0.167382 -0.574078 7 1 0 3.545739 -1.849897 -0.060716 8 1 0 1.382694 -2.388150 1.030718 9 1 0 2.120084 2.107084 -0.979421 10 1 0 3.917459 0.398154 -1.056262 11 8 0 -1.669247 1.332558 -0.161418 12 16 0 -2.058929 -0.290456 -0.015045 13 8 0 -1.742962 -1.066575 -1.208216 14 6 0 -0.361658 1.857570 0.119048 15 1 0 -0.440669 2.329590 1.120369 16 1 0 -0.234685 2.647705 -0.649412 17 6 0 -0.800632 -0.742679 1.250963 18 1 0 -0.913357 -1.804682 1.527632 19 1 0 -0.988976 -0.159156 2.169663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396018 0.000000 3 C 2.424007 1.402880 0.000000 4 C 2.801045 2.432851 1.409535 0.000000 5 C 2.421861 2.801709 2.431047 1.400907 0.000000 6 C 1.399534 2.423983 2.802527 2.424649 1.396463 7 H 1.089281 2.156239 3.410642 3.890281 3.407918 8 H 2.156604 1.088255 2.163329 3.420244 3.889893 9 H 3.407656 3.890971 3.419845 2.162667 1.089314 10 H 2.160108 3.409086 3.890917 3.410498 2.157143 11 O 5.054066 4.287444 2.936913 2.465984 3.651270 12 S 4.885963 3.820992 2.676208 3.011667 4.291018 13 O 4.659254 3.768862 3.006387 3.378637 4.356562 14 C 4.300201 3.805442 2.518632 1.499267 2.515873 15 H 4.823721 4.256501 2.966122 2.165035 3.148241 16 H 4.837127 4.595876 3.435860 2.183085 2.669887 17 C 3.794536 2.519960 1.484876 2.489587 3.778559 18 H 4.045297 2.656600 2.167712 3.428535 4.590913 19 H 4.437763 3.226285 2.157131 2.880709 4.197723 6 7 8 9 10 6 C 0.000000 7 H 2.159895 0.000000 8 H 3.409354 2.481876 0.000000 9 H 2.155934 4.305137 4.979109 0.000000 10 H 1.088397 2.486568 4.306276 2.481310 0.000000 11 O 4.800500 6.110176 4.957741 3.953233 5.734557 12 S 5.079965 5.817753 4.163977 4.913489 6.105369 13 O 4.912327 5.468154 4.065601 5.004756 5.848836 14 C 3.799076 5.389376 4.679748 2.725423 4.671411 15 H 4.378897 5.895297 5.058632 3.319048 5.240367 16 H 4.052618 5.904794 5.549647 2.438465 4.739863 17 C 4.286255 4.673047 2.742807 4.650413 5.374492 18 H 4.835481 4.733754 2.420579 5.548782 5.904724 19 H 4.827353 5.328869 3.448250 4.971803 5.898329 11 12 13 14 15 11 O 0.000000 12 S 1.675545 0.000000 13 O 2.618599 1.458031 0.000000 14 C 1.436694 2.740936 3.495748 0.000000 15 H 2.036285 3.282160 4.318821 1.109815 0.000000 16 H 2.006420 3.516117 4.047596 1.109490 1.809904 17 C 2.656298 1.841357 2.653386 2.869708 3.096040 18 H 3.642325 2.446440 2.952611 3.962394 4.181089 19 H 2.849897 2.436183 3.577984 2.943761 2.755996 16 17 18 19 16 H 0.000000 17 C 3.927649 0.000000 18 H 5.002386 1.103224 0.000000 19 H 4.049025 1.104528 1.767959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278997 0.8077526 0.6733989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1485373227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000230 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766805973119E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307680 0.000130437 0.000395685 2 6 0.000217003 0.000063043 0.000164021 3 6 0.000079659 -0.000140764 -0.000183647 4 6 -0.000032399 -0.000161597 -0.000297822 5 6 0.000070493 -0.000144157 -0.000174639 6 6 0.000180947 0.000067499 0.000196607 7 1 0.000017074 0.000042269 0.000062618 8 1 0.000022109 0.000014989 0.000024262 9 1 0.000000640 -0.000022730 -0.000024926 10 1 0.000013863 0.000013054 0.000030730 11 8 -0.000113066 0.000101732 0.000704780 12 16 -0.000343890 -0.000009737 0.000231657 13 8 -0.000452672 0.000547102 -0.000222884 14 6 -0.000046457 -0.000058100 -0.000442203 15 1 0.000037172 -0.000005821 -0.000157220 16 1 -0.000045546 -0.000111136 -0.000018423 17 6 0.000064863 -0.000261997 -0.000227986 18 1 0.000008783 -0.000016011 -0.000043616 19 1 0.000013744 -0.000048076 -0.000016993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704780 RMS 0.000200067 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 = 0.056351903 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 10.09113 # 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 2.768484 -1.093597 -0.001187 2 6 0 1.550675 -1.398993 0.608974 3 6 0 0.528054 -0.439445 0.654987 4 6 0 0.732555 0.829355 0.076547 5 6 0 1.959015 1.126029 -0.532605 6 6 0 2.975074 0.168871 -0.568823 7 1 0 3.558157 -1.842809 -0.041020 8 1 0 1.390787 -2.385760 1.039161 9 1 0 2.119437 2.102556 -0.987944 10 1 0 3.924653 0.401640 -1.047072 11 8 0 -1.674414 1.333318 -0.147573 12 16 0 -2.062590 -0.290319 -0.012269 13 8 0 -1.752086 -1.055910 -1.213694 14 6 0 -0.360530 1.855272 0.106542 15 1 0 -0.426091 2.343013 1.101500 16 1 0 -0.239089 2.632994 -0.675546 17 6 0 -0.798879 -0.750008 1.244713 18 1 0 -0.910266 -1.813926 1.514880 19 1 0 -0.985095 -0.172466 2.167847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395930 0.000000 3 C 2.424460 1.403069 0.000000 4 C 2.801569 2.432763 1.409350 0.000000 5 C 2.421648 2.801014 2.430789 1.401173 0.000000 6 C 1.399541 2.423698 2.802796 2.425207 1.396366 7 H 1.089261 2.156258 3.411067 3.890798 3.407771 8 H 2.156399 1.088272 2.163340 3.420068 3.889215 9 H 3.407395 3.890306 3.419574 2.162780 1.089345 10 H 2.160170 3.408891 3.891184 3.411004 2.157115 11 O 5.064651 4.294076 2.938990 2.469355 3.659649 12 S 4.897413 3.830246 2.679348 3.012374 4.295358 13 O 4.680507 3.787883 3.011817 3.375262 4.358556 14 C 4.300949 3.807280 2.521131 1.499413 2.514080 15 H 4.819908 4.260609 2.975204 2.164289 3.136890 16 H 4.836087 4.594580 3.434925 2.182395 2.668902 17 C 3.794259 2.519078 1.484917 2.490842 3.779465 18 H 4.043580 2.655008 2.167344 3.428498 4.590022 19 H 4.431991 3.219407 2.156303 2.885741 4.200752 6 7 8 9 10 6 C 0.000000 7 H 2.159957 0.000000 8 H 3.409064 2.481749 0.000000 9 H 2.155670 4.304937 4.978460 0.000000 10 H 1.088395 2.486767 4.306093 2.481011 0.000000 11 O 4.811562 6.122005 4.963400 3.961219 5.746884 12 S 5.089073 5.831282 4.173990 4.916008 6.115284 13 O 4.925646 5.494821 4.089194 5.001556 5.863240 14 C 3.798200 5.390147 4.682226 2.722000 4.669761 15 H 4.368615 5.890729 5.066185 3.302015 5.226305 16 H 4.051436 5.903771 5.548388 2.437540 4.738536 17 C 4.286721 4.672375 2.740908 4.651714 5.374972 18 H 4.834167 4.731645 2.418295 5.548158 5.903285 19 H 4.825848 5.320740 3.437647 4.977234 5.896687 11 12 13 14 15 11 O 0.000000 12 S 1.674869 0.000000 13 O 2.617453 1.458069 0.000000 14 C 1.436420 2.741292 3.486321 0.000000 15 H 2.034202 3.294396 4.321002 1.110014 0.000000 16 H 2.007006 3.508682 4.023279 1.109622 1.810235 17 C 2.654293 1.840729 2.654420 2.876642 3.118695 18 H 3.640442 2.445693 2.954380 3.968456 4.205407 19 H 2.846703 2.434706 3.578207 2.958172 2.788766 16 17 18 19 16 H 0.000000 17 C 3.930072 0.000000 18 H 5.002354 1.103322 0.000000 19 H 4.063498 1.104720 1.768150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9336566 0.8048482 0.6713829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0506174116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000475 -0.000188 -0.000332 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767864644395E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255054 0.000113644 0.000334708 2 6 0.000180243 0.000058478 0.000138200 3 6 0.000069918 -0.000122288 -0.000154367 4 6 -0.000028462 -0.000134017 -0.000248491 5 6 0.000065424 -0.000123633 -0.000140769 6 6 0.000148875 0.000062190 0.000170201 7 1 0.000011492 0.000038014 0.000052576 8 1 0.000018019 0.000013778 0.000020176 9 1 0.000001306 -0.000019784 -0.000020012 10 1 0.000010628 0.000011655 0.000026561 11 8 -0.000052495 0.000096146 0.000619159 12 16 -0.000287073 -0.000011784 0.000193680 13 8 -0.000389794 0.000475273 -0.000179496 14 6 -0.000058695 -0.000045603 -0.000395566 15 1 0.000028829 -0.000014182 -0.000159366 16 1 -0.000046679 -0.000113071 -0.000003039 17 6 0.000054157 -0.000229312 -0.000197806 18 1 0.000007471 -0.000011483 -0.000039392 19 1 0.000011783 -0.000044018 -0.000016957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619159 RMS 0.000172606 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 = 0.069366864 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 10.35693 # 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 2.776672 -1.090125 0.009305 2 6 0 1.556597 -1.397881 0.613502 3 6 0 0.529412 -0.442522 0.650147 4 6 0 0.731947 0.824893 0.068459 5 6 0 1.960244 1.123120 -0.536860 6 6 0 2.980640 0.170431 -0.563530 7 1 0 3.570060 -1.835783 -0.021882 8 1 0 1.398583 -2.383365 1.047355 9 1 0 2.118993 2.098215 -0.995913 10 1 0 3.931680 0.405193 -1.037880 11 8 0 -1.679232 1.333978 -0.133506 12 16 0 -2.066162 -0.290199 -0.009496 13 8 0 -1.761113 -1.045238 -1.219027 14 6 0 -0.359497 1.852913 0.093488 15 1 0 -0.411608 2.357207 1.081183 16 1 0 -0.243953 2.617254 -0.702753 17 6 0 -0.797184 -0.757431 1.238440 18 1 0 -0.907200 -1.823282 1.501871 19 1 0 -0.981354 -0.186104 2.166067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395834 0.000000 3 C 2.424922 1.403268 0.000000 4 C 2.802088 2.432662 1.409157 0.000000 5 C 2.421426 2.800306 2.430535 1.401451 0.000000 6 C 1.399552 2.423408 2.803077 2.425768 1.396257 7 H 1.089239 2.156271 3.411501 3.891304 3.407611 8 H 2.156188 1.088289 2.163354 3.419877 3.888526 9 H 3.407128 3.889627 3.419302 2.162899 1.089377 10 H 2.160235 3.408689 3.891463 3.411514 2.157082 11 O 5.074619 4.300194 2.940778 2.472598 3.667825 12 S 4.908490 3.839201 2.682412 3.013124 4.299712 13 O 4.701309 3.806536 3.017215 3.371996 4.360691 14 C 4.301641 3.809133 2.523698 1.499567 2.512197 15 H 4.816446 4.265354 2.984928 2.163635 3.125175 16 H 4.834859 4.593019 3.433754 2.181675 2.668041 17 C 3.793930 2.518136 1.484963 2.492157 3.780419 18 H 4.041804 2.653386 2.166976 3.428454 4.589111 19 H 4.426244 3.212484 2.155499 2.890930 4.203912 6 7 8 9 10 6 C 0.000000 7 H 2.160022 0.000000 8 H 3.408772 2.481618 0.000000 9 H 2.155398 4.304727 4.977800 0.000000 10 H 1.088393 2.486964 4.305907 2.480710 0.000000 11 O 4.822154 6.133100 4.968502 3.969171 5.758722 12 S 5.097974 5.844312 4.183626 4.918644 6.124970 13 O 4.938800 5.520826 4.112267 4.998629 5.877453 14 C 3.797226 5.390844 4.684736 2.718433 4.667986 15 H 4.358258 5.886561 5.074540 3.284105 5.212000 16 H 4.050225 5.902527 5.546800 2.436977 4.737240 17 C 4.287187 4.671624 2.738899 4.653078 5.375452 18 H 4.832811 4.729464 2.415970 5.547513 5.901796 19 H 4.824439 5.312620 3.426889 4.982808 5.895152 11 12 13 14 15 11 O 0.000000 12 S 1.674229 0.000000 13 O 2.616435 1.458117 0.000000 14 C 1.436148 2.741576 3.476565 0.000000 15 H 2.032077 3.306945 4.323050 1.110212 0.000000 16 H 2.007702 3.500619 3.997770 1.109760 1.810569 17 C 2.652213 1.840096 2.655397 2.883814 3.142351 18 H 3.638513 2.444947 2.955977 3.974661 4.230730 19 H 2.843540 2.433253 3.578407 2.973194 2.823121 16 17 18 19 16 H 0.000000 17 C 3.932276 0.000000 18 H 5.001862 1.103421 0.000000 19 H 4.078321 1.104910 1.768335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9393555 0.8020487 0.6694212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9563493219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768774781184E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208103 0.000096973 0.000279781 2 6 0.000146959 0.000053081 0.000113644 3 6 0.000060248 -0.000105227 -0.000128916 4 6 -0.000025711 -0.000108014 -0.000205517 5 6 0.000060235 -0.000104902 -0.000110571 6 6 0.000121113 0.000057024 0.000147087 7 1 0.000006879 0.000033634 0.000043574 8 1 0.000014323 0.000012368 0.000016373 9 1 0.000001868 -0.000016932 -0.000015668 10 1 0.000007791 0.000010343 0.000023046 11 8 0.000001469 0.000093550 0.000542404 12 16 -0.000236607 -0.000014415 0.000160617 13 8 -0.000328835 0.000411186 -0.000141292 14 6 -0.000071471 -0.000033153 -0.000353082 15 1 0.000020818 -0.000023564 -0.000163631 16 1 -0.000048268 -0.000116689 0.000013458 17 6 0.000044697 -0.000198077 -0.000169279 18 1 0.000006277 -0.000007289 -0.000035145 19 1 0.000010111 -0.000039896 -0.000016882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542404 RMS 0.000148420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.087042228 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 10.62272 # 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 2.784511 -1.086694 0.019501 2 6 0 1.562267 -1.396765 0.617858 3 6 0 0.530703 -0.445522 0.645412 4 6 0 0.731365 0.820524 0.060592 5 6 0 1.961561 1.120359 -0.540733 6 6 0 2.986072 0.172058 -0.558171 7 1 0 3.581381 -1.828898 -0.003410 8 1 0 1.405998 -2.381008 1.055192 9 1 0 2.118787 2.094104 -1.003235 10 1 0 3.938553 0.408810 -1.028624 11 8 0 -1.683716 1.334538 -0.119170 12 16 0 -2.069631 -0.290112 -0.006717 13 8 0 -1.769911 -1.034541 -1.224203 14 6 0 -0.358592 1.850482 0.079803 15 1 0 -0.397240 2.372277 1.059214 16 1 0 -0.249358 2.600324 -0.731179 17 6 0 -0.795553 -0.764903 1.232188 18 1 0 -0.904163 -1.832682 1.488716 19 1 0 -0.977746 -0.199968 2.164333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.425390 1.403476 0.000000 4 C 2.802603 2.432553 1.408955 0.000000 5 C 2.421196 2.799586 2.430283 1.401740 0.000000 6 C 1.399567 2.423112 2.803365 2.426331 1.396138 7 H 1.089217 2.156279 3.411940 3.891803 3.407440 8 H 2.155969 1.088308 2.163369 3.419673 3.887826 9 H 3.406854 3.888936 3.419028 2.163024 1.089407 10 H 2.160303 3.408481 3.891750 3.412030 2.157043 11 O 5.083961 4.305767 2.942253 2.475711 3.675818 12 S 4.919139 3.847786 2.685361 3.013905 4.304081 13 O 4.721470 3.824631 3.022454 3.368731 4.362867 14 C 4.302295 3.811013 2.526341 1.499730 2.510230 15 H 4.813422 4.270847 2.995380 2.163084 3.113049 16 H 4.833424 4.591144 3.432299 2.180918 2.667345 17 C 3.793550 2.517134 1.485014 2.493531 3.781421 18 H 4.039976 2.651734 2.166614 3.428410 4.588190 19 H 4.420540 3.205553 2.154724 2.896238 4.207157 6 7 8 9 10 6 C 0.000000 7 H 2.160087 0.000000 8 H 3.408477 2.481482 0.000000 9 H 2.155117 4.304507 4.977129 0.000000 10 H 1.088392 2.487162 4.305718 2.480405 0.000000 11 O 4.832288 6.143450 4.973001 3.977128 5.770094 12 S 5.106647 5.856775 4.192791 4.921421 6.134416 13 O 4.951652 5.545959 4.134612 4.995920 5.891356 14 C 3.796169 5.391489 4.687288 2.714725 4.666099 15 H 4.347839 5.882896 5.083837 3.265191 5.197439 16 H 4.049002 5.901035 5.544816 2.436880 4.736011 17 C 4.287654 4.670797 2.736777 4.654505 5.375931 18 H 4.831424 4.727215 2.413597 5.546864 5.900270 19 H 4.823100 5.304542 3.416045 4.988464 5.893690 11 12 13 14 15 11 O 0.000000 12 S 1.673638 0.000000 13 O 2.615542 1.458177 0.000000 14 C 1.435877 2.741767 3.466354 0.000000 15 H 2.029904 3.319851 4.324884 1.110409 0.000000 16 H 2.008520 3.491827 3.970818 1.109903 1.810906 17 C 2.650029 1.839453 2.656301 2.891223 3.167092 18 H 3.636521 2.444209 2.957445 3.981003 4.257126 19 H 2.840332 2.431829 3.578577 2.988806 2.859146 16 17 18 19 16 H 0.000000 17 C 3.934195 0.000000 18 H 5.000824 1.103519 0.000000 19 H 4.093430 1.105098 1.768510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449945 0.7993714 0.6675249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8667824052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769553055027E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 0.000167370 0.000081224 0.000231640 2 6 0.000117948 0.000047369 0.000091597 3 6 0.000051010 -0.000089802 -0.000106979 4 6 -0.000024072 -0.000083858 -0.000168694 5 6 0.000054652 -0.000088212 -0.000084635 6 6 0.000097394 0.000052024 0.000126706 7 1 0.000003272 0.000029299 0.000035726 8 1 0.000011137 0.000010870 0.000013026 9 1 0.000002260 -0.000014262 -0.000011973 10 1 0.000005340 0.000009123 0.000020046 11 8 0.000050052 0.000093894 0.000474113 12 16 -0.000192827 -0.000016981 0.000132137 13 8 -0.000272238 0.000355164 -0.000108772 14 6 -0.000084528 -0.000020958 -0.000314375 15 1 0.000013055 -0.000034215 -0.000169953 16 1 -0.000050244 -0.000121930 0.000031329 17 6 0.000036526 -0.000169292 -0.000143147 18 1 0.000005200 -0.000003583 -0.000031062 19 1 0.000008693 -0.000035873 -0.000016730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474113 RMS 0.000127861 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 = 0.110707867 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 10.88851 # 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 2.791963 -1.083342 0.029350 2 6 0 1.567644 -1.395665 0.622002 3 6 0 0.531908 -0.448433 0.640788 4 6 0 0.730800 0.816265 0.052957 5 6 0 1.962962 1.117763 -0.544191 6 6 0 2.991356 0.173741 -0.552741 7 1 0 3.592067 -1.822225 0.014298 8 1 0 1.412977 -2.378725 1.062603 9 1 0 2.118830 2.090257 -1.009846 10 1 0 3.945261 0.412481 -1.019282 11 8 0 -1.687871 1.335000 -0.104537 12 16 0 -2.072985 -0.290071 -0.003927 13 8 0 -1.778358 -1.023798 -1.229218 14 6 0 -0.357853 1.847962 0.065434 15 1 0 -0.383031 2.388267 1.035423 16 1 0 -0.255383 2.582053 -0.760897 17 6 0 -0.793995 -0.772383 1.226002 18 1 0 -0.901166 -1.842065 1.475525 19 1 0 -0.974271 -0.213961 2.162654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395614 0.000000 3 C 2.425863 1.403691 0.000000 4 C 2.803116 2.432438 1.408746 0.000000 5 C 2.420961 2.798857 2.430033 1.402038 0.000000 6 C 1.399587 2.422811 2.803657 2.426896 1.396010 7 H 1.089193 2.156281 3.412384 3.892297 3.407260 8 H 2.155744 1.088329 2.163385 3.419461 3.887120 9 H 3.406577 3.888236 3.418751 2.163153 1.089437 10 H 2.160373 3.408265 3.892041 3.412550 2.156999 11 O 5.092663 4.310773 2.943393 2.478680 3.683622 12 S 4.929311 3.855944 2.688160 3.014701 4.308451 13 O 4.740820 3.842008 3.027425 3.365365 4.364977 14 C 4.302927 3.812928 2.529058 1.499906 2.508190 15 H 4.810908 4.277171 3.006612 2.162648 3.100491 16 H 4.831763 4.588908 3.430510 2.180120 2.666864 17 C 3.793121 2.516075 1.485072 2.494962 3.782465 18 H 4.038104 2.650055 2.166263 3.428371 4.587272 19 H 4.414899 3.198651 2.153980 2.901630 4.210444 6 7 8 9 10 6 C 0.000000 7 H 2.160155 0.000000 8 H 3.408181 2.481344 0.000000 9 H 2.154827 4.304279 4.976452 0.000000 10 H 1.088390 2.487358 4.305525 2.480095 0.000000 11 O 4.841959 6.153043 4.976869 3.985093 5.781001 12 S 5.115063 5.868615 4.201416 4.924342 6.143599 13 O 4.964060 5.570034 4.156067 4.993349 5.904810 14 C 3.795043 5.392101 4.689889 2.710884 4.664119 15 H 4.337381 5.879825 5.094173 3.245187 5.182630 16 H 4.047791 5.899277 5.542373 2.437361 4.734894 17 C 4.288118 4.669897 2.734549 4.655993 5.376407 18 H 4.830016 4.724904 2.411174 5.546223 5.898719 19 H 4.821813 5.296545 3.405183 4.994142 5.892279 11 12 13 14 15 11 O 0.000000 12 S 1.673108 0.000000 13 O 2.614770 1.458252 0.000000 14 C 1.435607 2.741837 3.455570 0.000000 15 H 2.027680 3.333120 4.326399 1.110604 0.000000 16 H 2.009470 3.482208 3.942200 1.110051 1.811246 17 C 2.647718 1.838795 2.657120 2.898852 3.192948 18 H 3.634453 2.443486 2.958828 3.987460 4.284608 19 H 2.837017 2.430440 3.578713 3.004967 2.896862 16 17 18 19 16 H 0.000000 17 C 3.935748 0.000000 18 H 4.999144 1.103616 0.000000 19 H 4.108728 1.105283 1.768676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505675 0.7968320 0.6657066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7829504021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770217118044E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133253 0.000067145 0.000190803 2 6 0.000093689 0.000041823 0.000072948 3 6 0.000042542 -0.000076254 -0.000088365 4 6 -0.000023431 -0.000061831 -0.000137913 5 6 0.000048640 -0.000073758 -0.000063285 6 6 0.000077569 0.000047238 0.000108808 7 1 0.000000652 0.000025192 0.000029108 8 1 0.000008526 0.000009401 0.000010243 9 1 0.000002450 -0.000011863 -0.000008963 10 1 0.000003279 0.000008001 0.000017464 11 8 0.000093869 0.000096785 0.000413937 12 16 -0.000155853 -0.000019105 0.000107832 13 8 -0.000222234 0.000307608 -0.000081848 14 6 -0.000097400 -0.000009285 -0.000279361 15 1 0.000005501 -0.000046202 -0.000177998 16 1 -0.000052452 -0.000128497 0.000050558 17 6 0.000029650 -0.000143813 -0.000120139 18 1 0.000004255 -0.000000472 -0.000027341 19 1 0.000007493 -0.000032111 -0.000016488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413937 RMS 0.000111254 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 = 0.141290313 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 11.15429 # 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 2.799004 -1.080093 0.038820 2 6 0 1.572707 -1.394595 0.625919 3 6 0 0.533018 -0.451246 0.636292 4 6 0 0.730240 0.812128 0.045570 5 6 0 1.964430 1.115344 -0.547223 6 6 0 2.996468 0.175471 -0.547251 7 1 0 3.602090 -1.815812 0.031181 8 1 0 1.419495 -2.376538 1.069562 9 1 0 2.119105 2.086694 -1.015722 10 1 0 3.951783 0.416192 -1.009870 11 8 0 -1.691684 1.335372 -0.089607 12 16 0 -2.076212 -0.290081 -0.001128 13 8 0 -1.786361 -1.012986 -1.234076 14 6 0 -0.357316 1.845321 0.050372 15 1 0 -0.369048 2.405144 1.009708 16 1 0 -0.262092 2.562333 -0.791874 17 6 0 -0.792516 -0.779834 1.219920 18 1 0 -0.898220 -1.851381 1.462382 19 1 0 -0.970933 -0.228005 2.161042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395493 0.000000 3 C 2.426337 1.403911 0.000000 4 C 2.803628 2.432320 1.408532 0.000000 5 C 2.420724 2.798124 2.429784 1.402343 0.000000 6 C 1.399611 2.422504 2.803949 2.427459 1.395874 7 H 1.089169 2.156278 3.412829 3.892788 3.407075 8 H 2.155515 1.088350 2.163403 3.419243 3.886410 9 H 3.406297 3.887532 3.418474 2.163286 1.089467 10 H 2.160444 3.408042 3.892332 3.413071 2.156949 11 O 5.100710 4.315199 2.944186 2.481486 3.691204 12 S 4.938972 3.863645 2.690792 3.015497 4.312798 13 O 4.759237 3.858567 3.032053 3.361817 4.366919 14 C 4.303549 3.814878 2.531841 1.500096 2.506090 15 H 4.808956 4.284358 3.018630 2.162336 3.087513 16 H 4.829868 4.586273 3.428340 2.179278 2.666652 17 C 3.792647 2.514965 1.485137 2.496443 3.783548 18 H 4.036196 2.648359 2.165929 3.428341 4.586364 19 H 4.409343 3.191808 2.153269 2.907075 4.213744 6 7 8 9 10 6 C 0.000000 7 H 2.160224 0.000000 8 H 3.407885 2.481204 0.000000 9 H 2.154531 4.304045 4.975772 0.000000 10 H 1.088388 2.487551 4.305329 2.479782 0.000000 11 O 4.851142 6.161866 4.980098 3.993029 5.791415 12 S 5.123190 5.879798 4.209471 4.927387 6.152488 13 O 4.975903 5.592925 4.176545 4.990827 5.917694 14 C 3.793866 5.392695 4.692537 2.706931 4.662065 15 H 4.326923 5.877408 5.105581 3.224079 5.167612 16 H 4.046624 5.897243 5.539415 2.438533 4.733940 17 C 4.288578 4.668931 2.732227 4.657533 5.376877 18 H 4.828597 4.722541 2.408713 5.545601 5.897156 19 H 4.820572 5.288665 3.394358 4.999800 5.890908 11 12 13 14 15 11 O 0.000000 12 S 1.672659 0.000000 13 O 2.614108 1.458344 0.000000 14 C 1.435333 2.741752 3.444111 0.000000 15 H 2.025406 3.346705 4.327465 1.110794 0.000000 16 H 2.010558 3.471682 3.911757 1.110203 1.811586 17 C 2.645271 1.838122 2.657853 2.906661 3.219876 18 H 3.632307 2.442783 2.960167 3.993991 4.313113 19 H 2.833558 2.429089 3.578819 3.021611 2.936207 16 17 18 19 16 H 0.000000 17 C 3.936844 0.000000 18 H 4.996719 1.103710 0.000000 19 H 4.124094 1.105467 1.768831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560680 0.7944417 0.6639781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7057287198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000397 -0.000211 -0.000473 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770785253006E-01 A.U. after 15 cycles NFock= 14 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=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 0.000105770 0.000055237 0.000157540 2 6 0.000074449 0.000036767 0.000058075 3 6 0.000035113 -0.000064690 -0.000073047 4 6 -0.000023717 -0.000042284 -0.000112966 5 6 0.000042592 -0.000061683 -0.000046547 6 6 0.000061511 0.000042949 0.000093392 7 1 -0.000001070 0.000021489 0.000023740 8 1 0.000006499 0.000008071 0.000008050 9 1 0.000002449 -0.000009803 -0.000006628 10 1 0.000001621 0.000006994 0.000015265 11 8 0.000132906 0.000101586 0.000361567 12 16 -0.000125863 -0.000020379 0.000087723 13 8 -0.000180436 0.000268478 -0.000060468 14 6 -0.000109418 0.000001478 -0.000248257 15 1 -0.000001811 -0.000059303 -0.000187119 16 1 -0.000054651 -0.000135807 0.000070728 17 6 0.000024082 -0.000122343 -0.000100760 18 1 0.000003453 0.000002013 -0.000024078 19 1 0.000006521 -0.000028769 -0.000016208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361567 RMS 0.000098757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178543393 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 11.42007 # 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 2.805634 -1.076958 0.047900 2 6 0 1.577460 -1.393560 0.629619 3 6 0 0.534032 -0.453962 0.631938 4 6 0 0.729679 0.808115 0.038441 5 6 0 1.965939 1.113104 -0.549841 6 6 0 3.001391 0.177239 -0.541724 7 1 0 3.611464 -1.809673 0.047227 8 1 0 1.425568 -2.374453 1.076087 9 1 0 2.119574 2.083419 -1.020886 10 1 0 3.958091 0.419928 -1.000430 11 8 0 -1.695131 1.335661 -0.074415 12 16 0 -2.079310 -0.290141 0.001679 13 8 0 -1.793879 -1.002086 -1.238784 14 6 0 -0.357010 1.842524 0.034656 15 1 0 -0.355380 2.422780 0.982058 16 1 0 -0.269523 2.541107 -0.823959 17 6 0 -0.791120 -0.787236 1.213963 18 1 0 -0.895338 -1.860600 1.449341 19 1 0 -0.967732 -0.242050 2.159501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395366 0.000000 3 C 2.426809 1.404134 0.000000 4 C 2.804136 2.432200 1.408316 0.000000 5 C 2.420486 2.797393 2.429537 1.402652 0.000000 6 C 1.399638 2.422196 2.804239 2.428018 1.395733 7 H 1.089144 2.156270 3.413272 3.893273 3.406886 8 H 2.155283 1.088373 2.163422 3.419022 3.885704 9 H 3.406019 3.886829 3.418197 2.163419 1.089495 10 H 2.160514 3.407816 3.892620 3.413589 2.156895 11 O 5.108089 4.319047 2.944631 2.484098 3.698512 12 S 4.948121 3.870893 2.693254 3.016278 4.317095 13 O 4.776681 3.874288 3.036315 3.358046 4.368627 14 C 4.304168 3.816857 2.534669 1.500303 2.503953 15 H 4.807580 4.292381 3.031382 2.162154 3.074164 16 H 4.827745 4.583213 3.425751 2.178394 2.666763 17 C 3.792134 2.513814 1.485212 2.497964 3.784662 18 H 4.034269 2.646658 2.165613 3.428317 4.585471 19 H 4.403887 3.185046 2.152592 2.912549 4.217036 6 7 8 9 10 6 C 0.000000 7 H 2.160295 0.000000 8 H 3.407589 2.481061 0.000000 9 H 2.154233 4.303809 4.975094 0.000000 10 H 1.088386 2.487742 4.305132 2.479469 0.000000 11 O 4.859798 6.169917 4.982707 4.000865 5.801292 12 S 5.131009 5.890328 4.216976 4.930523 6.161058 13 O 4.987115 5.614602 4.196053 4.988280 5.929933 14 C 3.792657 5.393282 4.695217 2.702900 4.659966 15 H 4.316512 5.875663 5.118014 3.201929 5.152447 16 H 4.045542 5.894940 5.535905 2.440501 4.733209 17 C 4.289031 4.667911 2.729831 4.659115 5.377341 18 H 4.827175 4.720145 2.406235 5.544998 5.895588 19 H 4.819373 5.280926 3.383610 5.005409 5.889577 11 12 13 14 15 11 O 0.000000 12 S 1.672309 0.000000 13 O 2.613536 1.458453 0.000000 14 C 1.435052 2.741471 3.431917 0.000000 15 H 2.023090 3.360508 4.327947 1.110977 0.000000 16 H 2.011783 3.460198 3.879428 1.110357 1.811924 17 C 2.642697 1.837436 2.658506 2.914593 3.247745 18 H 3.630096 2.442102 2.961493 4.000533 4.342494 19 H 2.829958 2.427780 3.578899 3.038650 2.977023 16 17 18 19 16 H 0.000000 17 C 3.937392 0.000000 18 H 4.993452 1.103801 0.000000 19 H 4.139383 1.105650 1.768976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614928 0.7922032 0.6623465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6356242991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000372 -0.000219 -0.000509 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771275800601E-01 A.U. after 15 cycles NFock= 14 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=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=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084743 0.000045875 0.000131576 2 6 0.000059845 0.000032487 0.000046890 3 6 0.000028938 -0.000055350 -0.000060902 4 6 -0.000024565 -0.000025439 -0.000093709 5 6 0.000036798 -0.000051878 -0.000033936 6 6 0.000049127 0.000039201 0.000080691 7 1 -0.000002058 0.000018338 0.000019572 8 1 0.000005013 0.000006946 0.000006411 9 1 0.000002308 -0.000008118 -0.000004887 10 1 0.000000378 0.000006138 0.000013442 11 8 0.000166778 0.000107375 0.000316784 12 16 -0.000102623 -0.000020850 0.000071760 13 8 -0.000147743 0.000237605 -0.000043981 14 6 -0.000119926 0.000010965 -0.000221678 15 1 -0.000008786 -0.000073006 -0.000196352 16 1 -0.000056552 -0.000143026 0.000090991 17 6 0.000019753 -0.000105200 -0.000085318 18 1 0.000002810 0.000003905 -0.000021411 19 1 0.000005762 -0.000025969 -0.000015944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316784 RMS 0.000090188 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 = 0.220384475 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 11.68585 # 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 2.811882 -1.073925 0.056611 2 6 0 1.581931 -1.392559 0.633129 3 6 0 0.534959 -0.456589 0.627729 4 6 0 0.729117 0.804222 0.031573 5 6 0 1.967467 1.111041 -0.552075 6 6 0 3.006120 0.179046 -0.536183 7 1 0 3.620240 -1.803790 0.062480 8 1 0 1.431249 -2.372464 1.082224 9 1 0 2.120190 2.080427 -1.025390 10 1 0 3.964174 0.423690 -0.991004 11 8 0 -1.698178 1.335879 -0.059035 12 16 0 -2.082287 -0.290238 0.004495 13 8 0 -1.800946 -0.991091 -1.243347 14 6 0 -0.356954 1.839526 0.018364 15 1 0 -0.342119 2.440966 0.952548 16 1 0 -0.277680 2.518385 -0.856903 17 6 0 -0.789805 -0.794583 1.208131 18 1 0 -0.892526 -1.869716 1.436402 19 1 0 -0.964660 -0.256083 2.158028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395235 0.000000 3 C 2.427274 1.404358 0.000000 4 C 2.804634 2.432079 1.408099 0.000000 5 C 2.420250 2.796670 2.429297 1.402959 0.000000 6 C 1.399667 2.421889 2.804525 2.428566 1.395589 7 H 1.089119 2.156259 3.413710 3.893748 3.406696 8 H 2.155049 1.088396 2.163442 3.418800 3.885007 9 H 3.405745 3.886134 3.417925 2.163551 1.089522 10 H 2.160584 3.407587 3.892905 3.414098 2.156838 11 O 5.114800 4.322336 2.944739 2.486490 3.705482 12 S 4.956791 3.877730 2.695565 3.017046 4.321326 13 O 4.793218 3.889242 3.040242 3.354070 4.370098 14 C 4.304786 3.818846 2.537514 1.500526 2.501804 15 H 4.806754 4.301153 3.044766 2.162099 3.060519 16 H 4.825411 4.579720 3.422716 2.177473 2.667250 17 C 3.791593 2.512635 1.485296 2.499517 3.785799 18 H 4.032338 2.644969 2.165315 3.428295 4.584595 19 H 4.398533 3.178368 2.151946 2.918037 4.220315 6 7 8 9 10 6 C 0.000000 7 H 2.160366 0.000000 8 H 3.407296 2.480917 0.000000 9 H 2.153937 4.303574 4.974426 0.000000 10 H 1.088385 2.487928 4.304935 2.479161 0.000000 11 O 4.867890 6.177205 4.984737 4.008507 5.810584 12 S 5.138525 5.900255 4.223991 4.933713 6.169312 13 O 4.997718 5.635151 4.214684 4.985683 5.941540 14 C 3.791435 5.393864 4.697907 2.698832 4.657850 15 H 4.306194 5.874561 5.131351 3.178866 5.137213 16 H 4.044590 5.892389 5.531823 2.443353 4.732764 17 C 4.289479 4.666852 2.727387 4.660726 5.377797 18 H 4.825759 4.717739 2.403773 5.544411 5.894026 19 H 4.818216 5.273332 3.372952 5.010961 5.888285 11 12 13 14 15 11 O 0.000000 12 S 1.672075 0.000000 13 O 2.613034 1.458580 0.000000 14 C 1.434759 2.740961 3.418980 0.000000 15 H 2.020746 3.374384 4.327719 1.111148 0.000000 16 H 2.013139 3.447750 3.845270 1.110508 1.812253 17 C 2.640023 1.836740 2.659091 2.922574 3.276358 18 H 3.627843 2.441442 2.962814 4.007012 4.372533 19 H 2.826263 2.426512 3.578962 3.055986 3.019075 16 17 18 19 16 H 0.000000 17 C 3.937308 0.000000 18 H 4.989260 1.103888 0.000000 19 H 4.154447 1.105831 1.769112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668477 0.7901088 0.6608109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5726162827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000346 -0.000229 -0.000541 Rot= 1.000000 0.000284 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771706476761E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069489 0.000039010 0.000112333 2 6 0.000049374 0.000029070 0.000038876 3 6 0.000024057 -0.000048192 -0.000051796 4 6 -0.000025683 -0.000011506 -0.000079717 5 6 0.000031742 -0.000044154 -0.000024713 6 6 0.000040163 0.000036256 0.000070906 7 1 -0.000002506 0.000015809 0.000016490 8 1 0.000003986 0.000006048 0.000005242 9 1 0.000002098 -0.000006792 -0.000003627 10 1 -0.000000473 0.000005463 0.000012019 11 8 0.000194959 0.000113157 0.000279372 12 16 -0.000085608 -0.000020633 0.000059947 13 8 -0.000124144 0.000214457 -0.000031624 14 6 -0.000128365 0.000018787 -0.000200325 15 1 -0.000015279 -0.000086597 -0.000204687 16 1 -0.000057898 -0.000149299 0.000110277 17 6 0.000016546 -0.000092398 -0.000073793 18 1 0.000002329 0.000005312 -0.000019394 19 1 0.000005212 -0.000023796 -0.000015785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279372 RMS 0.000084954 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 = 0.262873455 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 11.95164 # 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 2.817802 -1.070968 0.064992 2 6 0 1.586167 -1.391586 0.636476 3 6 0 0.535817 -0.459146 0.623654 4 6 0 0.728562 0.800437 0.024956 5 6 0 1.969003 1.109154 -0.553959 6 6 0 3.010670 0.180904 -0.530634 7 1 0 3.628505 -1.798115 0.077025 8 1 0 1.436606 -2.370563 1.088021 9 1 0 2.120913 2.077708 -1.029294 10 1 0 3.970042 0.427494 -0.981607 11 8 0 -1.700788 1.336036 -0.043568 12 16 0 -2.085164 -0.290356 0.007326 13 8 0 -1.807666 -0.980005 -1.247766 14 6 0 -0.357150 1.836284 0.001596 15 1 0 -0.329351 2.459448 0.921321 16 1 0 -0.286533 2.494229 -0.890408 17 6 0 -0.788559 -0.801886 1.202397 18 1 0 -0.889785 -1.878741 1.423518 19 1 0 -0.961695 -0.270131 2.156609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395103 0.000000 3 C 2.427732 1.404580 0.000000 4 C 2.805117 2.431956 1.407884 0.000000 5 C 2.420019 2.795961 2.429065 1.403261 0.000000 6 C 1.399698 2.421587 2.804808 2.429099 1.395443 7 H 1.089094 2.156245 3.414141 3.894208 3.406508 8 H 2.154817 1.088419 2.163464 3.418578 3.884324 9 H 3.405477 3.885453 3.417659 2.163679 1.089549 10 H 2.160652 3.407360 3.893186 3.414594 2.156780 11 O 5.120850 4.325096 2.944531 2.488634 3.712053 12 S 4.965053 3.884226 2.697756 3.017812 4.325498 13 O 4.809008 3.903571 3.043915 3.349962 4.371405 14 C 4.305398 3.820825 2.540343 1.500765 2.499670 15 H 4.806423 4.310547 3.058645 2.162167 3.046666 16 H 4.822895 4.575800 3.419220 2.176521 2.668160 17 C 3.791033 2.511441 1.485391 2.501092 3.786952 18 H 4.030420 2.643311 2.165034 3.428267 4.583732 19 H 4.393267 3.171761 2.151330 2.923530 4.223576 6 7 8 9 10 6 C 0.000000 7 H 2.160437 0.000000 8 H 3.407009 2.480772 0.000000 9 H 2.153646 4.303344 4.973772 0.000000 10 H 1.088383 2.488109 4.304739 2.478862 0.000000 11 O 4.875387 6.183753 4.986242 4.015860 5.819250 12 S 5.145776 5.909670 4.230606 4.936942 6.177282 13 O 5.007829 5.654762 4.232595 4.983079 5.952630 14 C 3.790220 5.394441 4.700579 2.694776 4.655746 15 H 4.296007 5.874036 5.145425 3.155062 5.121987 16 H 4.043818 5.889624 5.527169 2.447158 4.732668 17 C 4.289920 4.665768 2.724921 4.662353 5.378246 18 H 4.824355 4.715346 2.401363 5.543833 5.892475 19 H 4.817094 5.265865 3.362371 5.016453 5.887029 11 12 13 14 15 11 O 0.000000 12 S 1.671971 0.000000 13 O 2.612578 1.458724 0.000000 14 C 1.434451 2.740194 3.405347 0.000000 15 H 2.018392 3.388169 4.326684 1.111305 0.000000 16 H 2.014613 3.434372 3.809443 1.110653 1.812569 17 C 2.637290 1.836039 2.659624 2.930525 3.305476 18 H 3.625584 2.440799 2.964117 4.013349 4.402973 19 H 2.822554 2.425286 3.579016 3.073523 3.062091 16 17 18 19 16 H 0.000000 17 C 3.936526 0.000000 18 H 4.984079 1.103974 0.000000 19 H 4.169154 1.106011 1.769242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9721490 0.7881405 0.6593616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5161295539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000321 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772093721658E-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=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059066 0.000034368 0.000098942 2 6 0.000042376 0.000026482 0.000033345 3 6 0.000020388 -0.000043046 -0.000045460 4 6 -0.000026781 -0.000000505 -0.000070408 5 6 0.000027740 -0.000038215 -0.000018010 6 6 0.000034225 0.000034305 0.000064085 7 1 -0.000002595 0.000013891 0.000014338 8 1 0.000003327 0.000005356 0.000004436 9 1 0.000001879 -0.000005775 -0.000002727 10 1 -0.000001000 0.000004983 0.000011011 11 8 0.000217217 0.000118105 0.000249051 12 16 -0.000074021 -0.000019889 0.000052193 13 8 -0.000108830 0.000198257 -0.000022618 14 6 -0.000134461 0.000024632 -0.000184722 15 1 -0.000021151 -0.000099376 -0.000211356 16 1 -0.000058532 -0.000154002 0.000127617 17 6 0.000014289 -0.000083653 -0.000065885 18 1 0.000002002 0.000006367 -0.000018020 19 1 0.000004861 -0.000022285 -0.000015813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249051 RMS 0.000082193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301351676 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 12.21742 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001395 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 2.556670 -1.162763 -0.211528 2 6 0 1.470049 -1.393724 0.560311 3 6 0 0.531176 -0.326231 0.904006 4 6 0 0.805705 1.011692 0.374778 5 6 0 1.979779 1.183341 -0.479039 6 6 0 2.820231 0.158773 -0.747883 7 1 0 3.261050 -1.957322 -0.458029 8 1 0 1.256407 -2.385725 0.957415 9 1 0 2.153666 2.181473 -0.882198 10 1 0 3.702997 0.286994 -1.370609 11 8 0 -1.741063 1.136459 -0.436963 12 16 0 -2.028392 -0.270868 -0.276272 13 8 0 -1.777352 -1.375382 -1.139776 14 6 0 -0.071199 2.039845 0.556731 15 1 0 -0.847900 2.050689 1.313580 16 1 0 0.006169 2.972453 0.011633 17 6 0 -0.625448 -0.611221 1.579844 18 1 0 -0.860363 -1.616962 1.904002 19 1 0 -1.205351 0.140507 2.102389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352710 0.000000 3 C 2.459030 1.462584 0.000000 4 C 2.852698 2.502359 1.464748 0.000000 5 C 2.430754 2.825125 2.508001 1.461820 0.000000 6 C 1.450378 2.438157 2.864217 2.458893 1.352175 7 H 1.090064 2.135965 3.459453 3.941742 3.392029 8 H 2.133717 1.089680 2.184108 3.476354 3.914703 9 H 3.434549 3.915380 3.480169 2.182974 1.090432 10 H 2.181589 3.396957 3.950996 3.459171 2.137244 11 O 4.879318 4.208042 3.016741 2.675913 3.721375 12 S 4.671451 3.768258 2.819132 3.178196 4.268638 13 O 4.437409 3.665548 3.256848 3.829383 4.593437 14 C 4.213384 3.763622 2.466124 1.363512 2.452127 15 H 4.923751 4.219512 2.778371 2.166858 3.458547 16 H 4.863627 4.637617 3.457351 2.148421 2.708656 17 C 3.693113 2.458224 1.369582 2.476738 3.774475 18 H 4.044487 2.699289 2.145311 3.467583 4.646180 19 H 4.604946 3.448135 2.160901 2.790690 4.230405 6 7 8 9 10 6 C 0.000000 7 H 2.180870 0.000000 8 H 3.439194 2.491106 0.000000 9 H 2.133932 4.305327 5.004853 0.000000 10 H 1.087889 2.462737 4.306846 2.495600 0.000000 11 O 4.675248 5.881586 4.830620 4.056994 5.588476 12 S 4.890415 5.554760 4.096890 4.885768 5.861536 13 O 4.862611 5.117512 3.823963 5.307586 5.731580 14 C 3.687928 5.301977 4.637753 2.653413 4.586030 15 H 4.613476 6.007181 4.923081 3.721283 5.570112 16 H 4.051247 5.926003 5.582801 2.456893 4.773763 17 C 4.228937 4.590183 2.660387 4.645887 5.314828 18 H 4.871601 4.762466 2.442895 5.592441 5.930630 19 H 4.932514 5.559260 3.708513 4.935210 6.014570 11 12 13 14 15 11 O 0.000000 12 S 1.445319 0.000000 13 O 2.608564 1.424293 0.000000 14 C 2.142890 3.140683 4.177663 0.000000 15 H 2.167476 3.051363 4.315181 1.084529 0.000000 16 H 2.573894 3.839460 4.838425 1.082994 1.809461 17 C 2.892489 2.351438 3.050764 2.895186 2.684426 18 H 3.719822 2.816000 3.188073 3.976199 3.714891 19 H 2.779787 2.550423 3.624464 2.698675 2.097328 16 17 18 19 16 H 0.000000 17 C 3.962442 0.000000 18 H 5.039312 1.082487 0.000000 19 H 3.722762 1.083714 1.801964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6488034 0.8074844 0.6868417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7053417388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= -0.012951 0.005894 0.008294 Rot= 0.999984 -0.005560 0.000726 -0.000336 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553187980171E-02 A.U. after 18 cycles NFock= 17 Conv=0.83D-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=3.77D-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=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053837 -0.000006454 -0.000120588 2 6 -0.000071933 -0.000030483 0.000020146 3 6 0.000376999 0.000123626 0.000048263 4 6 0.000510636 -0.000050341 0.000191715 5 6 0.000102619 0.000096111 0.000056805 6 6 0.000070296 -0.000158386 -0.000077334 7 1 -0.000003704 -0.000004681 -0.000011995 8 1 0.000001016 -0.000006402 -0.000005258 9 1 0.000019879 -0.000000674 -0.000010100 10 1 -0.000005319 -0.000016939 -0.000019422 11 8 -0.001653223 -0.000036429 -0.000829326 12 16 -0.001150356 -0.000619711 -0.001536986 13 8 -0.000206029 -0.000368698 -0.000122004 14 6 0.000821837 0.000869576 0.000968224 15 1 0.000152270 0.000060157 -0.000101388 16 1 0.000221226 0.000095452 0.000199287 17 6 0.000591890 0.000097822 0.001218962 18 1 0.000089013 0.000010785 0.000128759 19 1 0.000079047 -0.000054331 0.000002240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653223 RMS 0.000470403 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 = 0.000005133 at pt 13 Maximum DWI gradient std dev = 0.103937262 at pt 14 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.26572 # 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 2.556322 -1.164020 -0.212235 2 6 0 1.470728 -1.394482 0.559605 3 6 0 0.532240 -0.325901 0.907172 4 6 0 0.808430 1.015223 0.377513 5 6 0 1.982882 1.183691 -0.479096 6 6 0 2.820658 0.158484 -0.749078 7 1 0 3.260383 -1.958408 -0.459988 8 1 0 1.256255 -2.386495 0.956394 9 1 0 2.157044 2.181633 -0.882728 10 1 0 3.702651 0.284742 -1.373412 11 8 0 -1.757225 1.132646 -0.444210 12 16 0 -2.033565 -0.272146 -0.283566 13 8 0 -1.779300 -1.378795 -1.141015 14 6 0 -0.055395 2.048330 0.568252 15 1 0 -0.847873 2.052411 1.307950 16 1 0 0.031184 2.986306 0.034216 17 6 0 -0.614153 -0.609952 1.593724 18 1 0 -0.850559 -1.614718 1.919105 19 1 0 -1.204640 0.143045 2.101687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351800 0.000000 3 C 2.460167 1.464045 0.000000 4 C 2.855176 2.505689 1.468139 0.000000 5 C 2.431419 2.826337 2.510970 1.463386 0.000000 6 C 1.451582 2.438579 2.866121 2.460136 1.351225 7 H 1.090017 2.135521 3.460777 3.944105 3.391926 8 H 2.133146 1.089738 2.184644 3.479559 3.915973 9 H 3.435459 3.916625 3.483024 2.183456 1.090477 10 H 2.182043 3.396738 3.952905 3.460615 2.136707 11 O 4.892359 4.220629 3.032366 2.696591 3.740618 12 S 4.676280 3.775003 2.829153 3.189245 4.276628 13 O 4.439187 3.668111 3.262955 3.838437 4.599836 14 C 4.213006 3.765911 2.469241 1.360105 2.449308 15 H 4.923914 4.221019 2.778795 2.164443 3.458523 16 H 4.864387 4.641080 3.461766 2.146423 2.705925 17 C 3.690581 2.455935 1.366109 2.478730 3.776020 18 H 4.043832 2.699096 2.144106 3.470639 4.648747 19 H 4.605159 3.449581 2.159521 2.790327 4.231275 6 7 8 9 10 6 C 0.000000 7 H 2.181321 0.000000 8 H 3.439900 2.491171 0.000000 9 H 2.133396 4.305346 5.006155 0.000000 10 H 1.087955 2.462045 4.306780 2.495570 0.000000 11 O 4.690304 5.893323 4.840156 4.076049 5.602910 12 S 4.895470 5.558821 4.102546 4.892978 5.865328 13 O 4.865846 5.118414 3.824811 5.313960 5.733512 14 C 3.684909 5.301473 4.640986 2.649150 4.582926 15 H 4.612639 6.007499 4.924919 3.720926 5.569706 16 H 4.048616 5.926395 5.587325 2.451033 4.770695 17 C 4.228136 4.587820 2.657201 4.648149 5.314053 18 H 4.872502 4.762148 2.441540 5.595375 5.931301 19 H 4.932558 5.560101 3.710293 4.935939 6.014807 11 12 13 14 15 11 O 0.000000 12 S 1.440699 0.000000 13 O 2.606408 1.422864 0.000000 14 C 2.181693 3.165970 4.199837 0.000000 15 H 2.177833 3.056527 4.317194 1.084062 0.000000 16 H 2.619801 3.870619 4.869613 1.082816 1.807568 17 C 2.914865 2.377617 3.070421 2.903492 2.687837 18 H 3.735681 2.837915 3.206642 3.984345 3.717708 19 H 2.786800 2.559088 3.627858 2.702277 2.098328 16 17 18 19 16 H 0.000000 17 C 3.972606 0.000000 18 H 5.049723 1.082273 0.000000 19 H 3.726370 1.083378 1.802343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396499 0.8038423 0.6845086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3109442638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000396 0.000185 0.000268 Rot= 1.000000 -0.000029 -0.000032 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584719303293E-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=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-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=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-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 0.000009376 -0.000096077 -0.000141769 2 6 0.000002497 -0.000061448 -0.000032377 3 6 0.000345307 0.000139854 0.000273179 4 6 0.000531853 0.000216985 0.000315350 5 6 0.000308650 0.000087135 0.000050168 6 6 0.000083260 -0.000130580 -0.000139049 7 1 -0.000008973 -0.000011040 -0.000022869 8 1 -0.000003404 -0.000008943 -0.000014022 9 1 0.000036225 0.000000375 -0.000007410 10 1 -0.000005814 -0.000024911 -0.000028822 11 8 -0.002645377 -0.000396376 -0.001222062 12 16 -0.001766530 -0.000640559 -0.002436913 13 8 -0.000329109 -0.000588029 -0.000203223 14 6 0.001664713 0.001151552 0.001442084 15 1 0.000110546 0.000058663 -0.000097678 16 1 0.000287230 0.000115957 0.000296342 17 6 0.001192729 0.000184138 0.001774432 18 1 0.000124998 0.000024834 0.000190445 19 1 0.000061822 -0.000021529 0.000004193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645377 RMS 0.000731388 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 = 0.000001796 at pt 14 Maximum DWI gradient std dev = 0.040745258 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.53144 # 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 2.555981 -1.165266 -0.213117 2 6 0 1.471374 -1.395082 0.558953 3 6 0 0.533666 -0.325305 0.910321 4 6 0 0.811492 1.018566 0.380289 5 6 0 1.986151 1.184062 -0.478921 6 6 0 2.821199 0.158046 -0.750287 7 1 0 3.259415 -1.959697 -0.462312 8 1 0 1.255868 -2.387161 0.955160 9 1 0 2.160716 2.181792 -0.883000 10 1 0 3.702319 0.282408 -1.376337 11 8 0 -1.773447 1.129239 -0.451327 12 16 0 -2.038897 -0.273586 -0.290999 13 8 0 -1.781313 -1.382469 -1.142329 14 6 0 -0.040062 2.056476 0.579733 15 1 0 -0.846771 2.054663 1.303373 16 1 0 0.056445 2.999984 0.057641 17 6 0 -0.602985 -0.608296 1.607537 18 1 0 -0.839925 -1.611966 1.935253 19 1 0 -1.203071 0.145725 2.101935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351029 0.000000 3 C 2.461179 1.465325 0.000000 4 C 2.857358 2.508597 1.471091 0.000000 5 C 2.432015 2.827395 2.513542 1.464737 0.000000 6 C 1.452599 2.438922 2.867761 2.461223 1.350427 7 H 1.089972 2.135149 3.461945 3.946182 3.391857 8 H 2.132650 1.089791 2.185140 3.482373 3.917083 9 H 3.436244 3.917709 3.485516 2.183896 1.090512 10 H 2.182414 3.396533 3.954552 3.461870 2.136251 11 O 4.905655 4.233406 3.048370 2.717673 3.760100 12 S 4.681246 3.781821 2.839705 3.200781 4.284981 13 O 4.441029 3.670762 3.269572 3.847853 4.606623 14 C 4.212799 3.768040 2.472111 1.357270 2.446916 15 H 4.924064 4.222404 2.779270 2.162271 3.458318 16 H 4.865213 4.644345 3.465884 2.144812 2.703560 17 C 3.688368 2.453880 1.363147 2.480637 3.777496 18 H 4.043169 2.698767 2.143067 3.473440 4.651098 19 H 4.605283 3.450729 2.158256 2.790050 4.232032 6 7 8 9 10 6 C 0.000000 7 H 2.181696 0.000000 8 H 3.440478 2.491215 0.000000 9 H 2.132932 4.305350 5.007286 0.000000 10 H 1.088015 2.461430 4.306692 2.495512 0.000000 11 O 4.705674 5.905197 4.849745 4.095345 5.617542 12 S 4.900794 5.562771 4.107991 4.900622 5.869297 13 O 4.869292 5.119038 3.825354 5.320790 5.735573 14 C 3.682364 5.301137 4.643953 2.645509 4.580278 15 H 4.611798 6.007786 4.926677 3.720399 5.569197 16 H 4.046384 5.926871 5.591555 2.445854 4.768009 17 C 4.227487 4.585705 2.654297 4.650312 5.313426 18 H 4.873284 4.761704 2.440053 5.598124 5.931885 19 H 4.932552 5.560750 3.711736 4.936645 6.014973 11 12 13 14 15 11 O 0.000000 12 S 1.436693 0.000000 13 O 2.605038 1.421525 0.000000 14 C 2.219792 3.191035 4.221824 0.000000 15 H 2.189546 3.063319 4.320729 1.083715 0.000000 16 H 2.665941 3.902341 4.901345 1.082636 1.805901 17 C 2.937334 2.403812 3.090237 2.911060 2.691337 18 H 3.752524 2.860942 3.226513 3.991827 3.720683 19 H 2.794956 2.569155 3.632490 2.705672 2.099689 16 17 18 19 16 H 0.000000 17 C 3.982048 0.000000 18 H 5.059544 1.082078 0.000000 19 H 3.729922 1.083088 1.802535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305243 0.8001167 0.6821162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9110801196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000424 0.000194 0.000306 Rot= 1.000000 -0.000032 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627206228791E-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=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.78D-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=2.03D-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 -0.000008533 -0.000141136 -0.000188194 2 6 0.000033899 -0.000056647 -0.000049338 3 6 0.000400702 0.000183628 0.000372643 4 6 0.000632351 0.000320632 0.000415246 5 6 0.000443886 0.000090428 0.000094494 6 6 0.000109882 -0.000149784 -0.000178042 7 1 -0.000014736 -0.000016835 -0.000032539 8 1 -0.000005826 -0.000007764 -0.000016843 9 1 0.000049350 0.000001046 -0.000001925 10 1 -0.000006984 -0.000031128 -0.000037583 11 8 -0.003218339 -0.000469256 -0.001403267 12 16 -0.002188726 -0.000769049 -0.003000456 13 8 -0.000410618 -0.000769575 -0.000269354 14 6 0.002027959 0.001285819 0.001701595 15 1 0.000110610 0.000065162 -0.000082209 16 1 0.000332644 0.000126429 0.000345856 17 6 0.001488895 0.000301853 0.002082035 18 1 0.000152803 0.000039905 0.000229353 19 1 0.000070782 -0.000003726 0.000018530 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218339 RMS 0.000886342 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 = 0.000001229 at pt 14 Maximum DWI gradient std dev = 0.022690048 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 0.79720 # 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 2.555629 -1.166543 -0.214253 2 6 0 1.472022 -1.395505 0.558371 3 6 0 0.535538 -0.324400 0.913479 4 6 0 0.815044 1.021769 0.383263 5 6 0 1.989725 1.184464 -0.478376 6 6 0 2.821876 0.157420 -0.751550 7 1 0 3.258087 -1.961256 -0.465101 8 1 0 1.255340 -2.387650 0.953894 9 1 0 2.164909 2.181994 -0.882757 10 1 0 3.701964 0.279931 -1.379509 11 8 0 -1.789843 1.126260 -0.458151 12 16 0 -2.044441 -0.275235 -0.298625 13 8 0 -1.783415 -1.386460 -1.143765 14 6 0 -0.025266 2.064218 0.591081 15 1 0 -0.844445 2.057472 1.300069 16 1 0 0.081616 3.013120 0.081253 17 6 0 -0.591964 -0.606064 1.621180 18 1 0 -0.828704 -1.608525 1.952121 19 1 0 -1.200433 0.148825 2.103211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350398 0.000000 3 C 2.462062 1.466414 0.000000 4 C 2.859261 2.511075 1.473575 0.000000 5 C 2.432538 2.828268 2.515669 1.465868 0.000000 6 C 1.453428 2.439175 2.869113 2.462169 1.349785 7 H 1.089928 2.134853 3.462955 3.947990 3.391825 8 H 2.132234 1.089836 2.185577 3.484770 3.918000 9 H 3.436896 3.918601 3.487596 2.184277 1.090540 10 H 2.182703 3.396336 3.955914 3.462946 2.135880 11 O 4.919305 4.246456 3.064830 2.739404 3.780071 12 S 4.686383 3.788794 2.850948 3.213074 4.293894 13 O 4.442933 3.673584 3.276853 3.857897 4.613998 14 C 4.212766 3.769963 2.474659 1.354994 2.444973 15 H 4.924220 4.223646 2.779770 2.160350 3.457966 16 H 4.865968 4.647240 3.469537 2.143503 2.701490 17 C 3.686501 2.452105 1.360675 2.482328 3.778789 18 H 4.042552 2.698380 2.142174 3.475869 4.653133 19 H 4.605305 3.451594 2.157082 2.789695 4.232523 6 7 8 9 10 6 C 0.000000 7 H 2.182000 0.000000 8 H 3.440924 2.491256 0.000000 9 H 2.132538 4.305345 5.008218 0.000000 10 H 1.088070 2.460912 4.306591 2.495424 0.000000 11 O 4.721514 5.917298 4.859483 4.115207 5.632505 12 S 4.906462 5.566614 4.113351 4.908952 5.873473 13 O 4.872998 5.119347 3.825779 5.328344 5.737753 14 C 3.680320 5.300979 4.646581 2.642525 4.578116 15 H 4.610992 6.008059 4.928290 3.719737 5.568628 16 H 4.044454 5.927301 5.595306 2.441352 4.765613 17 C 4.226945 4.583886 2.651764 4.652238 5.312903 18 H 4.873924 4.761223 2.438592 5.600561 5.932366 19 H 4.932414 5.561212 3.712877 4.937136 6.014983 11 12 13 14 15 11 O 0.000000 12 S 1.433338 0.000000 13 O 2.604587 1.420288 0.000000 14 C 2.257074 3.215849 4.243578 0.000000 15 H 2.202788 3.072025 4.326044 1.083404 0.000000 16 H 2.711744 3.934171 4.933084 1.082480 1.804539 17 C 2.959643 2.429978 3.110225 2.917646 2.694677 18 H 3.769914 2.884708 3.247352 3.998373 3.723568 19 H 2.804169 2.580890 3.638657 2.708558 2.101119 16 17 18 19 16 H 0.000000 17 C 3.990436 0.000000 18 H 5.068376 1.081894 0.000000 19 H 3.733115 1.082795 1.802579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214624 0.7962819 0.6796407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5050168536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000453 0.000205 0.000338 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675267644738E-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=2.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-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=6.39D-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=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-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 -0.000026058 -0.000170741 -0.000232555 2 6 0.000054644 -0.000037781 -0.000053821 3 6 0.000451386 0.000226431 0.000434180 4 6 0.000711459 0.000375519 0.000482578 5 6 0.000547202 0.000091651 0.000149168 6 6 0.000133663 -0.000166824 -0.000200727 7 1 -0.000020933 -0.000021745 -0.000041121 8 1 -0.000008095 -0.000005396 -0.000017947 9 1 0.000060371 0.000002065 0.000006052 10 1 -0.000007438 -0.000034861 -0.000042950 11 8 -0.003499004 -0.000481905 -0.001435881 12 16 -0.002421910 -0.000857465 -0.003289897 13 8 -0.000459103 -0.000882208 -0.000315500 14 6 0.002162631 0.001291674 0.001793028 15 1 0.000110155 0.000068579 -0.000058985 16 1 0.000345163 0.000122717 0.000362247 17 6 0.001620641 0.000413428 0.002181465 18 1 0.000166887 0.000053364 0.000247423 19 1 0.000078339 0.000013497 0.000033244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499004 RMS 0.000958730 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 = 0.000000842 at pt 33 Maximum DWI gradient std dev = 0.015932057 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 1.06296 # 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 2.555228 -1.167867 -0.215653 2 6 0 1.472678 -1.395759 0.557855 3 6 0 0.537831 -0.323196 0.916697 4 6 0 0.819079 1.024884 0.386448 5 6 0 1.993646 1.184909 -0.477461 6 6 0 2.822695 0.156634 -0.752859 7 1 0 3.256360 -1.963093 -0.468399 8 1 0 1.254680 -2.387958 0.952627 9 1 0 2.169696 2.182276 -0.881925 10 1 0 3.701627 0.277319 -1.382872 11 8 0 -1.806436 1.123579 -0.464669 12 16 0 -2.050176 -0.277073 -0.306405 13 8 0 -1.785608 -1.390701 -1.145327 14 6 0 -0.010944 2.071547 0.602264 15 1 0 -0.841024 2.060672 1.297988 16 1 0 0.106324 3.025542 0.104669 17 6 0 -0.581096 -0.603253 1.634576 18 1 0 -0.817137 -1.604404 1.969397 19 1 0 -1.196855 0.152428 2.105348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349875 0.000000 3 C 2.462839 1.467343 0.000000 4 C 2.860926 2.513182 1.475664 0.000000 5 C 2.432996 2.828981 2.517430 1.466818 0.000000 6 C 1.454109 2.439353 2.870236 2.462997 1.349264 7 H 1.089886 2.134617 3.463835 3.949571 3.391820 8 H 2.131883 1.089875 2.185956 3.486803 3.918749 9 H 3.437442 3.919328 3.489328 2.184602 1.090562 10 H 2.182932 3.396148 3.957049 3.463874 2.135576 11 O 4.933239 4.259719 3.081707 2.761788 3.800599 12 S 4.691641 3.795907 2.862846 3.226106 4.303388 13 O 4.444863 3.676586 3.284795 3.868563 4.621967 14 C 4.212841 3.771646 2.476856 1.353151 2.443422 15 H 4.924337 4.224681 2.780189 2.158635 3.457533 16 H 4.866664 4.649753 3.472699 2.142440 2.699776 17 C 3.684924 2.450588 1.358595 2.483776 3.779884 18 H 4.042011 2.698006 2.141404 3.477943 4.654877 19 H 4.605253 3.452249 2.155979 2.789228 4.232756 6 7 8 9 10 6 C 0.000000 7 H 2.182253 0.000000 8 H 3.441264 2.491294 0.000000 9 H 2.132203 4.305337 5.008978 0.000000 10 H 1.088118 2.460481 4.306484 2.495320 0.000000 11 O 4.737815 5.929542 4.869297 4.135767 5.647832 12 S 4.912463 5.570299 4.118625 4.918021 5.877871 13 O 4.876960 5.119308 3.826132 5.336663 5.740076 14 C 3.678689 5.300935 4.648843 2.640126 4.576374 15 H 4.610224 6.008275 4.929661 3.719037 5.568037 16 H 4.042853 5.927699 5.598547 2.437615 4.763581 17 C 4.226472 4.582329 2.649584 4.653901 5.312449 18 H 4.874455 4.760766 2.437254 5.602691 5.932774 19 H 4.932155 5.561540 3.713805 4.937382 6.014848 11 12 13 14 15 11 O 0.000000 12 S 1.430483 0.000000 13 O 2.604867 1.419138 0.000000 14 C 2.293640 3.240395 4.265052 0.000000 15 H 2.217459 3.082398 4.332897 1.083136 0.000000 16 H 2.756858 3.965696 4.964383 1.082340 1.803456 17 C 2.981650 2.456013 3.130301 2.923234 2.697657 18 H 3.787516 2.908860 3.268808 4.003950 3.726143 19 H 2.814198 2.594067 3.646199 2.710842 2.102342 16 17 18 19 16 H 0.000000 17 C 3.997664 0.000000 18 H 5.076061 1.081722 0.000000 19 H 3.735744 1.082516 1.802533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125339 0.7923496 0.6770899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0954070444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725264910130E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.55D-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 -0.000044091 -0.000188874 -0.000272524 2 6 0.000066758 -0.000013851 -0.000050173 3 6 0.000495415 0.000264316 0.000469049 4 6 0.000771828 0.000397644 0.000524987 5 6 0.000624023 0.000093097 0.000204708 6 6 0.000154405 -0.000179941 -0.000210263 7 1 -0.000027097 -0.000025605 -0.000048486 8 1 -0.000009942 -0.000002581 -0.000017723 9 1 0.000069556 0.000003359 0.000015040 10 1 -0.000007052 -0.000036742 -0.000045378 11 8 -0.003583509 -0.000465774 -0.001380018 12 16 -0.002519043 -0.000915393 -0.003378831 13 8 -0.000483252 -0.000936322 -0.000347466 14 6 0.002151858 0.001224581 0.001775954 15 1 0.000110654 0.000069348 -0.000035107 16 1 0.000335628 0.000111470 0.000355028 17 6 0.001639291 0.000509083 0.002146322 18 1 0.000170016 0.000064300 0.000249627 19 1 0.000084554 0.000027884 0.000045253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583509 RMS 0.000975514 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= -0.0002815417 Current lowest Hessian eigenvalue = 0.0000095068 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000566 at pt 67 Maximum DWI gradient std dev = 0.012470700 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 1.32873 # 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 2.554744 -1.169253 -0.217332 2 6 0 1.473344 -1.395854 0.557408 3 6 0 0.540534 -0.321700 0.920018 4 6 0 0.823604 1.027952 0.389854 5 6 0 1.997958 1.185407 -0.476168 6 6 0 2.823664 0.155707 -0.754203 7 1 0 3.254191 -1.965215 -0.472250 8 1 0 1.253898 -2.388084 0.951389 9 1 0 2.175152 2.182668 -0.880433 10 1 0 3.701351 0.274575 -1.386369 11 8 0 -1.823250 1.121093 -0.470873 12 16 0 -2.056089 -0.279092 -0.314295 13 8 0 -1.787894 -1.395129 -1.147028 14 6 0 0.002954 2.078470 0.613241 15 1 0 -0.836607 2.064143 1.297071 16 1 0 0.130287 3.037149 0.127548 17 6 0 -0.570394 -0.599868 1.647657 18 1 0 -0.805449 -1.599622 1.986795 19 1 0 -1.192438 0.156589 2.108206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349442 0.000000 3 C 2.463524 1.468137 0.000000 4 C 2.862382 2.514969 1.477418 0.000000 5 C 2.433398 2.829559 2.518888 1.467616 0.000000 6 C 1.454671 2.439473 2.871171 2.463721 1.348842 7 H 1.089846 2.134428 3.464605 3.950952 3.391836 8 H 2.131586 1.089908 2.186279 3.488521 3.919360 9 H 3.437902 3.919916 3.490768 2.184875 1.090577 10 H 2.183116 3.395970 3.957996 3.464675 2.135328 11 O 4.947403 4.273162 3.098985 2.784846 3.821753 12 S 4.696975 3.803147 2.875377 3.239880 4.313498 13 O 4.446781 3.679780 3.293403 3.879852 4.630540 14 C 4.212978 3.773074 2.478693 1.351649 2.442216 15 H 4.924380 4.225465 2.780455 2.157089 3.457067 16 H 4.867315 4.651892 3.475368 2.141581 2.698448 17 C 3.683595 2.449307 1.356833 2.484974 3.780777 18 H 4.041570 2.697697 2.140739 3.479681 4.656358 19 H 4.605144 3.452745 2.154934 2.788625 4.232739 6 7 8 9 10 6 C 0.000000 7 H 2.182467 0.000000 8 H 3.441524 2.491332 0.000000 9 H 2.131918 4.305331 5.009597 0.000000 10 H 1.088162 2.460127 4.306378 2.495210 0.000000 11 O 4.754583 5.941860 4.879139 4.157150 5.663563 12 S 4.918797 5.573781 4.123812 4.927898 5.882517 13 O 4.881175 5.118881 3.826463 5.345787 5.742561 14 C 3.677408 5.300964 4.650732 2.638250 4.574999 15 H 4.609494 6.008398 4.930723 3.718368 5.567447 16 H 4.041593 5.928084 5.601284 2.434674 4.761960 17 C 4.226045 4.581008 2.647745 4.655295 5.312040 18 H 4.874907 4.760382 2.436114 5.604524 5.933135 19 H 4.931781 5.561772 3.714586 4.937369 6.014577 11 12 13 14 15 11 O 0.000000 12 S 1.428023 0.000000 13 O 2.605726 1.418066 0.000000 14 C 2.329570 3.264671 4.286207 0.000000 15 H 2.233480 3.094250 4.341097 1.082908 0.000000 16 H 2.801015 3.996614 4.994903 1.082210 1.802612 17 C 3.003252 2.481822 3.150399 2.927838 2.700135 18 H 3.805041 2.933072 3.290572 4.008556 3.728251 19 H 2.824861 2.608491 3.654990 2.712472 2.103168 16 17 18 19 16 H 0.000000 17 C 4.003696 0.000000 18 H 5.082524 1.081561 0.000000 19 H 3.737677 1.082253 1.802437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037892 0.7883285 0.6744670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6840439144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774833461423E-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=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-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 -0.000062971 -0.000198947 -0.000305627 2 6 0.000072911 0.000009561 -0.000042436 3 6 0.000528787 0.000293989 0.000486436 4 6 0.000812860 0.000400540 0.000547981 5 6 0.000679534 0.000094781 0.000254703 6 6 0.000171441 -0.000187120 -0.000209240 7 1 -0.000032875 -0.000028329 -0.000054496 8 1 -0.000011313 0.000000191 -0.000016626 9 1 0.000077006 0.000004755 0.000023994 10 1 -0.000005933 -0.000037212 -0.000045329 11 8 -0.003538892 -0.000442998 -0.001275780 12 16 -0.002520095 -0.000946592 -0.003323118 13 8 -0.000489188 -0.000942190 -0.000369653 14 6 0.002057123 0.001120532 0.001689516 15 1 0.000110050 0.000067694 -0.000013359 16 1 0.000312480 0.000097384 0.000331839 17 6 0.001586044 0.000582377 0.002027365 18 1 0.000164704 0.000072059 0.000240107 19 1 0.000088327 0.000039526 0.000053723 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538892 RMS 0.000955792 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 = 0.000000369 at pt 33 Maximum DWI gradient std dev = 0.010567304 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 1.59450 # 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 2.554148 -1.170709 -0.219296 2 6 0 1.474020 -1.395802 0.557027 3 6 0 0.543635 -0.319923 0.923476 4 6 0 0.828621 1.031008 0.393490 5 6 0 2.002698 1.185970 -0.474494 6 6 0 2.824793 0.154657 -0.755566 7 1 0 3.251541 -1.967623 -0.476693 8 1 0 1.252998 -2.388037 0.950195 9 1 0 2.181343 2.183198 -0.878229 10 1 0 3.701180 0.271707 -1.389939 11 8 0 -1.840301 1.118716 -0.476768 12 16 0 -2.062171 -0.281291 -0.322240 13 8 0 -1.790269 -1.399677 -1.148891 14 6 0 0.016471 2.085011 0.623966 15 1 0 -0.831290 2.067803 1.297225 16 1 0 0.153313 3.047906 0.149602 17 6 0 -0.559879 -0.595931 1.660365 18 1 0 -0.793842 -1.594223 2.004047 19 1 0 -1.187276 0.161334 2.111661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349081 0.000000 3 C 2.464128 1.468815 0.000000 4 C 2.863652 2.516483 1.478889 0.000000 5 C 2.433754 2.830032 2.520098 1.468286 0.000000 6 C 1.455139 2.439551 2.871948 2.464350 1.348498 7 H 1.089808 2.134276 3.465276 3.952157 3.391867 8 H 2.131335 1.089937 2.186551 3.489969 3.919861 9 H 3.438294 3.920396 3.491968 2.185102 1.090587 10 H 2.183266 3.395806 3.958788 3.465364 2.135125 11 O 4.961748 4.286754 3.116652 2.808592 3.843588 12 S 4.702346 3.810497 2.888516 3.254393 4.324256 13 O 4.448655 3.683172 3.302678 3.891754 4.639717 14 C 4.213147 3.774253 2.480185 1.350419 2.441308 15 H 4.924326 4.225980 2.780529 2.155687 3.456603 16 H 4.867937 4.653687 3.477572 2.140889 2.697504 17 C 3.682480 2.448243 1.355334 2.485927 3.781480 18 H 4.041245 2.697488 2.140169 3.481109 4.657604 19 H 4.604992 3.453123 2.153937 2.787882 4.232494 6 7 8 9 10 6 C 0.000000 7 H 2.182650 0.000000 8 H 3.441722 2.491371 0.000000 9 H 2.131678 4.305330 5.010104 0.000000 10 H 1.088202 2.459836 4.306281 2.495105 0.000000 11 O 4.771818 5.954187 4.888971 4.179464 5.679729 12 S 4.925468 5.577016 4.128900 4.938647 5.887444 13 O 4.885638 5.118033 3.826812 5.355740 5.745228 14 C 3.676418 5.301035 4.652267 2.636836 4.573944 15 H 4.608799 6.008407 4.931450 3.717779 5.566875 16 H 4.040672 5.928474 5.603547 2.432502 4.760760 17 C 4.225649 4.579899 2.646225 4.656427 5.311663 18 H 4.875302 4.760107 2.435221 5.606082 5.933470 19 H 4.931301 5.561936 3.715270 4.937101 6.014182 11 12 13 14 15 11 O 0.000000 12 S 1.425877 0.000000 13 O 2.607020 1.417064 0.000000 14 C 2.364941 3.288684 4.307016 0.000000 15 H 2.250760 3.107406 4.350464 1.082716 0.000000 16 H 2.844049 4.026730 5.024400 1.082088 1.801967 17 C 3.024373 2.507310 3.170455 2.931510 2.702038 18 H 3.822246 2.957036 3.312360 4.012231 3.729804 19 H 2.836016 2.623972 3.664908 2.713444 2.103486 16 17 18 19 16 H 0.000000 17 C 4.008565 0.000000 18 H 5.087773 1.081408 0.000000 19 H 3.738870 1.082010 1.802319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952661 0.7842273 0.6717738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2722767347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822496617849E-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=7.03D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.89D-08 Max=6.43D-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 -0.000081698 -0.000203018 -0.000330452 2 6 0.000074735 0.000029793 -0.000033445 3 6 0.000550220 0.000314461 0.000491077 4 6 0.000835621 0.000392159 0.000555580 5 6 0.000717285 0.000096317 0.000296258 6 6 0.000184733 -0.000188304 -0.000199863 7 1 -0.000038005 -0.000029915 -0.000059029 8 1 -0.000012277 0.000002658 -0.000015098 9 1 0.000082763 0.000006026 0.000032181 10 1 -0.000004292 -0.000036635 -0.000043378 11 8 -0.003411821 -0.000422195 -0.001149719 12 16 -0.002456520 -0.000957150 -0.003166247 13 8 -0.000481452 -0.000911303 -0.000385639 14 6 0.001917841 0.001003358 0.001561272 15 1 0.000107869 0.000064448 0.000004568 16 1 0.000282465 0.000083373 0.000299335 17 6 0.001489392 0.000631087 0.001861012 18 1 0.000153594 0.000076482 0.000222790 19 1 0.000089549 0.000048356 0.000058796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411821 RMS 0.000913076 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 = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009182404 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 1.86028 # 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 2.553417 -1.172240 -0.221549 2 6 0 1.474702 -1.395614 0.556708 3 6 0 0.547122 -0.317874 0.927088 4 6 0 0.834127 1.034079 0.397355 5 6 0 2.007893 1.186608 -0.472434 6 6 0 2.826093 0.153502 -0.756925 7 1 0 3.248383 -1.970315 -0.481748 8 1 0 1.251979 -2.387824 0.949050 9 1 0 2.188324 2.183880 -0.875279 10 1 0 3.701155 0.268720 -1.393520 11 8 0 -1.857601 1.116373 -0.482363 12 16 0 -2.068414 -0.283674 -0.330179 13 8 0 -1.792725 -1.404280 -1.150940 14 6 0 0.029654 2.091212 0.634384 15 1 0 -0.825172 2.071610 1.298324 16 1 0 0.175307 3.057833 0.170604 17 6 0 -0.549570 -0.591482 1.672650 18 1 0 -0.782490 -1.588273 2.020916 19 1 0 -1.181460 0.166656 2.115608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348780 0.000000 3 C 2.464656 1.469391 0.000000 4 C 2.864759 2.517765 1.480124 0.000000 5 C 2.434071 2.830424 2.521107 1.468851 0.000000 6 C 1.455531 2.439601 2.872596 2.464895 1.348219 7 H 1.089773 2.134155 3.465861 3.953206 3.391912 8 H 2.131124 1.089962 2.186778 3.491187 3.920278 9 H 3.438633 3.920794 3.492971 2.185289 1.090592 10 H 2.183388 3.395658 3.959449 3.465956 2.134959 11 O 4.976229 4.300464 3.134695 2.833033 3.866145 12 S 4.707725 3.817938 2.902227 3.269637 4.335695 13 O 4.450456 3.686762 3.312606 3.904249 4.649491 14 C 4.213327 3.775203 2.481360 1.349404 2.440652 15 H 4.924169 4.226234 2.780403 2.154411 3.456164 16 H 4.868542 4.655179 3.479355 2.140336 2.696915 17 C 3.681548 2.447372 1.354052 2.486653 3.782010 18 H 4.041041 2.697395 2.139683 3.482260 4.658647 19 H 4.604808 3.453412 2.152985 2.787007 4.232048 6 7 8 9 10 6 C 0.000000 7 H 2.182808 0.000000 8 H 3.441878 2.491410 0.000000 9 H 2.131476 4.305337 5.010528 0.000000 10 H 1.088237 2.459596 4.306196 2.495008 0.000000 11 O 4.789519 5.966466 4.898758 4.202792 5.696357 12 S 4.932488 5.579970 4.133871 4.950331 5.892687 13 O 4.890339 5.116735 3.827210 5.366529 5.748086 14 C 3.675668 5.301129 4.653478 2.635816 4.573159 15 H 4.608137 6.008299 4.931845 3.717299 5.566333 16 H 4.040063 5.928881 5.605388 2.431029 4.759961 17 C 4.225273 4.578979 2.644999 4.657320 5.311309 18 H 4.875660 4.759960 2.434593 5.607390 5.933791 19 H 4.930730 5.562051 3.715892 4.936602 6.013678 11 12 13 14 15 11 O 0.000000 12 S 1.423986 0.000000 13 O 2.608620 1.416125 0.000000 14 C 2.399826 3.312455 4.327460 0.000000 15 H 2.269192 3.121703 4.360832 1.082557 0.000000 16 H 2.885887 4.055951 5.052730 1.081971 1.801484 17 C 3.044962 2.532381 3.190413 2.934339 2.703356 18 H 3.838930 2.980474 3.333931 4.015055 3.730778 19 H 2.847557 2.640333 3.675842 2.713805 2.103269 16 17 18 19 16 H 0.000000 17 C 4.012366 0.000000 18 H 5.091888 1.081265 0.000000 19 H 3.739352 1.081790 1.802199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869934 0.7800552 0.6690108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8611083595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867395092149E-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=3.66D-07 Max=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.74D-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 -0.000098832 -0.000202304 -0.000346292 2 6 0.000073151 0.000045903 -0.000025279 3 6 0.000559533 0.000326061 0.000485250 4 6 0.000841818 0.000377248 0.000550758 5 6 0.000739966 0.000097157 0.000328404 6 6 0.000194623 -0.000184344 -0.000184054 7 1 -0.000042280 -0.000030414 -0.000061972 8 1 -0.000012957 0.000004706 -0.000013502 9 1 0.000086870 0.000006973 0.000039166 10 1 -0.000002320 -0.000035308 -0.000040068 11 8 -0.003234951 -0.000406073 -0.001018447 12 16 -0.002351875 -0.000952605 -0.002942643 13 8 -0.000463684 -0.000854451 -0.000397649 14 6 0.001759502 0.000887859 0.001410837 15 1 0.000104153 0.000060465 0.000017985 16 1 0.000250450 0.000070900 0.000262727 17 6 0.001369273 0.000655986 0.001672745 18 1 0.000139056 0.000077787 0.000201009 19 1 0.000088503 0.000054456 0.000061025 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234951 RMS 0.000856916 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008109558 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.12605 # 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 2.552537 -1.173846 -0.224082 2 6 0 1.475380 -1.395303 0.556441 3 6 0 0.550970 -0.315568 0.930857 4 6 0 0.840110 1.037190 0.401439 5 6 0 2.013567 1.187326 -0.469985 6 6 0 2.827577 0.152257 -0.758254 7 1 0 3.244705 -1.973279 -0.487413 8 1 0 1.250832 -2.387456 0.947945 9 1 0 2.196136 2.184724 -0.871560 10 1 0 3.701317 0.265627 -1.397048 11 8 0 -1.875153 1.114002 -0.487671 12 16 0 -2.074815 -0.286248 -0.338043 13 8 0 -1.795251 -1.408873 -1.153204 14 6 0 0.042549 2.097125 0.644439 15 1 0 -0.818349 2.075555 1.300211 16 1 0 0.196262 3.066988 0.190393 17 6 0 -0.539489 -0.586572 1.684469 18 1 0 -0.771530 -1.581850 2.037203 19 1 0 -1.175074 0.172523 2.119959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348527 0.000000 3 C 2.465115 1.469880 0.000000 4 C 2.865722 2.518852 1.481161 0.000000 5 C 2.434357 2.830755 2.521952 1.469328 0.000000 6 C 1.455863 2.439632 2.873133 2.465364 1.347991 7 H 1.089740 2.134057 3.466367 3.954119 3.391966 8 H 2.130946 1.089984 2.186966 3.492214 3.920633 9 H 3.438931 3.921131 3.493814 2.185445 1.090594 10 H 2.183490 3.395527 3.960001 3.466464 2.134824 11 O 4.990808 4.314261 3.153088 2.858158 3.889452 12 S 4.713089 3.825440 2.916456 3.285592 4.347839 13 O 4.452164 3.690541 3.323158 3.917303 4.659843 14 C 4.213505 3.775951 2.482261 1.348561 2.440203 15 H 4.923915 4.226256 2.780094 2.153248 3.455762 16 H 4.869137 4.656412 3.480774 2.139897 2.696632 17 C 3.680771 2.446669 1.352950 2.487179 3.782391 18 H 4.040952 2.697417 2.139270 3.483170 4.659517 19 H 4.604598 3.453632 2.152075 2.786023 4.231439 6 7 8 9 10 6 C 0.000000 7 H 2.182946 0.000000 8 H 3.442003 2.491451 0.000000 9 H 2.131309 4.305352 5.010891 0.000000 10 H 1.088270 2.459396 4.306126 2.494923 0.000000 11 O 4.807685 5.978650 4.908460 4.227198 5.713469 12 S 4.939870 5.582623 4.138691 4.963000 5.898285 13 O 4.895268 5.114977 3.827672 5.378143 5.751145 14 C 3.675112 5.301235 4.654410 2.635121 4.572597 15 H 4.607508 6.008083 4.931943 3.716937 5.565826 16 H 4.039729 5.929310 5.606867 2.430150 4.759517 17 C 4.224914 4.578226 2.644031 4.658004 5.310972 18 H 4.875990 4.759942 2.434221 5.608477 5.934106 19 H 4.930085 5.562132 3.716468 4.935909 6.013085 11 12 13 14 15 11 O 0.000000 12 S 1.422306 0.000000 13 O 2.610405 1.415249 0.000000 14 C 2.434294 3.336011 4.347534 0.000000 15 H 2.288655 3.136989 4.372050 1.082426 0.000000 16 H 2.926548 4.084266 5.079833 1.081859 1.801131 17 C 3.064986 2.556946 3.210219 2.936436 2.704132 18 H 3.854943 3.003153 3.355089 4.017135 3.731213 19 H 2.859410 2.657401 3.687686 2.713643 2.102562 16 17 18 19 16 H 0.000000 17 C 4.015232 0.000000 18 H 5.094999 1.081130 0.000000 19 H 3.739213 1.081594 1.802088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789937 0.7758214 0.6661781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4513099804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909093237385E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-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=7.44D-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=6.71D-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 -0.000113012 -0.000197685 -0.000352983 2 6 0.000068665 0.000057884 -0.000019469 3 6 0.000557200 0.000329749 0.000470236 4 6 0.000833542 0.000358726 0.000535782 5 6 0.000749861 0.000096798 0.000351139 6 6 0.000201727 -0.000176381 -0.000163454 7 1 -0.000045547 -0.000029925 -0.000063262 8 1 -0.000013489 0.000006317 -0.000012126 9 1 0.000089409 0.000007462 0.000044723 10 1 -0.000000164 -0.000033473 -0.000035860 11 8 -0.003031160 -0.000394496 -0.000891582 12 16 -0.002223264 -0.000937304 -0.002679606 13 8 -0.000438901 -0.000781273 -0.000406814 14 6 0.001598165 0.000782219 0.001252262 15 1 0.000099246 0.000056408 0.000026915 16 1 0.000219573 0.000060462 0.000225815 17 6 0.001239461 0.000659991 0.001479831 18 1 0.000123026 0.000076486 0.000177384 19 1 0.000085661 0.000058034 0.000061067 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031160 RMS 0.000794026 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007255316 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 2.39183 # 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 2.551502 -1.175523 -0.226875 2 6 0 1.476040 -1.394879 0.556206 3 6 0 0.555146 -0.313020 0.934764 4 6 0 0.846549 1.040356 0.405723 5 6 0 2.019734 1.188128 -0.467152 6 6 0 2.829261 0.150937 -0.759521 7 1 0 3.240515 -1.976496 -0.493657 8 1 0 1.249536 -2.386947 0.946851 9 1 0 2.204802 2.185728 -0.867072 10 1 0 3.701710 0.262438 -1.400454 11 8 0 -1.892957 1.111548 -0.492706 12 16 0 -2.081369 -0.289023 -0.345765 13 8 0 -1.797834 -1.413395 -1.155713 14 6 0 0.055203 2.102810 0.654080 15 1 0 -0.810913 2.079657 1.302714 16 1 0 0.216240 3.075459 0.208871 17 6 0 -0.529656 -0.581260 1.695789 18 1 0 -0.761063 -1.575039 2.052751 19 1 0 -1.168201 0.178885 2.124640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348315 0.000000 3 C 2.465513 1.470296 0.000000 4 C 2.866560 2.519777 1.482035 0.000000 5 C 2.434616 2.831041 2.522664 1.469732 0.000000 6 C 1.456145 2.439651 2.873579 2.465767 1.347805 7 H 1.089710 2.133978 3.466805 3.954915 3.392027 8 H 2.130797 1.090003 2.187120 3.493082 3.920940 9 H 3.439195 3.921424 3.494527 2.185575 1.090593 10 H 2.183575 3.395413 3.960462 3.466898 2.134713 11 O 5.005455 4.328110 3.171794 2.883945 3.913524 12 S 4.718423 3.832966 2.931134 3.302224 4.360706 13 O 4.453768 3.694490 3.334282 3.930870 4.670745 14 C 4.213676 3.776531 2.482935 1.347857 2.439916 15 H 4.923584 4.226089 2.779642 2.152189 3.455403 16 H 4.869720 4.657431 3.481892 2.139553 2.696593 17 C 3.680125 2.446107 1.352001 2.487538 3.782649 18 H 4.040964 2.697542 2.138923 3.483878 4.660240 19 H 4.604371 3.453799 2.151209 2.784964 4.230708 6 7 8 9 10 6 C 0.000000 7 H 2.183068 0.000000 8 H 3.442106 2.491491 0.000000 9 H 2.131171 4.305374 5.011208 0.000000 10 H 1.088299 2.459229 4.306070 2.494850 0.000000 11 O 4.826314 5.990705 4.918034 4.252722 5.731082 12 S 4.947631 5.584970 4.143317 4.976687 5.904277 13 O 4.900419 5.112764 3.828191 5.390556 5.754416 14 C 3.674708 5.301344 4.655112 2.634684 4.572210 15 H 4.606912 6.007777 4.931799 3.716687 5.565355 16 H 4.039615 5.929758 5.608047 2.429744 4.759361 17 C 4.224569 4.577613 2.643282 4.658512 5.310651 18 H 4.876299 4.760040 2.434074 5.609375 5.934416 19 H 4.929388 5.562186 3.717006 4.935070 6.012429 11 12 13 14 15 11 O 0.000000 12 S 1.420806 0.000000 13 O 2.612272 1.414434 0.000000 14 C 2.468410 3.359389 4.367241 0.000000 15 H 2.309023 3.153123 4.383981 1.082321 0.000000 16 H 2.966121 4.111736 5.105722 1.081753 1.800877 17 C 3.084428 2.580922 3.229828 2.937932 2.704457 18 H 3.870179 3.024884 3.375687 4.018600 3.731199 19 H 2.871521 2.675017 3.700339 2.713070 2.101465 16 17 18 19 16 H 0.000000 17 C 4.017322 0.000000 18 H 5.097269 1.081004 0.000000 19 H 3.738582 1.081421 1.801993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712858 0.7715359 0.6632757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0435018494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947440087901E-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=1.89D-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=3.27D-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=9.80D-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 -0.000123210 -0.000189852 -0.000350905 2 6 0.000061550 0.000066158 -0.000016980 3 6 0.000544280 0.000326818 0.000447077 4 6 0.000813155 0.000338399 0.000512570 5 6 0.000748996 0.000094937 0.000364920 6 6 0.000206819 -0.000165571 -0.000139435 7 1 -0.000047717 -0.000028589 -0.000062931 8 1 -0.000014020 0.000007518 -0.000011168 9 1 0.000090491 0.000007424 0.000048784 10 1 0.000002082 -0.000031322 -0.000031107 11 8 -0.002816389 -0.000386263 -0.000773967 12 16 -0.002082625 -0.000914448 -0.002398719 13 8 -0.000409709 -0.000699728 -0.000413339 14 6 0.001443439 0.000689920 0.001095476 15 1 0.000093578 0.000052666 0.000031897 16 1 0.000191567 0.000051988 0.000191094 17 6 0.001109235 0.000647257 0.001293385 18 1 0.000106929 0.000073239 0.000153819 19 1 0.000081548 0.000059451 0.000059530 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816389 RMS 0.000729064 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 = 0.006582642 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 2.65761 # 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 2.550319 -1.177261 -0.229896 2 6 0 1.476659 -1.394353 0.555975 3 6 0 0.559606 -0.310248 0.938776 4 6 0 0.853414 1.043588 0.410176 5 6 0 2.026399 1.189009 -0.463942 6 6 0 2.831165 0.149558 -0.760687 7 1 0 3.235840 -1.979937 -0.500416 8 1 0 1.248061 -2.386310 0.945724 9 1 0 2.214332 2.186881 -0.861833 10 1 0 3.702382 0.259167 -1.403667 11 8 0 -1.911009 1.108969 -0.497479 12 16 0 -2.088071 -0.292005 -0.353277 13 8 0 -1.800460 -1.417794 -1.158492 14 6 0 0.067665 2.108329 0.663264 15 1 0 -0.802950 2.083953 1.305658 16 1 0 0.235356 3.083347 0.226005 17 6 0 -0.520090 -0.575606 1.706586 18 1 0 -0.751155 -1.567928 2.067447 19 1 0 -1.160914 0.185679 2.129590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.465856 1.470648 0.000000 4 C 2.867290 2.520565 1.482772 0.000000 5 C 2.434852 2.831290 2.523266 1.470076 0.000000 6 C 1.456387 2.439661 2.873948 2.466113 1.347652 7 H 1.089683 2.133914 3.467184 3.955609 3.392093 8 H 2.130671 1.090019 2.187248 3.493818 3.921209 9 H 3.439431 3.921680 3.495134 2.185686 1.090589 10 H 2.183646 3.395315 3.960847 3.467270 2.134621 11 O 5.020150 4.341968 3.190760 2.910352 3.938364 12 S 4.723724 3.840471 2.946172 3.319489 4.374301 13 O 4.455269 3.698575 3.345908 3.944891 4.682164 14 C 4.213836 3.776977 2.483431 1.347266 2.439750 15 H 4.923196 4.225784 2.779093 2.151229 3.455086 16 H 4.870286 4.658273 3.482767 2.139282 2.696734 17 C 3.679587 2.445661 1.351180 2.487766 3.782811 18 H 4.041056 2.697745 2.138632 3.484423 4.660840 19 H 4.604132 3.453920 2.150389 2.783866 4.229899 6 7 8 9 10 6 C 0.000000 7 H 2.183175 0.000000 8 H 3.442192 2.491531 0.000000 9 H 2.131056 4.305400 5.011489 0.000000 10 H 1.088327 2.459087 4.306028 2.494786 0.000000 11 O 4.845407 6.002617 4.927427 4.279380 5.749218 12 S 4.955789 5.587020 4.147685 4.991411 5.910707 13 O 4.905791 5.110126 3.828737 5.403725 5.757914 14 C 3.674419 5.301453 4.655631 2.634439 4.571954 15 H 4.606350 6.007406 4.931475 3.716531 5.564916 16 H 4.039667 5.930214 5.608986 2.429689 4.759421 17 C 4.224240 4.577118 2.642710 4.658881 5.310346 18 H 4.876588 4.760231 2.434106 5.610114 5.934719 19 H 4.928662 5.562218 3.717503 4.934137 6.011734 11 12 13 14 15 11 O 0.000000 12 S 1.419462 0.000000 13 O 2.614132 1.413679 0.000000 14 C 2.502239 3.382626 4.386596 0.000000 15 H 2.330169 3.169981 4.396508 1.082236 0.000000 16 H 3.004743 4.138464 5.130462 1.081654 1.800700 17 C 3.103281 2.604233 3.249199 2.938960 2.704442 18 H 3.884570 3.045526 3.395624 4.019584 3.730849 19 H 2.883851 2.693034 3.713708 2.712213 2.100106 16 17 18 19 16 H 0.000000 17 C 4.018800 0.000000 18 H 5.098869 1.080886 0.000000 19 H 3.737604 1.081270 1.801916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638864 0.7672086 0.6603037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6382262709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982469576769E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-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=9.56D-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 -0.000128860 -0.000179444 -0.000340973 2 6 0.000052014 0.000071263 -0.000018219 3 6 0.000522358 0.000318634 0.000417007 4 6 0.000783182 0.000317345 0.000482849 5 6 0.000739196 0.000091529 0.000370478 6 6 0.000210694 -0.000152996 -0.000113136 7 1 -0.000048762 -0.000026581 -0.000061110 8 1 -0.000014645 0.000008365 -0.000010749 9 1 0.000090258 0.000006867 0.000051380 10 1 0.000004382 -0.000029006 -0.000026062 11 8 -0.002601524 -0.000379911 -0.000667389 12 16 -0.001938026 -0.000886174 -0.002116500 13 8 -0.000378284 -0.000616157 -0.000416972 14 6 0.001300432 0.000611409 0.000947207 15 1 0.000087556 0.000049379 0.000033754 16 1 0.000167145 0.000045161 0.000159972 17 6 0.000984562 0.000622412 0.001119965 18 1 0.000091701 0.000068739 0.000131572 19 1 0.000076620 0.000059165 0.000056925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601524 RMS 0.000665162 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 = 0.006080892 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 2.92338 # 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 2.549004 -1.179048 -0.233103 2 6 0 1.477211 -1.393734 0.555709 3 6 0 0.564297 -0.307270 0.942843 4 6 0 0.860668 1.046894 0.414757 5 6 0 2.033558 1.189963 -0.460373 6 6 0 2.833314 0.148133 -0.761711 7 1 0 3.230730 -1.983569 -0.507601 8 1 0 1.246360 -2.385563 0.944498 9 1 0 2.224717 2.188165 -0.855881 10 1 0 3.703386 0.255830 -1.406604 11 8 0 -1.929305 1.106232 -0.501993 12 16 0 -2.094914 -0.295202 -0.360522 13 8 0 -1.803116 -1.422023 -1.161558 14 6 0 0.079985 2.113742 0.671959 15 1 0 -0.794533 2.088481 1.308880 16 1 0 0.253750 3.090754 0.241810 17 6 0 -0.510802 -0.569667 1.716842 18 1 0 -0.741841 -1.560589 2.081220 19 1 0 -1.153281 0.192848 2.134756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347982 0.000000 3 C 2.466153 1.470948 0.000000 4 C 2.867929 2.521241 1.483398 0.000000 5 C 2.435067 2.831508 2.523777 1.470372 0.000000 6 C 1.456595 2.439665 2.874254 2.466411 1.347526 7 H 1.089658 2.133861 3.467511 3.956216 3.392162 8 H 2.130564 1.090034 2.187353 3.494445 3.921445 9 H 3.439642 3.921906 3.495653 2.185783 1.090584 10 H 2.183707 3.395230 3.961169 3.467590 2.134545 11 O 5.034884 4.355791 3.209920 2.937329 3.963966 12 S 4.728995 3.847900 2.961471 3.337326 4.388618 13 O 4.456682 3.702749 3.357949 3.959301 4.694060 14 C 4.213983 3.777319 2.483794 1.346767 2.439670 15 H 4.922773 4.225389 2.778493 2.150360 3.454807 16 H 4.870826 4.658972 3.483454 2.139071 2.696995 17 C 3.679136 2.445304 1.350468 2.487896 3.782900 18 H 4.041204 2.698002 2.138389 3.484839 4.661338 19 H 4.603887 3.454001 2.149616 2.782765 4.229052 6 7 8 9 10 6 C 0.000000 7 H 2.183270 0.000000 8 H 3.442265 2.491568 0.000000 9 H 2.130959 4.305430 5.011739 0.000000 10 H 1.088352 2.458968 4.305998 2.494729 0.000000 11 O 4.864971 6.014388 4.936579 4.307170 5.767903 12 S 4.964367 5.588802 4.151722 5.007165 5.917618 13 O 4.911390 5.107112 3.829253 5.417595 5.761666 14 C 3.674214 5.301557 4.656012 2.634332 4.571793 15 H 4.605820 6.006991 4.931033 3.716449 5.564507 16 H 4.039830 5.930665 5.609732 2.429877 4.759627 17 C 4.223929 4.576716 2.642274 4.659142 5.310060 18 H 4.876856 4.760486 2.434268 5.610720 5.935009 19 H 4.927927 5.562229 3.717956 4.933160 6.011024 11 12 13 14 15 11 O 0.000000 12 S 1.418258 0.000000 13 O 2.615917 1.412987 0.000000 14 C 2.535840 3.405762 4.405620 0.000000 15 H 2.351974 3.187450 4.409529 1.082169 0.000000 16 H 3.042582 4.164580 5.154154 1.081562 1.800580 17 C 3.121541 2.626820 3.268299 2.939642 2.704198 18 H 3.898076 3.064982 3.414838 4.020214 3.730281 19 H 2.896365 2.711324 3.727705 2.711191 2.098618 16 17 18 19 16 H 0.000000 17 C 4.019819 0.000000 18 H 5.099964 1.080776 0.000000 19 H 3.736421 1.081139 1.801858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568119 0.7628494 0.6572628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2359948036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000504 0.000243 0.000353 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101432948149E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-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 -0.000129861 -0.000167103 -0.000324505 2 6 0.000040356 0.000073750 -0.000023050 3 6 0.000493388 0.000306508 0.000381579 4 6 0.000746111 0.000296269 0.000448312 5 6 0.000722128 0.000086737 0.000368735 6 6 0.000214023 -0.000139563 -0.000085536 7 1 -0.000048728 -0.000024102 -0.000058048 8 1 -0.000015423 0.000008925 -0.000010903 9 1 0.000088875 0.000005855 0.000052619 10 1 0.000006716 -0.000026647 -0.000020914 11 8 -0.002393698 -0.000374193 -0.000571851 12 16 -0.001794673 -0.000853903 -0.001845082 13 8 -0.000346414 -0.000535131 -0.000417235 14 6 0.001171266 0.000545339 0.000811599 15 1 0.000081502 0.000046529 0.000033371 16 1 0.000146343 0.000039612 0.000133034 17 6 0.000868907 0.000589869 0.000962875 18 1 0.000077874 0.000063607 0.000111358 19 1 0.000071309 0.000057641 0.000053642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393698 RMS 0.000604317 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 = 0.005748587 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 3.18916 # 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 2.547582 -1.180868 -0.236446 2 6 0 1.477663 -1.393033 0.555363 3 6 0 0.569160 -0.304106 0.946901 4 6 0 0.868269 1.050273 0.419415 5 6 0 2.041201 1.190982 -0.456472 6 6 0 2.835738 0.146678 -0.762546 7 1 0 3.225250 -1.987354 -0.515104 8 1 0 1.244379 -2.384723 0.943090 9 1 0 2.235928 2.189554 -0.849275 10 1 0 3.704783 0.252445 -1.409180 11 8 0 -1.947836 1.103312 -0.506246 12 16 0 -2.101889 -0.298616 -0.367448 13 8 0 -1.805790 -1.426051 -1.164922 14 6 0 0.092208 2.119099 0.680148 15 1 0 -0.785723 2.093278 1.312242 16 1 0 0.271572 3.097778 0.256345 17 6 0 -0.501802 -0.563491 1.726550 18 1 0 -0.733135 -1.553085 2.094037 19 1 0 -1.145360 0.200337 2.140091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.466409 1.471205 0.000000 4 C 2.868490 2.521822 1.483930 0.000000 5 C 2.435263 2.831699 2.524212 1.470628 0.000000 6 C 1.456775 2.439664 2.874507 2.466668 1.347420 7 H 1.089635 2.133817 3.467794 3.956749 3.392230 8 H 2.130472 1.090047 2.187442 3.494981 3.921653 9 H 3.439831 3.922105 3.496098 2.185870 1.090578 10 H 2.183760 3.395157 3.961439 3.467867 2.134481 11 O 5.049659 4.369531 3.229200 2.964812 3.990312 12 S 4.734249 3.855194 2.976919 3.355665 4.403637 13 O 4.458030 3.706958 3.370304 3.974028 4.706390 14 C 4.214118 3.777583 2.484062 1.346344 2.439648 15 H 4.922335 4.224943 2.777882 2.149578 3.454560 16 H 4.871332 4.659555 3.483997 2.138905 2.697326 17 C 3.678756 2.445016 1.349849 2.487957 3.782938 18 H 4.041386 2.698289 2.138187 3.485157 4.661753 19 H 4.603637 3.454047 2.148894 2.781693 4.228201 6 7 8 9 10 6 C 0.000000 7 H 2.183355 0.000000 8 H 3.442326 2.491603 0.000000 9 H 2.130878 4.305461 5.011961 0.000000 10 H 1.088375 2.458866 4.305975 2.494679 0.000000 11 O 4.885020 6.026037 4.945422 4.336067 5.787173 12 S 4.973384 5.590353 4.155342 5.023923 5.925058 13 O 4.917232 5.103792 3.829660 5.432101 5.765711 14 C 3.674067 5.301654 4.656291 2.634318 4.571694 15 H 4.605320 6.006551 4.930525 3.716422 5.564121 16 H 4.040060 5.931097 5.610328 2.430219 4.759920 17 C 4.223637 4.576386 2.641939 4.659323 5.309794 18 H 4.877101 4.760779 2.434514 5.611218 5.935283 19 H 4.927202 5.562219 3.718359 4.932180 6.010318 11 12 13 14 15 11 O 0.000000 12 S 1.417179 0.000000 13 O 2.617577 1.412357 0.000000 14 C 2.569267 3.428828 4.424338 0.000000 15 H 2.374329 3.205434 4.422958 1.082115 0.000000 16 H 3.079807 4.190217 5.176916 1.081477 1.800502 17 C 3.139207 2.648635 3.287097 2.940084 2.703827 18 H 3.910679 3.083195 3.433299 4.020598 3.729602 19 H 2.909025 2.729772 3.742248 2.710103 2.097117 16 17 18 19 16 H 0.000000 17 C 4.020509 0.000000 18 H 5.100693 1.080675 0.000000 19 H 3.735151 1.081025 1.801815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500785 0.7584681 0.6541541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8373213914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104323163023E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.97D-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=9.09D-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 -0.000126576 -0.000153474 -0.000303122 2 6 0.000027102 0.000074129 -0.000030881 3 6 0.000459427 0.000291648 0.000342571 4 6 0.000704290 0.000275608 0.000410599 5 6 0.000699321 0.000080891 0.000360848 6 6 0.000217232 -0.000126028 -0.000057557 7 1 -0.000047712 -0.000021349 -0.000054043 8 1 -0.000016358 0.000009270 -0.000011583 9 1 0.000086527 0.000004494 0.000052685 10 1 0.000009077 -0.000024334 -0.000015799 11 8 -0.002197233 -0.000368177 -0.000486496 12 16 -0.001655820 -0.000818556 -0.001592656 13 8 -0.000315451 -0.000459719 -0.000413722 14 6 0.001056138 0.000489627 0.000690694 15 1 0.000075622 0.000044002 0.000031539 16 1 0.000128838 0.000035014 0.000110300 17 6 0.000763979 0.000553326 0.000823179 18 1 0.000065657 0.000058335 0.000093477 19 1 0.000065938 0.000055293 0.000049968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197233 RMS 0.000547680 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 = 0.005577394 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 3.45493 # 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 2.546085 -1.182705 -0.239868 2 6 0 1.477981 -1.392262 0.554886 3 6 0 0.574137 -0.300777 0.950885 4 6 0 0.876171 1.053722 0.424095 5 6 0 2.049310 1.192052 -0.452271 6 6 0 2.838469 0.145205 -0.763143 7 1 0 3.219479 -1.991250 -0.522803 8 1 0 1.242055 -2.383809 0.941412 9 1 0 2.247924 2.191021 -0.842087 10 1 0 3.706639 0.249028 -1.411302 11 8 0 -1.966598 1.100194 -0.510226 12 16 0 -2.108983 -0.302245 -0.374021 13 8 0 -1.808474 -1.429856 -1.168584 14 6 0 0.104372 2.124441 0.687825 15 1 0 -0.776569 2.098367 1.315632 16 1 0 0.288959 3.104502 0.269696 17 6 0 -0.493096 -0.557116 1.735702 18 1 0 -0.725036 -1.545458 2.105890 19 1 0 -1.137198 0.208105 2.145551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347737 0.000000 3 C 2.466631 1.471424 0.000000 4 C 2.868983 2.522324 1.484385 0.000000 5 C 2.435440 2.831865 2.524583 1.470852 0.000000 6 C 1.456932 2.439658 2.874716 2.466891 1.347332 7 H 1.089614 2.133780 3.468039 3.957217 3.392298 8 H 2.130391 1.090060 2.187517 3.495441 3.921836 9 H 3.439999 3.922278 3.496480 2.185949 1.090571 10 H 2.183805 3.395092 3.961665 3.468107 2.134426 11 O 5.064486 4.383140 3.248522 2.992733 4.017376 12 S 4.739501 3.862294 2.992409 3.374431 4.419327 13 O 4.459348 3.711138 3.382869 3.988998 4.719111 14 C 4.214237 3.777787 2.484263 1.345982 2.439663 15 H 4.921894 4.224479 2.777289 2.148877 3.454342 16 H 4.871798 4.660042 3.484432 2.138774 2.697691 17 C 3.678432 2.444778 1.349308 2.487972 3.782941 18 H 4.041585 2.698586 2.138018 3.485403 4.662097 19 H 4.603384 3.454063 2.148221 2.780672 4.227371 6 7 8 9 10 6 C 0.000000 7 H 2.183431 0.000000 8 H 3.442377 2.491633 0.000000 9 H 2.130807 4.305491 5.012157 0.000000 10 H 1.088397 2.458781 4.305958 2.494633 0.000000 11 O 4.905572 6.037597 4.953886 4.366032 5.807068 12 S 4.982862 5.591725 4.158453 5.041637 5.933070 13 O 4.923341 5.100247 3.829862 5.447175 5.770099 14 C 3.673959 5.301739 4.656496 2.634366 4.571634 15 H 4.604851 6.006098 4.929989 3.716437 5.563756 16 H 4.040321 5.931500 5.610807 2.430649 4.760254 17 C 4.223365 4.576112 2.641677 4.659447 5.309546 18 H 4.877322 4.761089 2.434809 5.611626 5.935535 19 H 4.926499 5.562186 3.718712 4.931226 6.009629 11 12 13 14 15 11 O 0.000000 12 S 1.416214 0.000000 13 O 2.619082 1.411787 0.000000 14 C 2.602561 3.451850 4.442777 0.000000 15 H 2.397139 3.223848 4.436723 1.082072 0.000000 16 H 3.116579 4.215498 5.198873 1.081398 1.800456 17 C 3.156276 2.669641 3.305567 2.940368 2.703406 18 H 3.922373 3.100136 3.450997 4.020819 3.728890 19 H 2.921793 2.748284 3.757262 2.709023 2.095688 16 17 18 19 16 H 0.000000 17 C 4.020973 0.000000 18 H 5.101169 1.080581 0.000000 19 H 3.733881 1.080928 1.801786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437026 0.7540739 0.6509794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4427364057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000507 0.000252 0.000322 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106941782819E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=8.85D-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 -0.000119646 -0.000139168 -0.000278523 2 6 0.000012878 0.000072902 -0.000040820 3 6 0.000422551 0.000275037 0.000301827 4 6 0.000659774 0.000255642 0.000371339 5 6 0.000672198 0.000074395 0.000348140 6 6 0.000220486 -0.000113002 -0.000030058 7 1 -0.000045873 -0.000018506 -0.000049447 8 1 -0.000017395 0.000009486 -0.000012683 9 1 0.000083406 0.000002917 0.000051780 10 1 0.000011413 -0.000022140 -0.000010854 11 8 -0.002014366 -0.000361340 -0.000410214 12 16 -0.001523417 -0.000780834 -0.001364061 13 8 -0.000286344 -0.000391560 -0.000406245 14 6 0.000954121 0.000442160 0.000584901 15 1 0.000070045 0.000041680 0.000028883 16 1 0.000114141 0.000031106 0.000091449 17 6 0.000670222 0.000515520 0.000700515 18 1 0.000055076 0.000053252 0.000077971 19 1 0.000060730 0.000052453 0.000046100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014366 RMS 0.000495789 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 = 0.005557056 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 3.72071 # 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 2.544549 -1.184542 -0.243315 2 6 0 1.478131 -1.391431 0.554229 3 6 0 0.579168 -0.297304 0.954727 4 6 0 0.884330 1.057235 0.428743 5 6 0 2.057861 1.193161 -0.447806 6 6 0 2.841541 0.143727 -0.763455 7 1 0 3.213501 -1.995219 -0.530580 8 1 0 1.239328 -2.382841 0.939370 9 1 0 2.260653 2.192535 -0.834399 10 1 0 3.709021 0.245597 -1.412882 11 8 0 -1.985580 1.096870 -0.513916 12 16 0 -2.116183 -0.306085 -0.380216 13 8 0 -1.811163 -1.433425 -1.172532 14 6 0 0.116507 2.129797 0.694996 15 1 0 -0.767115 2.103757 1.318966 16 1 0 0.306034 3.110996 0.281962 17 6 0 -0.484687 -0.550571 1.744299 18 1 0 -0.717534 -1.537740 2.116794 19 1 0 -1.128838 0.216120 2.151093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347638 0.000000 3 C 2.466823 1.471613 0.000000 4 C 2.869417 2.522758 1.484775 0.000000 5 C 2.435601 2.832009 2.524899 1.471050 0.000000 6 C 1.457068 2.439649 2.874889 2.467085 1.347257 7 H 1.089594 2.133749 3.468251 3.957627 3.392363 8 H 2.130320 1.090071 2.187581 3.495838 3.921995 9 H 3.440150 3.922428 3.496807 2.186023 1.090563 10 H 2.183845 3.395034 3.961854 3.468316 2.134380 11 O 5.079383 4.396575 3.267808 3.021020 4.045128 12 S 4.744771 3.869141 3.007835 3.393543 4.435645 13 O 4.460674 3.715229 3.395540 4.004141 4.732180 14 C 4.214340 3.777947 2.484419 1.345672 2.439701 15 H 4.921458 4.224013 2.776732 2.148250 3.454151 16 H 4.872218 4.660449 3.484784 2.138669 2.698064 17 C 3.678152 2.444578 1.348835 2.487958 3.782919 18 H 4.041788 2.698881 2.137877 3.485596 4.662382 19 H 4.603131 3.454053 2.147599 2.779714 4.226575 6 7 8 9 10 6 C 0.000000 7 H 2.183501 0.000000 8 H 3.442418 2.491659 0.000000 9 H 2.130746 4.305521 5.012328 0.000000 10 H 1.088418 2.458709 4.305944 2.494590 0.000000 11 O 4.926647 6.049111 4.961901 4.397008 5.827631 12 S 4.992818 5.592970 4.160970 5.060245 5.941696 13 O 4.929747 5.096564 3.829754 5.462747 5.774886 14 C 3.673876 5.301809 4.656646 2.634454 4.571599 15 H 4.604410 6.005642 4.929450 3.716482 5.563411 16 H 4.040591 5.931865 5.611191 2.431125 4.760602 17 C 4.223112 4.575880 2.641468 4.659529 5.309318 18 H 4.877518 4.761399 2.435125 5.611959 5.935763 19 H 4.925824 5.562131 3.719016 4.930317 6.008965 11 12 13 14 15 11 O 0.000000 12 S 1.415351 0.000000 13 O 2.620418 1.411275 0.000000 14 C 2.635749 3.474839 4.460956 0.000000 15 H 2.420316 3.242614 4.450759 1.082037 0.000000 16 H 3.153033 4.240526 5.220138 1.081327 1.800432 17 C 3.172740 2.689817 3.323684 2.940553 2.702986 18 H 3.933159 3.115806 3.467935 4.020940 3.728202 19 H 2.934621 2.766780 3.772672 2.708000 2.094386 16 17 18 19 16 H 0.000000 17 C 4.021286 0.000000 18 H 5.101474 1.080496 0.000000 19 H 3.732668 1.080846 1.801769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377003 0.7496754 0.6477412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0527837780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109313727743E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-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 -0.000109943 -0.000124726 -0.000252346 2 6 -0.000001532 0.000070539 -0.000051814 3 6 0.000384582 0.000257524 0.000261056 4 6 0.000614288 0.000236533 0.000331996 5 6 0.000642047 0.000067654 0.000332035 6 6 0.000223658 -0.000100930 -0.000003874 7 1 -0.000043393 -0.000015715 -0.000044576 8 1 -0.000018457 0.000009651 -0.000014064 9 1 0.000079714 0.000001252 0.000050157 10 1 0.000013657 -0.000020116 -0.000006187 11 8 -0.001845828 -0.000353447 -0.000341944 12 16 -0.001398622 -0.000741236 -0.001161353 13 8 -0.000259635 -0.000331352 -0.000394977 14 6 0.000863758 0.000401074 0.000493483 15 1 0.000064808 0.000039462 0.000025828 16 1 0.000101747 0.000027706 0.000075985 17 6 0.000587310 0.000478234 0.000593727 18 1 0.000046021 0.000048544 0.000064696 19 1 0.000055821 0.000049349 0.000042171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845828 RMS 0.000448756 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 = 0.005667351 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 3.98649 # 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 2.543010 -1.186366 -0.246738 2 6 0 1.478085 -1.390549 0.553348 3 6 0 0.584204 -0.293707 0.958367 4 6 0 0.892701 1.060803 0.433305 5 6 0 2.066828 1.194296 -0.443115 6 6 0 2.844984 0.142254 -0.763440 7 1 0 3.207399 -1.999225 -0.538327 8 1 0 1.236142 -2.381834 0.936879 9 1 0 2.274055 2.194068 -0.826289 10 1 0 3.711988 0.242165 -1.413837 11 8 0 -2.004773 1.093341 -0.517290 12 16 0 -2.123473 -0.310126 -0.386021 13 8 0 -1.813854 -1.436755 -1.176748 14 6 0 0.128633 2.135185 0.701669 15 1 0 -0.757401 2.109446 1.322173 16 1 0 0.322892 3.117315 0.293245 17 6 0 -0.476576 -0.543881 1.752341 18 1 0 -0.710613 -1.529948 2.126773 19 1 0 -1.120314 0.224359 2.156676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.466990 1.471776 0.000000 4 C 2.869799 2.523135 1.485112 0.000000 5 C 2.435747 2.832133 2.525169 1.471226 0.000000 6 C 1.457189 2.439637 2.875031 2.467253 1.347193 7 H 1.089577 2.133722 3.468434 3.957988 3.392425 8 H 2.130258 1.090082 2.187638 3.496182 3.922133 9 H 3.440284 3.922556 3.497087 2.186094 1.090555 10 H 2.183880 3.394981 3.962012 3.468498 2.134340 11 O 5.094369 4.409793 3.286985 3.049598 4.073528 12 S 4.750080 3.875687 3.023105 3.412923 4.452546 13 O 4.462049 3.719171 3.408219 4.019391 4.745560 14 C 4.214427 3.778070 2.484543 1.345406 2.439754 15 H 4.921033 4.223559 2.776220 2.147690 3.453984 16 H 4.872594 4.660789 3.485074 2.138584 2.698432 17 C 3.677907 2.444408 1.348420 2.487928 3.782881 18 H 4.041988 2.699166 2.137760 3.485748 4.662618 19 H 4.602878 3.454021 2.147025 2.778826 4.225821 6 7 8 9 10 6 C 0.000000 7 H 2.183564 0.000000 8 H 3.442452 2.491681 0.000000 9 H 2.130693 4.305550 5.012475 0.000000 10 H 1.088437 2.458650 4.305932 2.494552 0.000000 11 O 4.948262 6.060623 4.969405 4.428933 5.848902 12 S 5.003264 5.594144 4.162818 5.079673 5.950969 13 O 4.936483 5.092832 3.829239 5.478750 5.780131 14 C 3.673810 5.301861 4.656754 2.634570 4.571578 15 H 4.603998 6.005187 4.928921 3.716554 5.563086 16 H 4.040856 5.932189 5.611499 2.431620 4.760944 17 C 4.222877 4.575681 2.641298 4.659578 5.309107 18 H 4.877689 4.761701 2.435449 5.612229 5.935967 19 H 4.925180 5.562055 3.719278 4.929460 6.008329 11 12 13 14 15 11 O 0.000000 12 S 1.414581 0.000000 13 O 2.621587 1.410818 0.000000 14 C 2.668843 3.497798 4.478891 0.000000 15 H 2.443774 3.261657 4.465001 1.082009 0.000000 16 H 3.189274 4.265378 5.240813 1.081261 1.800424 17 C 3.188591 2.709152 3.341422 2.940677 2.702600 18 H 3.943040 3.130219 3.484117 4.021002 3.727567 19 H 2.947456 2.785195 3.788405 2.707059 2.093240 16 17 18 19 16 H 0.000000 17 C 4.021500 0.000000 18 H 5.101667 1.080417 0.000000 19 H 3.731543 1.080776 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): 1.5320862 0.7452806 0.6444429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6680101719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000041 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111463221071E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 -0.000098421 -0.000110597 -0.000225995 2 6 -0.000015352 0.000067461 -0.000062861 3 6 0.000347024 0.000239753 0.000221720 4 6 0.000569184 0.000218403 0.000293819 5 6 0.000610051 0.000061015 0.000313919 6 6 0.000226442 -0.000090098 0.000020270 7 1 -0.000040474 -0.000013080 -0.000039708 8 1 -0.000019427 0.000009840 -0.000015565 9 1 0.000075644 -0.000000394 0.000048058 10 1 0.000015721 -0.000018292 -0.000001890 11 8 -0.001691321 -0.000344481 -0.000280828 12 16 -0.001282064 -0.000700287 -0.000984562 13 8 -0.000235572 -0.000278973 -0.000380319 14 6 0.000783412 0.000364903 0.000415010 15 1 0.000059903 0.000037280 0.000022619 16 1 0.000091191 0.000024684 0.000063354 17 6 0.000514454 0.000442456 0.000501266 18 1 0.000038335 0.000044284 0.000053422 19 1 0.000051269 0.000046124 0.000038271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691321 RMS 0.000406418 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 = 0.005886603 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 4.25226 # 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 2.541504 -1.188163 -0.250093 2 6 0 1.477822 -1.389624 0.552207 3 6 0 0.589199 -0.290004 0.961750 4 6 0 0.901245 1.064417 0.437737 5 6 0 2.076184 1.195447 -0.438229 6 6 0 2.848822 0.140794 -0.763063 7 1 0 3.201249 -2.003236 -0.545952 8 1 0 1.232457 -2.380800 0.933872 9 1 0 2.288074 2.195597 -0.817825 10 1 0 3.715592 0.238745 -1.414102 11 8 0 -2.024164 1.089609 -0.520324 12 16 0 -2.130838 -0.314352 -0.391436 13 8 0 -1.816548 -1.439850 -1.181204 14 6 0 0.140759 2.140611 0.707853 15 1 0 -0.747469 2.115416 1.325194 16 1 0 0.339604 3.123498 0.303636 17 6 0 -0.468762 -0.537062 1.759830 18 1 0 -0.704254 -1.522097 2.135857 19 1 0 -1.111658 0.232799 2.162256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467133 1.471918 0.000000 4 C 2.870135 2.523462 1.485402 0.000000 5 C 2.435880 2.832241 2.525398 1.471383 0.000000 6 C 1.457295 2.439622 2.875146 2.467399 1.347137 7 H 1.089560 2.133699 3.468592 3.958302 3.392484 8 H 2.130202 1.090092 2.187689 3.496479 3.922254 9 H 3.440403 3.922665 3.497325 2.186161 1.090546 10 H 2.183911 3.394933 3.962144 3.468658 2.134306 11 O 5.109461 4.422762 3.305985 3.078397 4.102535 12 S 4.755450 3.881894 3.038142 3.432500 4.469979 13 O 4.463511 3.722917 3.420821 4.034689 4.759219 14 C 4.214495 3.778164 2.484644 1.345175 2.439818 15 H 4.920620 4.223119 2.775755 2.147192 3.453841 16 H 4.872924 4.661072 3.485313 2.138513 2.698787 17 C 3.677692 2.444260 1.348054 2.487887 3.782830 18 H 4.042180 2.699436 2.137662 3.485870 4.662810 19 H 4.602625 3.453973 2.146498 2.778009 4.225110 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 2.130646 4.305578 5.012602 0.000000 10 H 1.088456 2.458601 4.305921 2.494518 0.000000 11 O 4.970429 6.072173 4.976344 4.461738 5.870911 12 S 5.014208 5.595298 4.163940 5.099846 5.960915 13 O 4.943577 5.089129 3.828232 5.495128 5.785887 14 C 3.673754 5.301895 4.656828 2.634706 4.571566 15 H 4.603614 6.004736 4.928407 3.716649 5.562782 16 H 4.041107 5.932471 5.611744 2.432120 4.761272 17 C 4.222658 4.575508 2.641159 4.659600 5.308911 18 H 4.877837 4.761990 2.435773 5.612443 5.936145 19 H 4.924567 5.561961 3.719503 4.928655 6.007721 11 12 13 14 15 11 O 0.000000 12 S 1.413894 0.000000 13 O 2.622599 1.410411 0.000000 14 C 2.701835 3.520714 4.496586 0.000000 15 H 2.467421 3.280899 4.479383 1.081986 0.000000 16 H 3.225370 4.290107 5.260977 1.081201 1.800427 17 C 3.203816 2.727644 3.358755 2.940766 2.702263 18 H 3.952020 3.143406 3.499551 4.021029 3.727002 19 H 2.960241 2.803470 3.804386 2.706212 2.092260 16 17 18 19 16 H 0.000000 17 C 4.021648 0.000000 18 H 5.101786 1.080345 0.000000 19 H 3.730519 1.080717 1.801759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268726 0.7408968 0.6410881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2889480537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000516 0.000267 0.000277 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113412925230E-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 -0.000086004 -0.000097122 -0.000200563 2 6 -0.000027877 0.000064023 -0.000073129 3 6 0.000311034 0.000222206 0.000184929 4 6 0.000525468 0.000201296 0.000257763 5 6 0.000577236 0.000054716 0.000295026 6 6 0.000228441 -0.000080614 0.000041804 7 1 -0.000037304 -0.000010658 -0.000035044 8 1 -0.000020209 0.000010111 -0.000017047 9 1 0.000071369 -0.000001952 0.000045706 10 1 0.000017517 -0.000016683 0.000001974 11 8 -0.001549910 -0.000334557 -0.000226197 12 16 -0.001174024 -0.000658489 -0.000832280 13 8 -0.000214164 -0.000233846 -0.000362899 14 6 0.000711468 0.000332557 0.000347716 15 1 0.000055295 0.000035100 0.000019386 16 1 0.000082081 0.000021954 0.000053022 17 6 0.000450650 0.000408624 0.000421479 18 1 0.000031839 0.000040473 0.000043891 19 1 0.000047093 0.000042860 0.000034462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549910 RMS 0.000368443 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 = 0.006206581 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 4.51804 # 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 2.540061 -1.189923 -0.253348 2 6 0 1.477331 -1.388662 0.550778 3 6 0 0.594119 -0.286214 0.964839 4 6 0 0.909925 1.068066 0.442003 5 6 0 2.085906 1.196603 -0.433172 6 6 0 2.853076 0.139353 -0.762298 7 1 0 3.195118 -2.007227 -0.553384 8 1 0 1.228248 -2.379745 0.930298 9 1 0 2.302658 2.197102 -0.809059 10 1 0 3.719868 0.235347 -1.413627 11 8 0 -2.043732 1.085682 -0.522988 12 16 0 -2.138264 -0.318747 -0.396467 13 8 0 -1.819246 -1.442715 -1.185871 14 6 0 0.152882 2.146075 0.713554 15 1 0 -0.737370 2.121641 1.327970 16 1 0 0.356215 3.129570 0.313215 17 6 0 -0.461243 -0.530135 1.766769 18 1 0 -0.698437 -1.514198 2.144080 19 1 0 -1.102903 0.241420 2.167792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467257 1.472041 0.000000 4 C 2.870430 2.523747 1.485654 0.000000 5 C 2.436001 2.832335 2.525591 1.471524 0.000000 6 C 1.457389 2.439605 2.875238 2.467526 1.347090 7 H 1.089545 2.133679 3.468729 3.958577 3.392540 8 H 2.130152 1.090103 2.187735 3.496737 3.922359 9 H 3.440511 3.922758 3.497525 2.186226 1.090537 10 H 2.183939 3.394888 3.962251 3.468799 2.134277 11 O 5.124669 4.435452 3.324753 3.107347 4.132103 12 S 4.760898 3.887740 3.052888 3.452208 4.487900 13 O 4.465094 3.726432 3.433275 4.049985 4.773130 14 C 4.214546 3.778231 2.484727 1.344975 2.439889 15 H 4.920220 4.222696 2.775336 2.146750 3.453723 16 H 4.873212 4.661305 3.485512 2.138453 2.699127 17 C 3.677501 2.444131 1.347731 2.487841 3.782768 18 H 4.042361 2.699692 2.137581 3.485969 4.662964 19 H 4.602374 3.453913 2.146015 2.777259 4.224440 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 2.130605 4.305605 5.012710 0.000000 10 H 1.088473 2.458560 4.305911 2.494488 0.000000 11 O 4.993148 6.083794 4.982678 4.495353 5.893674 12 S 5.025651 5.596477 4.164304 5.120696 5.971545 13 O 4.951055 5.085524 3.826672 5.511838 5.792198 14 C 3.673706 5.301910 4.656870 2.634860 4.571561 15 H 4.603258 6.004290 4.927908 3.716767 5.562502 16 H 4.041341 5.932710 5.611933 2.432619 4.761583 17 C 4.222452 4.575356 2.641046 4.659599 5.308726 18 H 4.877961 4.762264 2.436094 5.612606 5.936296 19 H 4.923984 5.561852 3.719700 4.927898 6.007139 11 12 13 14 15 11 O 0.000000 12 S 1.413281 0.000000 13 O 2.623471 1.410049 0.000000 14 C 2.734699 3.543564 4.514037 0.000000 15 H 2.491151 3.300254 4.493828 1.081967 0.000000 16 H 3.261359 4.314738 5.280691 1.081146 1.800438 17 C 3.218404 2.745301 3.375658 2.940836 2.701982 18 H 3.960106 3.155405 3.514242 4.021038 3.726509 19 H 2.972916 2.821556 3.820539 2.705461 2.091446 16 17 18 19 16 H 0.000000 17 C 4.021753 0.000000 18 H 5.101856 1.080280 0.000000 19 H 3.729597 1.080669 1.801763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220697 0.7365302 0.6376814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9160985451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115183471262E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073477 -0.000084518 -0.000176797 2 6 -0.000038569 0.000060484 -0.000082039 3 6 0.000277388 0.000205222 0.000151421 4 6 0.000483808 0.000185213 0.000224449 5 6 0.000544433 0.000048897 0.000276310 6 6 0.000229309 -0.000072459 0.000060411 7 1 -0.000034056 -0.000008473 -0.000030728 8 1 -0.000020723 0.000010495 -0.000018398 9 1 0.000067030 -0.000003386 0.000043289 10 1 0.000018968 -0.000015286 0.000005365 11 8 -0.001420330 -0.000323836 -0.000177512 12 16 -0.001074522 -0.000616338 -0.000702254 13 8 -0.000195279 -0.000195142 -0.000343447 14 6 0.000646490 0.000303243 0.000289829 15 1 0.000050933 0.000032905 0.000016168 16 1 0.000074093 0.000019458 0.000044509 17 6 0.000394860 0.000376839 0.000352789 18 1 0.000026367 0.000037074 0.000035845 19 1 0.000043275 0.000039607 0.000030790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420330 RMS 0.000334413 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 = 0.006619036 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 4.78381 # 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 2.538705 -1.191639 -0.256481 2 6 0 1.476610 -1.387667 0.549047 3 6 0 0.598938 -0.282352 0.967603 4 6 0 0.918712 1.071742 0.446076 5 6 0 2.095972 1.197759 -0.427960 6 6 0 2.857754 0.137935 -0.761130 7 1 0 3.189058 -2.011176 -0.560578 8 1 0 1.223509 -2.378673 0.926131 9 1 0 2.317766 2.198572 -0.800022 10 1 0 3.724840 0.231976 -1.412381 11 8 0 -2.063454 1.081571 -0.525256 12 16 0 -2.145742 -0.323292 -0.401127 13 8 0 -1.821954 -1.445360 -1.190719 14 6 0 0.164990 2.151570 0.718769 15 1 0 -0.727162 2.128087 1.330433 16 1 0 0.372747 3.135548 0.322041 17 6 0 -0.454015 -0.523116 1.773164 18 1 0 -0.693140 -1.506261 2.151473 19 1 0 -1.094079 0.250199 2.173240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467363 1.472148 0.000000 4 C 2.870689 2.523994 1.485872 0.000000 5 C 2.436111 2.832416 2.525754 1.471652 0.000000 6 C 1.457473 2.439587 2.875310 2.467636 1.347049 7 H 1.089530 2.133661 3.468846 3.958814 3.392593 8 H 2.130109 1.090112 2.187778 3.496959 3.922451 9 H 3.440608 3.922837 3.497693 2.186289 1.090528 10 H 2.183964 3.394846 3.962338 3.468923 2.134252 11 O 5.139999 4.447843 3.343238 3.136383 4.162185 12 S 4.766444 3.893219 3.067306 3.471995 4.506268 13 O 4.466825 3.729697 3.445528 4.065237 4.787277 14 C 4.214580 3.778274 2.484795 1.344800 2.439966 15 H 4.919834 4.222286 2.774960 2.146358 3.453628 16 H 4.873459 4.661493 3.485678 2.138401 2.699450 17 C 3.677330 2.444018 1.347444 2.487792 3.782696 18 H 4.042531 2.699935 2.137514 3.486050 4.663083 19 H 4.602126 3.453846 2.145572 2.776573 4.223806 6 7 8 9 10 6 C 0.000000 7 H 2.183727 0.000000 8 H 3.442517 2.491734 0.000000 9 H 2.130570 4.305632 5.012802 0.000000 10 H 1.088490 2.458528 4.305900 2.494463 0.000000 11 O 5.016410 6.095508 4.988380 4.529710 5.917191 12 S 5.037589 5.597720 4.163899 5.142161 5.982866 13 O 4.958935 5.082074 3.824523 5.528849 5.799096 14 C 3.673664 5.301903 4.656884 2.635030 4.571562 15 H 4.602930 6.003849 4.927420 3.716907 5.562247 16 H 4.041559 5.932908 5.612073 2.433115 4.761878 17 C 4.222256 4.575222 2.640956 4.659575 5.308548 18 H 4.878061 4.762523 2.436414 5.612724 5.936419 19 H 4.923425 5.561730 3.719875 4.927183 6.006579 11 12 13 14 15 11 O 0.000000 12 S 1.412734 0.000000 13 O 2.624222 1.409727 0.000000 14 C 2.767392 3.566313 4.531225 0.000000 15 H 2.514846 3.319627 4.508248 1.081952 0.000000 16 H 3.297242 4.339277 5.299988 1.081096 1.800454 17 C 3.232344 2.762138 3.392108 2.940894 2.701757 18 H 3.967305 3.166264 3.528197 4.021039 3.726090 19 H 2.985422 2.839410 3.836788 2.704802 2.090793 16 17 18 19 16 H 0.000000 17 C 4.021829 0.000000 18 H 5.101894 1.080219 0.000000 19 H 3.728774 1.080629 1.801770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176848 0.7321858 0.6342277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5499157068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000524 0.000275 0.000248 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116793266362E-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=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061426 -0.000072884 -0.000155144 2 6 -0.000047119 0.000057021 -0.000089253 3 6 0.000246560 0.000188980 0.000121568 4 6 0.000444582 0.000170115 0.000194191 5 6 0.000512262 0.000043614 0.000258443 6 6 0.000228806 -0.000065521 0.000075996 7 1 -0.000030860 -0.000006518 -0.000026829 8 1 -0.000020920 0.000011000 -0.000019551 9 1 0.000062731 -0.000004695 0.000040944 10 1 0.000020028 -0.000014087 0.000008282 11 8 -0.001301220 -0.000312474 -0.000134302 12 16 -0.000983377 -0.000574309 -0.000591849 13 8 -0.000178699 -0.000161957 -0.000322696 14 6 0.000587246 0.000276385 0.000239677 15 1 0.000046779 0.000030697 0.000012980 16 1 0.000066983 0.000017158 0.000037431 17 6 0.000346094 0.000347038 0.000293753 18 1 0.000021765 0.000034036 0.000029062 19 1 0.000039784 0.000036400 0.000027298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301220 RMS 0.000303886 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 = 0.007137648 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 5.04959 # 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 2.537457 -1.193305 -0.259480 2 6 0 1.475663 -1.386640 0.547008 3 6 0 0.603641 -0.278431 0.970028 4 6 0 0.927579 1.075434 0.449939 5 6 0 2.106366 1.198909 -0.422597 6 6 0 2.862862 0.136542 -0.759549 7 1 0 3.183112 -2.015069 -0.567507 8 1 0 1.218252 -2.377582 0.921360 9 1 0 2.333365 2.200000 -0.790726 10 1 0 3.730515 0.228635 -1.410349 11 8 0 -2.083301 1.077286 -0.527103 12 16 0 -2.153263 -0.327968 -0.405432 13 8 0 -1.824678 -1.447791 -1.195717 14 6 0 0.177058 2.157083 0.723491 15 1 0 -0.716916 2.134713 1.332508 16 1 0 0.389201 3.141435 0.330152 17 6 0 -0.447073 -0.516022 1.779020 18 1 0 -0.688340 -1.498298 2.158067 19 1 0 -1.085214 0.259110 2.178563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347297 0.000000 3 C 2.467454 1.472242 0.000000 4 C 2.870916 2.524209 1.486062 0.000000 5 C 2.436213 2.832487 2.525890 1.471769 0.000000 6 C 1.457549 2.439568 2.875363 2.467731 1.347013 7 H 1.089517 2.133647 3.468947 3.959019 3.392644 8 H 2.130070 1.090122 2.187819 3.497149 3.922532 9 H 3.440696 3.922903 3.497830 2.186351 1.090518 10 H 2.183987 3.394807 3.962404 3.469033 2.134232 11 O 5.155445 4.459918 3.361403 3.165441 4.192735 12 S 4.772102 3.898337 3.081374 3.491817 4.525051 13 O 4.468727 3.732704 3.457541 4.080413 4.801650 14 C 4.214595 3.778293 2.484851 1.344648 2.440050 15 H 4.919458 4.221888 2.774622 2.146011 3.453555 16 H 4.873668 4.661641 3.485816 2.138355 2.699758 17 C 3.677174 2.443919 1.347189 2.487742 3.782612 18 H 4.042687 2.700164 2.137459 3.486115 4.663168 19 H 4.601881 3.453774 2.145167 2.775944 4.223203 6 7 8 9 10 6 C 0.000000 7 H 2.183774 0.000000 8 H 3.442530 2.491750 0.000000 9 H 2.130539 4.305659 5.012880 0.000000 10 H 1.088505 2.458503 4.305891 2.494442 0.000000 11 O 5.040194 6.107323 4.993436 4.564748 5.941447 12 S 5.050017 5.599060 4.162740 5.164194 5.994873 13 O 4.967231 5.078820 3.821772 5.546144 5.806603 14 C 3.673627 5.301876 4.656869 2.635214 4.571569 15 H 4.602629 6.003413 4.926938 3.717068 5.562017 16 H 4.041760 5.933065 5.612166 2.433607 4.762156 17 C 4.222065 4.575103 2.640888 4.659528 5.308373 18 H 4.878137 4.762767 2.436735 5.612797 5.936511 19 H 4.922888 5.561600 3.720035 4.926501 6.006036 11 12 13 14 15 11 O 0.000000 12 S 1.412245 0.000000 13 O 2.624871 1.409441 0.000000 14 C 2.799852 3.588919 4.548123 0.000000 15 H 2.538369 3.338911 4.522543 1.081939 0.000000 16 H 3.332997 4.363710 5.318885 1.081050 1.800473 17 C 3.245625 2.778179 3.408086 2.940948 2.701590 18 H 3.973624 3.176035 3.541424 4.021037 3.725740 19 H 2.997702 2.856994 3.853061 2.704232 2.090297 16 17 18 19 16 H 0.000000 17 C 4.021886 0.000000 18 H 5.101911 1.080163 0.000000 19 H 3.728046 1.080597 1.801780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137231 0.7278675 0.6307318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1907973494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118258501466E-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 -0.000050218 -0.000062247 -0.000135756 2 6 -0.000053432 0.000053722 -0.000094696 3 6 0.000218729 0.000173579 0.000095440 4 6 0.000407954 0.000155937 0.000167040 5 6 0.000481135 0.000038862 0.000241829 6 6 0.000226836 -0.000059637 0.000088667 7 1 -0.000027808 -0.000004772 -0.000023375 8 1 -0.000020791 0.000011619 -0.000020474 9 1 0.000058534 -0.000005894 0.000038761 10 1 0.000020690 -0.000013066 0.000010754 11 8 -0.001191295 -0.000300581 -0.000096107 12 16 -0.000900211 -0.000532852 -0.000498380 13 8 -0.000164194 -0.000133417 -0.000301302 14 6 0.000532734 0.000251572 0.000195829 15 1 0.000042807 0.000028480 0.000009828 16 1 0.000060554 0.000015030 0.000031467 17 6 0.000303479 0.000319097 0.000243135 18 1 0.000017908 0.000031305 0.000023344 19 1 0.000036589 0.000033262 0.000023995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191295 RMS 0.000276431 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 = 0.007779737 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 5.31536 # 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 2.536332 -1.194917 -0.262340 2 6 0 1.474503 -1.385582 0.544660 3 6 0 0.608219 -0.274464 0.972105 4 6 0 0.936506 1.079134 0.453578 5 6 0 2.117077 1.200050 -0.417081 6 6 0 2.868399 0.135175 -0.757551 7 1 0 3.177309 -2.018892 -0.574163 8 1 0 1.212497 -2.376468 0.915987 9 1 0 2.349434 2.201380 -0.781165 10 1 0 3.736893 0.225327 -1.407526 11 8 0 -2.103241 1.072840 -0.528506 12 16 0 -2.160825 -0.332754 -0.409400 13 8 0 -1.827425 -1.450015 -1.200839 14 6 0 0.189057 2.162598 0.727698 15 1 0 -0.706707 2.141476 1.334106 16 1 0 0.405563 3.147230 0.337569 17 6 0 -0.440407 -0.508874 1.784348 18 1 0 -0.684010 -1.490322 2.163896 19 1 0 -1.076335 0.268126 2.183725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467530 1.472324 0.000000 4 C 2.871113 2.524393 1.486227 0.000000 5 C 2.436306 2.832550 2.526001 1.471874 0.000000 6 C 1.457617 2.439550 2.875400 2.467813 1.346983 7 H 1.089505 2.133634 3.469034 3.959193 3.392691 8 H 2.130036 1.090131 2.187857 3.497310 3.922603 9 H 3.440777 3.922960 3.497941 2.186410 1.090508 10 H 2.184008 3.394771 3.962453 3.469130 2.134215 11 O 5.170996 4.471664 3.379213 3.194463 4.223705 12 S 4.777890 3.903112 3.095086 3.511641 4.544226 13 O 4.470819 3.735458 3.469289 4.095486 4.816245 14 C 4.214592 3.778288 2.484896 1.344514 2.440139 15 H 4.919091 4.221497 2.774318 2.145705 3.453505 16 H 4.873839 4.661749 3.485929 2.138313 2.700053 17 C 3.677032 2.443834 1.346961 2.487691 3.782517 18 H 4.042831 2.700384 2.137412 3.486168 4.663221 19 H 4.601639 3.453702 2.144796 2.775369 4.222624 6 7 8 9 10 6 C 0.000000 7 H 2.183818 0.000000 8 H 3.442541 2.491765 0.000000 9 H 2.130513 4.305685 5.012947 0.000000 10 H 1.088521 2.458484 4.305882 2.494426 0.000000 11 O 5.064472 6.119240 4.997840 4.600408 5.966417 12 S 5.062930 5.600525 4.160855 5.186760 6.007561 13 O 4.975951 5.075796 3.818427 5.563719 5.814733 14 C 3.673593 5.301826 4.656823 2.635413 4.571580 15 H 4.602353 6.002977 4.926457 3.717251 5.561813 16 H 4.041945 5.933182 5.612214 2.434097 4.762419 17 C 4.221877 4.574997 2.640843 4.659458 5.308196 18 H 4.878186 4.762996 2.437061 5.612827 5.936572 19 H 4.922367 5.561464 3.720186 4.925843 6.005504 11 12 13 14 15 11 O 0.000000 12 S 1.411807 0.000000 13 O 2.625434 1.409185 0.000000 14 C 2.832005 3.611332 4.564694 0.000000 15 H 2.561564 3.357988 4.536602 1.081929 0.000000 16 H 3.368572 4.388007 5.337378 1.081007 1.800493 17 C 3.258240 2.793454 3.423581 2.941002 2.701478 18 H 3.979076 3.184776 3.553936 4.021037 3.725456 19 H 3.009700 2.874278 3.869291 2.703748 2.089956 16 17 18 19 16 H 0.000000 17 C 4.021931 0.000000 18 H 5.101915 1.080111 0.000000 19 H 3.727406 1.080571 1.801792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101883 0.7235779 0.6271990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8390846101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000531 0.000282 0.000218 Rot= 1.000000 -0.000011 -0.000016 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119593303638E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040034 -0.000052559 -0.000118616 2 6 -0.000057587 0.000050619 -0.000098464 3 6 0.000193866 0.000159027 0.000072889 4 6 0.000373904 0.000142603 0.000142840 5 6 0.000451284 0.000034611 0.000226649 6 6 0.000223472 -0.000054636 0.000098709 7 1 -0.000024956 -0.000003208 -0.000020352 8 1 -0.000020351 0.000012329 -0.000021159 9 1 0.000054480 -0.000007011 0.000036790 10 1 0.000020965 -0.000012198 0.000012826 11 8 -0.001089427 -0.000288246 -0.000062471 12 16 -0.000824538 -0.000492351 -0.000419295 13 8 -0.000151534 -0.000108727 -0.000279821 14 6 0.000482182 0.000228497 0.000157116 15 1 0.000038999 0.000026271 0.000006698 16 1 0.000054670 0.000013056 0.000026375 17 6 0.000266253 0.000292872 0.000199836 18 1 0.000014689 0.000028837 0.000018534 19 1 0.000033664 0.000030214 0.000020917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089427 RMS 0.000251654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008561228 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 5.58114 # 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 2.535342 -1.196472 -0.265062 2 6 0 1.473147 -1.384493 0.542009 3 6 0 0.612670 -0.270464 0.973834 4 6 0 0.945474 1.082832 0.456987 5 6 0 2.128097 1.201182 -0.411401 6 6 0 2.874363 0.133837 -0.755136 7 1 0 3.171672 -2.022636 -0.580550 8 1 0 1.206276 -2.375325 0.910022 9 1 0 2.365961 2.202715 -0.771315 10 1 0 3.743972 0.222054 -1.403908 11 8 0 -2.123237 1.068246 -0.529441 12 16 0 -2.168429 -0.337633 -0.413048 13 8 0 -1.830205 -1.452035 -1.206061 14 6 0 0.200947 2.168095 0.731363 15 1 0 -0.696625 2.148326 1.335125 16 1 0 0.421805 3.152925 0.344293 17 6 0 -0.434007 -0.501688 1.789159 18 1 0 -0.680120 -1.482347 2.168992 19 1 0 -1.067461 0.277220 2.188697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472397 0.000000 4 C 2.871282 2.524551 1.486372 0.000000 5 C 2.436392 2.832607 2.526091 1.471971 0.000000 6 C 1.457680 2.439532 2.875422 2.467883 1.346957 7 H 1.089493 2.133624 3.469107 3.959339 3.392736 8 H 2.130007 1.090139 2.187894 3.497443 3.922667 9 H 3.440851 3.923009 3.498027 2.186469 1.090499 10 H 2.184027 3.394736 3.962485 3.469216 2.134201 11 O 5.186637 4.483070 3.396641 3.223389 4.255049 12 S 4.783823 3.907573 3.108450 3.531441 4.563780 13 O 4.473119 3.737974 3.480760 4.110435 4.831066 14 C 4.214568 3.778258 2.484931 1.344396 2.440234 15 H 4.918727 4.221108 2.774046 2.145435 3.453475 16 H 4.873973 4.661821 3.486021 2.138274 2.700335 17 C 3.676899 2.443761 1.346757 2.487641 3.782408 18 H 4.042961 2.700594 2.137374 3.486210 4.663243 19 H 4.601401 3.453630 2.144456 2.774841 4.222062 6 7 8 9 10 6 C 0.000000 7 H 2.183860 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 5.089211 6.131250 5.001589 4.636639 5.992068 12 S 5.076323 5.602139 4.158285 5.209838 6.020925 13 O 4.985106 5.073029 3.814511 5.581578 5.823501 14 C 3.673560 5.301750 4.656745 2.635627 4.571596 15 H 4.602098 6.002537 4.925968 3.717456 5.561630 16 H 4.042113 5.933257 5.612218 2.434589 4.762668 17 C 4.221687 4.574902 2.640820 4.659361 5.308012 18 H 4.878209 4.763212 2.437397 5.612816 5.936597 19 H 4.921858 5.561323 3.720334 4.925200 6.004977 11 12 13 14 15 11 O 0.000000 12 S 1.411413 0.000000 13 O 2.625928 1.408955 0.000000 14 C 2.863760 3.633496 4.580888 0.000000 15 H 2.584260 3.376731 4.550300 1.081921 0.000000 16 H 3.403900 4.412128 5.355446 1.080968 1.800514 17 C 3.270183 2.807997 3.438586 2.941061 2.701423 18 H 3.983673 3.192548 3.565754 4.021043 3.725237 19 H 3.021367 2.891237 3.885420 2.703348 2.089771 16 17 18 19 16 H 0.000000 17 C 4.021971 0.000000 18 H 5.101912 1.080063 0.000000 19 H 3.726851 1.080551 1.801804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070838 0.7193186 0.6236342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4950708674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000533 0.000283 0.000202 Rot= 1.000000 -0.000009 -0.000010 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120809984055E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.000030900 -0.000043748 -0.000103558 2 6 -0.000059793 0.000047688 -0.000100770 3 6 0.000171809 0.000145310 0.000053625 4 6 0.000342323 0.000130056 0.000121316 5 6 0.000422801 0.000030810 0.000212937 6 6 0.000218883 -0.000050353 0.000106485 7 1 -0.000022320 -0.000001796 -0.000017727 8 1 -0.000019637 0.000013104 -0.000021634 9 1 0.000050575 -0.000008079 0.000035054 10 1 0.000020894 -0.000011463 0.000014561 11 8 -0.000994712 -0.000275524 -0.000032933 12 16 -0.000755763 -0.000453143 -0.000352330 13 8 -0.000140526 -0.000087198 -0.000258660 14 6 0.000434992 0.000206926 0.000122570 15 1 0.000035367 0.000024083 0.000003601 16 1 0.000049227 0.000011224 0.000021972 17 6 0.000233783 0.000268234 0.000162912 18 1 0.000012016 0.000026593 0.000014497 19 1 0.000030982 0.000027278 0.000018081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994712 RMS 0.000229215 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 = 0.009508284 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 5.84692 # 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 2.534499 -1.197969 -0.267648 2 6 0 1.471615 -1.383373 0.539059 3 6 0 0.616994 -0.266442 0.975217 4 6 0 0.954466 1.086518 0.460158 5 6 0 2.139424 1.202302 -0.405539 6 6 0 2.880754 0.132527 -0.752297 7 1 0 3.166219 -2.026293 -0.586680 8 1 0 1.199623 -2.374151 0.903475 9 1 0 2.382941 2.204006 -0.761145 10 1 0 3.751747 0.218820 -1.399493 11 8 0 -2.143248 1.063519 -0.529884 12 16 0 -2.176078 -0.342586 -0.416393 13 8 0 -1.833031 -1.453850 -1.211366 14 6 0 0.212682 2.173552 0.734446 15 1 0 -0.686762 2.155214 1.335450 16 1 0 0.437885 3.158506 0.350309 17 6 0 -0.427858 -0.494483 1.793470 18 1 0 -0.676637 -1.474386 2.173391 19 1 0 -1.058610 0.286362 2.193458 --------------------------------------------------------------------- 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 2.871425 2.524684 1.486497 0.000000 5 C 2.436472 2.832658 2.526161 1.472061 0.000000 6 C 1.457737 2.439514 2.875429 2.467941 1.346934 7 H 1.089482 2.133616 3.469170 3.959458 3.392778 8 H 2.129983 1.090147 2.187930 3.497551 3.922724 9 H 3.440921 3.923051 3.498089 2.186526 1.090488 10 H 2.184046 3.394703 3.962500 3.469291 2.134190 11 O 5.202347 4.494124 3.413659 3.252160 4.286724 12 S 4.789920 3.911750 3.121479 3.551194 4.583705 13 O 4.475645 3.740273 3.491949 4.125239 4.846122 14 C 4.214520 3.778201 2.484957 1.344292 2.440333 15 H 4.918361 4.220714 2.773800 2.145198 3.453463 16 H 4.874068 4.661855 3.486096 2.138237 2.700607 17 C 3.676773 2.443700 1.346573 2.487591 3.782282 18 H 4.043077 2.700798 2.137342 3.486244 4.663233 19 H 4.601164 3.453561 2.144144 2.774356 4.221511 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 5.013054 0.000000 10 H 1.088548 2.458463 4.305868 2.494410 0.000000 11 O 5.114374 6.143338 5.004685 4.673391 6.018365 12 S 5.090198 5.603927 4.155077 5.233415 6.034963 13 O 4.994708 5.070544 3.810052 5.599734 5.832921 14 C 3.673527 5.301646 4.656633 2.635857 4.571614 15 H 4.601861 6.002086 4.925464 3.717682 5.561465 16 H 4.042265 5.933287 5.612177 2.435086 4.762903 17 C 4.221492 4.574816 2.640821 4.659237 5.307817 18 H 4.878202 4.763416 2.437748 5.612760 5.936584 19 H 4.921355 5.561179 3.720484 4.924561 6.004448 11 12 13 14 15 11 O 0.000000 12 S 1.411059 0.000000 13 O 2.626366 1.408749 0.000000 14 C 2.895015 3.655346 4.596648 0.000000 15 H 2.606266 3.394999 4.563502 1.081915 0.000000 16 H 3.438889 4.436020 5.373055 1.080931 1.800535 17 C 3.281449 2.821850 3.453105 2.941129 2.701428 18 H 3.987430 3.199418 3.576905 4.021058 3.725083 19 H 3.032656 2.907857 3.901396 2.703033 2.089751 16 17 18 19 16 H 0.000000 17 C 4.022009 0.000000 18 H 5.101909 1.080019 0.000000 19 H 3.726380 1.080536 1.801816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044139 0.7150902 0.6200422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1590220094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000534 0.000284 0.000185 Rot= 1.000000 -0.000008 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121919333602E-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 -0.000022742 -0.000035703 -0.000090364 2 6 -0.000060324 0.000044895 -0.000101882 3 6 0.000152308 0.000132361 0.000037268 4 6 0.000313035 0.000118252 0.000102128 5 6 0.000395693 0.000027429 0.000200642 6 6 0.000213318 -0.000046685 0.000112409 7 1 -0.000019900 -0.000000514 -0.000015453 8 1 -0.000018691 0.000013928 -0.000021935 9 1 0.000046815 -0.000009125 0.000033554 10 1 0.000020526 -0.000010842 0.000016030 11 8 -0.000906454 -0.000262465 -0.000007043 12 16 -0.000693286 -0.000415467 -0.000295485 13 8 -0.000130993 -0.000068285 -0.000238149 14 6 0.000390753 0.000186679 0.000091463 15 1 0.000031933 0.000021932 0.000000537 16 1 0.000044148 0.000009525 0.000018115 17 6 0.000205518 0.000245080 0.000131543 18 1 0.000009815 0.000024537 0.000011127 19 1 0.000028528 0.000024468 0.000015496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906454 RMS 0.000208832 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 = 0.010645844 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 6.11269 # 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 2.533815 -1.199403 -0.270104 2 6 0 1.469927 -1.382223 0.535814 3 6 0 0.621196 -0.262411 0.976257 4 6 0 0.963463 1.090182 0.463082 5 6 0 2.151056 1.203412 -0.399476 6 6 0 2.887574 0.131250 -0.749029 7 1 0 3.160968 -2.029853 -0.592566 8 1 0 1.192573 -2.372942 0.896351 9 1 0 2.400372 2.205255 -0.750611 10 1 0 3.760221 0.215631 -1.394267 11 8 0 -2.163233 1.058672 -0.529809 12 16 0 -2.183779 -0.347593 -0.419447 13 8 0 -1.835916 -1.455458 -1.216738 14 6 0 0.224211 2.178944 0.736896 15 1 0 -0.677220 2.162087 1.334953 16 1 0 0.453749 3.163957 0.355583 17 6 0 -0.421942 -0.487281 1.797296 18 1 0 -0.673524 -1.466456 2.177128 19 1 0 -1.049791 0.295523 2.197992 --------------------------------------------------------------------- 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 1.486607 0.000000 5 C 2.436547 2.832704 2.526212 1.472143 0.000000 6 C 1.457790 2.439497 2.875422 2.467989 1.346915 7 H 1.089472 2.133609 3.469222 3.959550 3.392817 8 H 2.129962 1.090154 2.187966 3.497633 3.922775 9 H 3.440986 3.923087 3.498130 2.186583 1.090478 10 H 2.184064 3.394672 3.962498 3.469357 2.134182 11 O 5.218104 4.504817 3.430239 3.280710 4.318683 12 S 4.796204 3.915680 3.134187 3.570880 4.603999 13 O 4.478418 3.742379 3.502855 4.139879 4.861425 14 C 4.214445 3.778115 2.484976 1.344199 2.440438 15 H 4.917984 4.220308 2.773578 2.144990 3.453469 16 H 4.874122 4.661851 3.486154 2.138202 2.700870 17 C 3.676651 2.443650 1.346406 2.487542 3.782138 18 H 4.043178 2.700998 2.137315 3.486270 4.663189 19 H 4.600927 3.453497 2.143857 2.773911 4.220962 6 7 8 9 10 6 C 0.000000 7 H 2.183939 0.000000 8 H 3.442569 2.491819 0.000000 9 H 2.130461 4.305766 5.013097 0.000000 10 H 1.088561 2.458460 4.305863 2.494411 0.000000 11 O 5.139925 6.155489 5.007129 4.710615 6.045273 12 S 5.104560 5.605915 4.151278 5.257484 6.049680 13 O 5.004773 5.068370 3.805085 5.618205 5.843014 14 C 3.673490 5.301508 4.656481 2.636104 4.571632 15 H 4.601635 6.001615 4.924935 3.717931 5.561315 16 H 4.042399 5.933269 5.612088 2.435593 4.763125 17 C 4.221286 4.574737 2.640848 4.659081 5.307603 18 H 4.878164 4.763607 2.438119 5.612660 5.936529 19 H 4.920850 5.561032 3.720641 4.923916 6.003909 11 12 13 14 15 11 O 0.000000 12 S 1.410739 0.000000 13 O 2.626758 1.408561 0.000000 14 C 2.925652 3.676810 4.611907 0.000000 15 H 2.627375 3.412644 4.576061 1.081912 0.000000 16 H 3.473433 4.459620 5.390153 1.080897 1.800555 17 C 3.292033 2.835054 3.467144 2.941210 2.701496 18 H 3.990365 3.205452 3.587423 4.021086 3.724996 19 H 3.043525 2.924126 3.917181 2.702805 2.089905 16 17 18 19 16 H 0.000000 17 C 4.022053 0.000000 18 H 5.101911 1.079976 0.000000 19 H 3.725991 1.080524 1.801827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021848 0.7108928 0.6164275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8312033274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000535 0.000284 0.000167 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122930927983E-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=2.08D-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 -0.000015449 -0.000028337 -0.000078779 2 6 -0.000059459 0.000042196 -0.000102083 3 6 0.000135091 0.000120128 0.000023429 4 6 0.000285869 0.000107179 0.000084948 5 6 0.000369912 0.000024437 0.000189679 6 6 0.000207053 -0.000043534 0.000116875 7 1 -0.000017675 0.000000660 -0.000013484 8 1 -0.000017560 0.000014790 -0.000022107 9 1 0.000043189 -0.000010174 0.000032279 10 1 0.000019899 -0.000010325 0.000017300 11 8 -0.000824155 -0.000249129 0.000015615 12 16 -0.000636514 -0.000379497 -0.000247062 13 8 -0.000122782 -0.000051536 -0.000218509 14 6 0.000349160 0.000167605 0.000063202 15 1 0.000028731 0.000019828 -0.000002497 16 1 0.000039388 0.000007955 0.000014703 17 6 0.000180987 0.000223317 0.000105001 18 1 0.000008021 0.000022643 0.000008322 19 1 0.000026293 0.000021795 0.000013168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824155 RMS 0.000190278 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 = 0.012007222 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 6.37846 # 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 2.533305 -1.200773 -0.272432 2 6 0 1.468103 -1.381047 0.532274 3 6 0 0.625279 -0.258384 0.976956 4 6 0 0.972446 1.093810 0.465749 5 6 0 2.162993 1.204510 -0.393187 6 6 0 2.894828 0.130008 -0.745317 7 1 0 3.155941 -2.033307 -0.598223 8 1 0 1.185161 -2.371697 0.888651 9 1 0 2.418255 2.206465 -0.739666 10 1 0 3.769401 0.212495 -1.388208 11 8 0 -2.183145 1.053724 -0.529188 12 16 0 -2.191538 -0.352639 -0.422221 13 8 0 -1.838878 -1.456850 -1.222165 14 6 0 0.235471 2.184241 0.738651 15 1 0 -0.668110 2.168889 1.333495 16 1 0 0.469334 3.169255 0.360067 17 6 0 -0.416240 -0.480102 1.800656 18 1 0 -0.670740 -1.458574 2.180242 19 1 0 -1.041009 0.304672 2.202289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472571 0.000000 4 C 2.871638 2.524880 1.486703 0.000000 5 C 2.436617 2.832748 2.526246 1.472219 0.000000 6 C 1.457840 2.439482 2.875401 2.468025 1.346898 7 H 1.089463 2.133604 3.469264 3.959615 3.392853 8 H 2.129946 1.090160 2.188003 3.497689 3.922821 9 H 3.441049 3.923119 3.498148 2.186639 1.090468 10 H 2.184082 3.394643 3.962478 3.469414 2.134177 11 O 5.233888 4.515133 3.446353 3.308967 4.350879 12 S 4.802698 3.919395 3.146591 3.590473 4.624661 13 O 4.481468 3.744319 3.513477 4.154331 4.876988 14 C 4.214339 3.777996 2.484987 1.344116 2.440547 15 H 4.917589 4.219882 2.773379 2.144808 3.453491 16 H 4.874133 4.661807 3.486199 2.138168 2.701128 17 C 3.676531 2.443613 1.346255 2.487494 3.781972 18 H 4.043263 2.701196 2.137292 3.486289 4.663111 19 H 4.600688 3.453439 2.143592 2.773501 4.220407 6 7 8 9 10 6 C 0.000000 7 H 2.183976 0.000000 8 H 3.442579 2.491843 0.000000 9 H 2.130453 4.305794 5.013134 0.000000 10 H 1.088573 2.458462 4.305861 2.494419 0.000000 11 O 5.165828 6.167688 5.008919 4.748262 6.072758 12 S 5.119420 5.608133 4.146936 5.282042 6.065089 13 O 5.015324 5.066540 3.799644 5.637009 5.853809 14 C 3.673447 5.301330 4.656285 2.636372 4.571649 15 H 4.601415 6.001113 4.924370 3.718205 5.561173 16 H 4.042514 5.933198 5.611948 2.436117 4.763333 17 C 4.221065 4.574664 2.640903 4.658888 5.307367 18 H 4.878091 4.763788 2.438518 5.612510 5.936427 19 H 4.920336 5.560882 3.720810 4.923253 6.003350 11 12 13 14 15 11 O 0.000000 12 S 1.410450 0.000000 13 O 2.627113 1.408390 0.000000 14 C 2.955535 3.697804 4.626583 0.000000 15 H 2.647359 3.429500 4.587819 1.081912 0.000000 16 H 3.507405 4.482850 5.406676 1.080865 1.800575 17 C 3.301931 2.847650 3.480715 2.941311 2.701635 18 H 3.992496 3.210722 3.597349 4.021133 3.724980 19 H 3.053935 2.940039 3.932740 2.702669 2.090254 16 17 18 19 16 H 0.000000 17 C 4.022107 0.000000 18 H 5.101922 1.079936 0.000000 19 H 3.725688 1.080516 1.801838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004056 0.7067264 0.6127952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5119125776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000535 0.000282 0.000148 Rot= 1.000000 -0.000003 0.000006 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123853412883E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008884 -0.000021552 -0.000068556 2 6 -0.000057462 0.000039557 -0.000101643 3 6 0.000119897 0.000108562 0.000011745 4 6 0.000260643 0.000096855 0.000069462 5 6 0.000345395 0.000021822 0.000179960 6 6 0.000200364 -0.000040860 0.000120250 7 1 -0.000015628 0.000001732 -0.000011782 8 1 -0.000016279 0.000015685 -0.000022196 9 1 0.000039681 -0.000011239 0.000031218 10 1 0.000019056 -0.000009903 0.000018439 11 8 -0.000747466 -0.000235560 0.000035428 12 16 -0.000584900 -0.000345398 -0.000205657 13 8 -0.000115769 -0.000036580 -0.000199878 14 6 0.000310016 0.000149561 0.000037325 15 1 0.000025814 0.000017777 -0.000005500 16 1 0.000034912 0.000006511 0.000011655 17 6 0.000159769 0.000202876 0.000082631 18 1 0.000006581 0.000020890 0.000006013 19 1 0.000024261 0.000019263 0.000011085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747466 RMS 0.000173378 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 = 0.013625042 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 6.64423 # 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 2.532988 -1.202074 -0.274634 2 6 0 1.466166 -1.379849 0.528437 3 6 0 0.629247 -0.254379 0.977314 4 6 0 0.981391 1.097388 0.468143 5 6 0 2.175235 1.205598 -0.386647 6 6 0 2.902526 0.128808 -0.741143 7 1 0 3.151165 -2.036645 -0.603661 8 1 0 1.177419 -2.370420 0.880366 9 1 0 2.436588 2.207642 -0.728258 10 1 0 3.779304 0.209423 -1.381280 11 8 0 -2.202933 1.048695 -0.527988 12 16 0 -2.199361 -0.357702 -0.424720 13 8 0 -1.841934 -1.458017 -1.227636 14 6 0 0.246395 2.189413 0.739636 15 1 0 -0.659547 2.175560 1.330921 16 1 0 0.484561 3.174374 0.363695 17 6 0 -0.410730 -0.472972 1.803567 18 1 0 -0.668240 -1.450762 2.182771 19 1 0 -1.032264 0.313773 2.206346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472618 0.000000 4 C 2.871706 2.524944 1.486787 0.000000 5 C 2.436682 2.832789 2.526262 1.472290 0.000000 6 C 1.457888 2.439469 2.875365 2.468051 1.346883 7 H 1.089454 2.133600 3.469297 3.959651 3.392885 8 H 2.129935 1.090165 2.188040 3.497720 3.922864 9 H 3.441109 3.923148 3.498143 2.186695 1.090457 10 H 2.184100 3.394615 3.962441 3.469461 2.134173 11 O 5.249676 4.525058 3.461963 3.336851 4.383258 12 S 4.809430 3.922930 3.158703 3.609942 4.645692 13 O 4.484825 3.746121 3.523817 4.168564 4.892826 14 C 4.214195 3.777840 2.484992 1.344042 2.440662 15 H 4.917164 4.219427 2.773199 2.144649 3.453528 16 H 4.874096 4.661720 3.486232 2.138135 2.701383 17 C 3.676409 2.443588 1.346117 2.487447 3.781779 18 H 4.043333 2.701396 2.137272 3.486302 4.662993 19 H 4.600443 3.453388 2.143347 2.773123 4.219836 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 5.013165 0.000000 10 H 1.088584 2.458469 4.305861 2.494434 0.000000 11 O 5.192046 6.179920 5.010049 4.786274 6.100790 12 S 5.134790 5.610615 4.142093 5.307085 6.081206 13 O 5.026389 5.065095 3.793764 5.656163 5.865345 14 C 3.673395 5.301104 4.656038 2.636663 4.571662 15 H 4.601196 6.000566 4.923756 3.718508 5.561036 16 H 4.042609 5.933066 5.611751 2.436666 4.763528 17 C 4.220824 4.574595 2.640990 4.658653 5.307099 18 H 4.877979 4.763960 2.438952 5.612305 5.936272 19 H 4.919805 5.560727 3.720997 4.922558 6.002761 11 12 13 14 15 11 O 0.000000 12 S 1.410188 0.000000 13 O 2.627439 1.408233 0.000000 14 C 2.984513 3.718231 4.640584 0.000000 15 H 2.665972 3.445391 4.598601 1.081915 0.000000 16 H 3.540655 4.505619 5.422542 1.080835 1.800595 17 C 3.311135 2.859678 3.493831 2.941438 2.701856 18 H 3.993844 3.215295 3.606728 4.021203 3.725042 19 H 3.063848 2.955589 3.948042 2.702634 2.090822 16 17 18 19 16 H 0.000000 17 C 4.022178 0.000000 18 H 5.101948 1.079899 0.000000 19 H 3.725475 1.080511 1.801847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990893 0.7025911 0.6091503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2015168706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124694751832E-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=2.10D-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 -0.000002940 -0.000015273 -0.000059473 2 6 -0.000054546 0.000036939 -0.000100811 3 6 0.000106459 0.000097620 0.000001867 4 6 0.000237208 0.000087344 0.000055405 5 6 0.000322074 0.000019586 0.000171415 6 6 0.000193491 -0.000038632 0.000122839 7 1 -0.000013726 0.000002716 -0.000010301 8 1 -0.000014881 0.000016618 -0.000022239 9 1 0.000036270 -0.000012334 0.000030362 10 1 0.000018018 -0.000009574 0.000019511 11 8 -0.000676151 -0.000221826 0.000052747 12 16 -0.000537955 -0.000313271 -0.000170099 13 8 -0.000109846 -0.000023127 -0.000182348 14 6 0.000273219 0.000132411 0.000013482 15 1 0.000023238 0.000015780 -0.000008493 16 1 0.000030695 0.000005189 0.000008908 17 6 0.000141503 0.000183704 0.000063865 18 1 0.000005439 0.000019252 0.000004123 19 1 0.000022429 0.000016880 0.000009240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676151 RMS 0.000158004 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 = 0.015551383 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 6.91000 # 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 2.532885 -1.203303 -0.276708 2 6 0 1.464136 -1.378634 0.524297 3 6 0 0.633103 -0.250415 0.977327 4 6 0 0.990270 1.100898 0.470242 5 6 0 2.187779 1.206673 -0.379828 6 6 0 2.910680 0.127656 -0.736478 7 1 0 3.146672 -2.039851 -0.608886 8 1 0 1.169382 -2.369115 0.871482 9 1 0 2.455366 2.208787 -0.716334 10 1 0 3.789949 0.206431 -1.373436 11 8 0 -2.222540 1.043609 -0.526176 12 16 0 -2.207255 -0.362762 -0.426947 13 8 0 -1.845105 -1.458941 -1.233143 14 6 0 0.256902 2.194422 0.739766 15 1 0 -0.651658 2.182034 1.327065 16 1 0 0.499340 3.179283 0.366384 17 6 0 -0.405390 -0.465918 1.806048 18 1 0 -0.665977 -1.443047 2.184752 19 1 0 -1.023555 0.322788 2.210163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467746 1.472661 0.000000 4 C 2.871748 2.524985 1.486859 0.000000 5 C 2.436743 2.832828 2.526261 1.472357 0.000000 6 C 1.457934 2.439458 2.875312 2.468065 1.346871 7 H 1.089445 2.133597 3.469320 3.959658 3.392914 8 H 2.129929 1.090170 2.188079 3.497723 3.922903 9 H 3.441168 3.923174 3.498114 2.186752 1.090445 10 H 2.184119 3.394589 3.962382 3.469499 2.134172 11 O 5.265445 4.534571 3.477027 3.364265 4.415758 12 S 4.816430 3.926318 3.170527 3.629244 4.667084 13 O 4.488531 3.747815 3.533869 4.182541 4.908951 14 C 4.214006 3.777640 2.484992 1.343974 2.440783 15 H 4.916697 4.218931 2.773037 2.144512 3.453580 16 H 4.874006 4.661585 3.486255 2.138103 2.701638 17 C 3.676284 2.443576 1.345990 2.487401 3.781553 18 H 4.043386 2.701599 2.137254 3.486310 4.662833 19 H 4.600190 3.453344 2.143120 2.772774 4.219239 6 7 8 9 10 6 C 0.000000 7 H 2.184047 0.000000 8 H 3.442604 2.491902 0.000000 9 H 2.130450 4.305853 5.013192 0.000000 10 H 1.088594 2.458481 4.305864 2.494458 0.000000 11 O 5.218538 6.192172 5.010516 4.824583 6.129335 12 S 5.150687 5.613400 4.136792 5.332602 6.098055 13 O 5.038001 5.064088 3.787479 5.675683 5.877668 14 C 3.673330 5.300820 4.655731 2.636983 4.571668 15 H 4.600970 5.999961 4.923078 3.718844 5.560898 16 H 4.042684 5.932864 5.611488 2.437249 4.763710 17 C 4.220556 4.574529 2.641113 4.658367 5.306792 18 H 4.877824 4.764124 2.439430 5.612038 5.936056 19 H 4.919245 5.560566 3.721207 4.921816 6.002128 11 12 13 14 15 11 O 0.000000 12 S 1.409950 0.000000 13 O 2.627740 1.408089 0.000000 14 C 3.012409 3.737977 4.653801 0.000000 15 H 2.682943 3.460119 4.608218 1.081922 0.000000 16 H 3.573009 4.527815 5.437650 1.080807 1.800614 17 C 3.319635 2.871172 3.506502 2.941598 2.702170 18 H 3.994431 3.219243 3.615605 4.021302 3.725190 19 H 3.073223 2.970770 3.963062 2.702712 2.091642 16 17 18 19 16 H 0.000000 17 C 4.022271 0.000000 18 H 5.101996 1.079862 0.000000 19 H 3.725358 1.080507 1.801855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982526 0.6984883 0.6054989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9004882106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000532 0.000275 0.000106 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125462428937E-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 0.000002481 -0.000009443 -0.000051327 2 6 -0.000050883 0.000034336 -0.000099777 3 6 0.000094593 0.000087277 -0.000006491 4 6 0.000215436 0.000078744 0.000042565 5 6 0.000299863 0.000017730 0.000163989 6 6 0.000186655 -0.000036830 0.000124900 7 1 -0.000011952 0.000003606 -0.000009019 8 1 -0.000013390 0.000017590 -0.000022277 9 1 0.000032947 -0.000013463 0.000029705 10 1 0.000016800 -0.000009333 0.000020569 11 8 -0.000610039 -0.000207981 0.000067885 12 16 -0.000495289 -0.000283202 -0.000139411 13 8 -0.000104904 -0.000010962 -0.000165982 14 6 0.000238706 0.000115998 -0.000008626 15 1 0.000021075 0.000013830 -0.000011497 16 1 0.000026728 0.000003985 0.000006413 17 6 0.000125837 0.000165759 0.000048176 18 1 0.000004554 0.000017711 0.000002594 19 1 0.000020782 0.000014647 0.000007611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610039 RMS 0.000144060 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 = 0.017845294 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.17576 # 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 2.533022 -1.204453 -0.278649 2 6 0 1.462038 -1.377412 0.519848 3 6 0 0.636847 -0.246514 0.976989 4 6 0 0.999048 1.104321 0.472019 5 6 0 2.200617 1.207737 -0.372703 6 6 0 2.919303 0.126563 -0.731292 7 1 0 3.142503 -2.042910 -0.613899 8 1 0 1.161086 -2.367790 0.861979 9 1 0 2.474575 2.209904 -0.703840 10 1 0 3.801365 0.203540 -1.364615 11 8 0 -2.241899 1.038495 -0.523713 12 16 0 -2.215220 -0.367794 -0.428898 13 8 0 -1.848412 -1.459605 -1.238675 14 6 0 0.266903 2.199224 0.738942 15 1 0 -0.644577 2.188239 1.321749 16 1 0 0.513562 3.183945 0.368038 17 6 0 -0.400197 -0.458976 1.808115 18 1 0 -0.663899 -1.435462 2.186222 19 1 0 -1.014878 0.331672 2.213742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467742 1.472700 0.000000 4 C 2.871762 2.525003 1.486923 0.000000 5 C 2.436801 2.832867 2.526240 1.472419 0.000000 6 C 1.457979 2.439449 2.875242 2.468066 1.346861 7 H 1.089436 2.133596 3.469334 3.959631 3.392938 8 H 2.129928 1.090173 2.188119 3.497697 3.922940 9 H 3.441226 3.923197 3.498059 2.186810 1.090433 10 H 2.184139 3.394563 3.962301 3.469526 2.134173 11 O 5.281169 4.543652 3.491495 3.391099 4.448302 12 S 4.823730 3.929589 3.182061 3.648327 4.688823 13 O 4.492629 3.749431 3.543624 4.196215 4.925368 14 C 4.213764 3.777390 2.484988 1.343912 2.440912 15 H 4.916174 4.218381 2.772892 2.144393 3.453647 16 H 4.873855 4.661397 3.486269 2.138070 2.701897 17 C 3.676152 2.443578 1.345872 2.487355 3.781287 18 H 4.043421 2.701811 2.137237 3.486313 4.662622 19 H 4.599922 3.453311 2.142907 2.772451 4.218601 6 7 8 9 10 6 C 0.000000 7 H 2.184081 0.000000 8 H 3.442621 2.491942 0.000000 9 H 2.130457 4.305885 5.013215 0.000000 10 H 1.088603 2.458498 4.305872 2.494493 0.000000 11 O 5.245257 6.204432 5.010312 4.863103 6.158352 12 S 5.167123 5.616532 4.131076 5.358572 6.115658 13 O 5.050196 5.063578 3.780824 5.695574 5.890831 14 C 3.673247 5.300468 4.655355 2.637337 4.571666 15 H 4.600732 5.999278 4.922318 3.719218 5.560754 16 H 4.042735 5.932583 5.611152 2.437878 4.763879 17 C 4.220252 4.574464 2.641278 4.658020 5.306436 18 H 4.877617 4.764281 2.439965 5.611699 5.935769 19 H 4.918646 5.560396 3.721448 4.921008 6.001437 11 12 13 14 15 11 O 0.000000 12 S 1.409734 0.000000 13 O 2.628023 1.407955 0.000000 14 C 3.039026 3.756910 4.666108 0.000000 15 H 2.697977 3.473469 4.616465 1.081933 0.000000 16 H 3.604267 4.549308 5.451881 1.080780 1.800633 17 C 3.327417 2.882160 3.518737 2.941800 2.702596 18 H 3.994282 3.222633 3.624027 4.021437 3.725439 19 H 3.082019 2.985569 3.977767 2.702915 2.092753 16 17 18 19 16 H 0.000000 17 C 4.022394 0.000000 18 H 5.102070 1.079827 0.000000 19 H 3.725347 1.080504 1.801861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979162 0.6944204 0.6018487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6094436218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 0.000024 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126163605881E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 0.000007446 -0.000003997 -0.000043947 2 6 -0.000046600 0.000031718 -0.000098740 3 6 0.000084092 0.000077535 -0.000013575 4 6 0.000195210 0.000071186 0.000030769 5 6 0.000278701 0.000016286 0.000157659 6 6 0.000180031 -0.000035454 0.000126638 7 1 -0.000010279 0.000004402 -0.000007897 8 1 -0.000011822 0.000018604 -0.000022332 9 1 0.000029689 -0.000014625 0.000029232 10 1 0.000015400 -0.000009186 0.000021669 11 8 -0.000548997 -0.000194124 0.000081139 12 16 -0.000456546 -0.000255256 -0.000112831 13 8 -0.000100872 0.000000123 -0.000150789 14 6 0.000206473 0.000100153 -0.000029245 15 1 0.000019403 0.000011912 -0.000014539 16 1 0.000023004 0.000002899 0.000004132 17 6 0.000112475 0.000149007 0.000035106 18 1 0.000003883 0.000016252 0.000001373 19 1 0.000019308 0.000012567 0.000006178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548997 RMS 0.000131481 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 = 0.020589079 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.44151 # 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 2.533431 -1.205518 -0.280447 2 6 0 1.459897 -1.376192 0.515080 3 6 0 0.640479 -0.242705 0.976292 4 6 0 1.007682 1.107631 0.473444 5 6 0 2.213732 1.208786 -0.365248 6 6 0 2.928410 0.125537 -0.725550 7 1 0 3.138710 -2.045802 -0.618694 8 1 0 1.152572 -2.366458 0.851836 9 1 0 2.494184 2.210997 -0.690726 10 1 0 3.813575 0.200772 -1.354752 11 8 0 -2.260934 1.033386 -0.520561 12 16 0 -2.223253 -0.372772 -0.430568 13 8 0 -1.851878 -1.459985 -1.244221 14 6 0 0.276298 2.203773 0.737058 15 1 0 -0.638443 2.194095 1.314787 16 1 0 0.527106 3.188315 0.368546 17 6 0 -0.395131 -0.452187 1.809781 18 1 0 -0.661955 -1.428046 2.187218 19 1 0 -1.006232 0.340371 2.217084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467726 1.472737 0.000000 4 C 2.871745 2.524997 1.486977 0.000000 5 C 2.436856 2.832907 2.526199 1.472479 0.000000 6 C 1.458024 2.439444 2.875151 2.468053 1.346852 7 H 1.089427 2.133597 3.469337 3.959569 3.392958 8 H 2.129933 1.090174 2.188163 3.497638 3.922974 9 H 3.441286 3.923219 3.497975 2.186869 1.090420 10 H 2.184160 3.394539 3.962194 3.469543 2.134176 11 O 5.296818 4.552274 3.505306 3.417222 4.480794 12 S 4.831361 3.932772 3.193295 3.667120 4.710884 13 O 4.497172 3.751002 3.553068 4.209526 4.942077 14 C 4.213459 3.777080 2.484979 1.343854 2.441051 15 H 4.915581 4.217762 2.772763 2.144293 3.453731 16 H 4.873634 4.661148 3.486275 2.138038 2.702165 17 C 3.676009 2.443597 1.345762 2.487311 3.780973 18 H 4.043437 2.702034 2.137220 3.486312 4.662354 19 H 4.599635 3.453287 2.142708 2.772150 4.217908 6 7 8 9 10 6 C 0.000000 7 H 2.184116 0.000000 8 H 3.442643 2.491992 0.000000 9 H 2.130471 4.305919 5.013234 0.000000 10 H 1.088611 2.458520 4.305884 2.494539 0.000000 11 O 5.272143 6.216686 5.009435 4.901721 6.187792 12 S 5.184106 5.620060 4.124990 5.384957 6.134033 13 O 5.063009 5.063639 3.773841 5.715831 5.904887 14 C 3.673144 5.300034 4.654895 2.637734 4.571653 15 H 4.600473 5.998497 4.921454 3.719641 5.560598 16 H 4.042761 5.932209 5.610730 2.438567 4.764037 17 C 4.219905 4.574400 2.641492 4.657599 5.306019 18 H 4.877352 4.764433 2.440568 5.611276 5.935400 19 H 4.917992 5.560216 3.721728 4.920113 6.000669 11 12 13 14 15 11 O 0.000000 12 S 1.409538 0.000000 13 O 2.628290 1.407829 0.000000 14 C 3.064140 3.774876 4.677363 0.000000 15 H 2.710761 3.485211 4.623121 1.081950 0.000000 16 H 3.634198 4.569945 5.465096 1.080754 1.800653 17 C 3.334462 2.892663 3.530538 2.942053 2.703151 18 H 3.993425 3.225532 3.632039 4.021616 3.725801 19 H 3.090185 2.999962 3.992121 2.703262 2.094206 16 17 18 19 16 H 0.000000 17 C 4.022554 0.000000 18 H 5.102179 1.079794 0.000000 19 H 3.725453 1.080503 1.801865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981041 0.6903922 0.5982090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3291731859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126805235194E-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=2.13D-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 0.000011989 0.000001076 -0.000037178 2 6 -0.000041759 0.000029090 -0.000097828 3 6 0.000074792 0.000068407 -0.000019604 4 6 0.000176415 0.000064837 0.000019869 5 6 0.000258516 0.000015267 0.000152422 6 6 0.000173755 -0.000034472 0.000128206 7 1 -0.000008698 0.000005095 -0.000006925 8 1 -0.000010190 0.000019652 -0.000022418 9 1 0.000026483 -0.000015810 0.000028937 10 1 0.000013807 -0.000009128 0.000022848 11 8 -0.000492887 -0.000180362 0.000092794 12 16 -0.000421468 -0.000229447 -0.000089724 13 8 -0.000097662 0.000010266 -0.000136782 14 6 0.000176570 0.000084682 -0.000048557 15 1 0.000018299 0.000010004 -0.000017659 16 1 0.000019524 0.000001924 0.000002031 17 6 0.000101135 0.000133418 0.000024235 18 1 0.000003385 0.000014856 0.000000413 19 1 0.000017995 0.000010645 0.000004921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492887 RMS 0.000120220 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 = 0.023873569 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 7.70724 # 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 2.534144 -1.206491 -0.282090 2 6 0 1.457741 -1.374988 0.509990 3 6 0 0.643993 -0.239019 0.975226 4 6 0 1.016123 1.110802 0.474481 5 6 0 2.227096 1.209822 -0.357443 6 6 0 2.938005 0.124594 -0.719216 7 1 0 3.135351 -2.048504 -0.623257 8 1 0 1.143890 -2.365132 0.841038 9 1 0 2.514147 2.212069 -0.676952 10 1 0 3.826597 0.198156 -1.343781 11 8 0 -2.279553 1.028323 -0.516683 12 16 0 -2.231347 -0.377662 -0.431946 13 8 0 -1.855524 -1.460057 -1.249767 14 6 0 0.284978 2.208014 0.734002 15 1 0 -0.633399 2.199514 1.305997 16 1 0 0.539835 3.192347 0.367789 17 6 0 -0.390175 -0.445597 1.811061 18 1 0 -0.660093 -1.420848 2.187775 19 1 0 -0.997620 0.348827 2.220189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467694 1.472771 0.000000 4 C 2.871695 2.524963 1.487025 0.000000 5 C 2.436908 2.832948 2.526136 1.472535 0.000000 6 C 1.458070 2.439442 2.875037 2.468026 1.346844 7 H 1.089417 2.133599 3.469329 3.959466 3.392974 8 H 2.129946 1.090174 2.188209 3.497542 3.923007 9 H 3.441347 3.923239 3.497857 2.186931 1.090405 10 H 2.184183 3.394515 3.962055 3.469548 2.134182 11 O 5.312354 4.560409 3.518390 3.442482 4.513112 12 S 4.839351 3.935896 3.204206 3.685538 4.733220 13 O 4.502209 3.752560 3.562178 4.222405 4.959060 14 C 4.213079 3.776700 2.484966 1.343800 2.441201 15 H 4.914898 4.217056 2.772650 2.144210 3.453832 16 H 4.873334 4.660829 3.486274 2.138005 2.702447 17 C 3.675851 2.443634 1.345659 2.487266 3.780599 18 H 4.043431 2.702274 2.137203 3.486305 4.662019 19 H 4.599323 3.453277 2.142520 2.771869 4.217143 6 7 8 9 10 6 C 0.000000 7 H 2.184150 0.000000 8 H 3.442670 2.492053 0.000000 9 H 2.130491 4.305956 5.013249 0.000000 10 H 1.088618 2.458548 4.305902 2.494600 0.000000 11 O 5.299118 6.228916 5.007884 4.940294 6.217583 12 S 5.201633 5.624034 4.118586 5.411696 6.153186 13 O 5.076468 5.064347 3.766578 5.736432 5.919883 14 C 3.673014 5.299502 4.654337 2.638182 4.571627 15 H 4.600185 5.997596 4.920461 3.720120 5.560424 16 H 4.042760 5.931728 5.610207 2.439332 4.764185 17 C 4.219502 4.574335 2.641764 4.657090 5.305526 18 H 4.877017 4.764582 2.441256 5.610753 5.934935 19 H 4.917268 5.560021 3.722056 4.919106 5.999804 11 12 13 14 15 11 O 0.000000 12 S 1.409361 0.000000 13 O 2.628545 1.407712 0.000000 14 C 3.087508 3.791708 4.687412 0.000000 15 H 2.720969 3.495100 4.627957 1.081973 0.000000 16 H 3.662545 4.589552 5.477143 1.080729 1.800674 17 C 3.340745 2.902689 3.541898 2.942369 2.703860 18 H 3.991889 3.228004 3.639682 4.021847 3.726294 19 H 3.097666 3.013915 4.006077 2.703772 2.096055 16 17 18 19 16 H 0.000000 17 C 4.022758 0.000000 18 H 5.102327 1.079761 0.000000 19 H 3.725689 1.080502 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): 1.4988415 0.6864108 0.5945918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0606606981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000520 0.000250 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127394130598E-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 0.000016160 0.000005798 -0.000030879 2 6 -0.000036457 0.000026469 -0.000097144 3 6 0.000066589 0.000059895 -0.000024766 4 6 0.000158911 0.000059879 0.000009791 5 6 0.000239234 0.000014676 0.000148252 6 6 0.000167919 -0.000033837 0.000129713 7 1 -0.000007190 0.000005677 -0.000006072 8 1 -0.000008509 0.000020715 -0.000022551 9 1 0.000023333 -0.000016990 0.000028806 10 1 0.000012018 -0.000009148 0.000024137 11 8 -0.000441554 -0.000166743 0.000103111 12 16 -0.000389854 -0.000205812 -0.000069534 13 8 -0.000095195 0.000019552 -0.000123987 14 6 0.000149075 0.000069365 -0.000066752 15 1 0.000017839 0.000008083 -0.000020886 16 1 0.000016294 0.000001049 0.000000082 17 6 0.000091535 0.000118968 0.000015192 18 1 0.000003033 0.000013513 -0.000000327 19 1 0.000016820 0.000008891 0.000003812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441554 RMS 0.000110246 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 = 0.027794574 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.97297 # 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 2.535197 -1.207361 -0.283563 2 6 0 1.455606 -1.373815 0.504578 3 6 0 0.647384 -0.235493 0.973782 4 6 0 1.024312 1.113803 0.475095 5 6 0 2.240666 1.210841 -0.349276 6 6 0 2.948087 0.123747 -0.712258 7 1 0 3.132490 -2.050990 -0.627568 8 1 0 1.135102 -2.363829 0.829577 9 1 0 2.534391 2.213124 -0.662492 10 1 0 3.840436 0.195724 -1.331640 11 8 0 -2.297651 1.023352 -0.512046 12 16 0 -2.239485 -0.382429 -0.433021 13 8 0 -1.859368 -1.459795 -1.255296 14 6 0 0.292832 2.211887 0.729667 15 1 0 -0.629579 2.204402 1.295205 16 1 0 0.551604 3.195987 0.365650 17 6 0 -0.385314 -0.439261 1.811962 18 1 0 -0.658262 -1.413924 2.187926 19 1 0 -0.989055 0.356971 2.223053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467646 1.472804 0.000000 4 C 2.871608 2.524901 1.487065 0.000000 5 C 2.436959 2.832990 2.526047 1.472590 0.000000 6 C 1.458118 2.439444 2.874894 2.467980 1.346838 7 H 1.089408 2.133603 3.469309 3.959317 3.392984 8 H 2.129968 1.090171 2.188259 3.497406 3.923038 9 H 3.441410 3.923259 3.497701 2.186996 1.090390 10 H 2.184208 3.394491 3.961881 3.469541 2.134190 11 O 5.327729 4.568026 3.530666 3.466708 4.545103 12 S 4.847725 3.938989 3.214763 3.703479 4.755762 13 O 4.507792 3.754144 3.570925 4.234768 4.976288 14 C 4.212611 3.776238 2.484949 1.343748 2.441366 15 H 4.914106 4.216245 2.772550 2.144142 3.453953 16 H 4.872945 4.660431 3.486267 2.137972 2.702749 17 C 3.675675 2.443692 1.345561 2.487221 3.780153 18 H 4.043402 2.702536 2.137184 3.486294 4.661605 19 H 4.598979 3.453280 2.142341 2.771606 4.216286 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.442703 2.492128 0.000000 9 H 2.130520 4.305997 5.013260 0.000000 10 H 1.088624 2.458582 4.305926 2.494678 0.000000 11 O 5.326080 6.241102 5.005670 4.978636 6.247624 12 S 5.219683 5.628504 4.111926 5.438699 6.173104 13 O 5.090591 5.065787 3.759098 5.757332 5.935852 14 C 3.672854 5.298855 4.653663 2.638692 4.571586 15 H 4.599862 5.996548 4.919313 3.720667 5.560229 16 H 4.042731 5.931123 5.609568 2.440193 4.764325 17 C 4.219032 4.574268 2.642103 4.656474 5.304942 18 H 4.876602 4.764731 2.442045 5.610115 5.934357 19 H 4.916455 5.559807 3.722441 4.917961 5.998819 11 12 13 14 15 11 O 0.000000 12 S 1.409201 0.000000 13 O 2.628789 1.407601 0.000000 14 C 3.108869 3.807224 4.696093 0.000000 15 H 2.728277 3.502893 4.630742 1.082004 0.000000 16 H 3.689030 4.607940 5.487855 1.080705 1.800697 17 C 3.346233 2.912238 3.552801 2.942759 2.704747 18 H 3.989706 3.230110 3.646990 4.022139 3.726936 19 H 3.104392 3.027378 4.019576 2.704468 2.098362 16 17 18 19 16 H 0.000000 17 C 4.023017 0.000000 18 H 5.102523 1.079730 0.000000 19 H 3.726069 1.080502 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): 1.5001532 0.6824867 0.5910120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8050828591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 0.000045 0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127936996450E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019959 0.000010158 -0.000024943 2 6 -0.000030716 0.000023861 -0.000096754 3 6 0.000059345 0.000052044 -0.000029215 4 6 0.000142576 0.000056494 0.000000468 5 6 0.000220799 0.000014514 0.000145118 6 6 0.000162599 -0.000033478 0.000131249 7 1 -0.000005751 0.000006128 -0.000005324 8 1 -0.000006794 0.000021760 -0.000022722 9 1 0.000020235 -0.000018128 0.000028817 10 1 0.000010024 -0.000009232 0.000025554 11 8 -0.000394808 -0.000153383 0.000112350 12 16 -0.000361533 -0.000184329 -0.000051837 13 8 -0.000093403 0.000028075 -0.000112392 14 6 0.000124087 0.000053985 -0.000083969 15 1 0.000018080 0.000006117 -0.000024239 16 1 0.000013318 0.000000263 -0.000001743 17 6 0.000083431 0.000105630 0.000007633 18 1 0.000002790 0.000012210 -0.000000890 19 1 0.000015763 0.000007310 0.000002838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394808 RMS 0.000101535 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 = 0.032446149 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.23868 # 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 2.536621 -1.208120 -0.284844 2 6 0 1.453526 -1.372689 0.498852 3 6 0 0.650643 -0.232165 0.971955 4 6 0 1.032186 1.116602 0.475249 5 6 0 2.254380 1.211843 -0.340745 6 6 0 2.958637 0.123013 -0.704656 7 1 0 3.130198 -2.053232 -0.631600 8 1 0 1.126281 -2.362567 0.817466 9 1 0 2.554815 2.214166 -0.647338 10 1 0 3.855073 0.193508 -1.318289 11 8 0 -2.315108 1.018522 -0.506626 12 16 0 -2.247645 -0.387034 -0.433783 13 8 0 -1.863423 -1.459176 -1.260786 14 6 0 0.299750 2.215332 0.723958 15 1 0 -0.627105 2.208660 1.282269 16 1 0 0.562268 3.199181 0.362019 17 6 0 -0.380544 -0.433239 1.812494 18 1 0 -0.656415 -1.407335 2.187703 19 1 0 -0.980559 0.364730 2.225666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467580 1.472835 0.000000 4 C 2.871480 2.524807 1.487099 0.000000 5 C 2.437008 2.833036 2.525929 1.472643 0.000000 6 C 1.458168 2.439449 2.874720 2.467916 1.346834 7 H 1.089398 2.133610 3.469275 3.959118 3.392988 8 H 2.129999 1.090166 2.188312 3.497225 3.923069 9 H 3.441478 3.923278 3.497501 2.187064 1.090372 10 H 2.184235 3.394466 3.961665 3.469520 2.134201 11 O 5.342883 4.575093 3.542047 3.489710 4.576583 12 S 4.856497 3.942079 3.224927 3.720826 4.778419 13 O 4.513966 3.755790 3.579276 4.246528 4.993708 14 C 4.212042 3.775680 2.484928 1.343699 2.441549 15 H 4.913186 4.215308 2.772464 2.144089 3.454095 16 H 4.872453 4.659941 3.486254 2.137938 2.703078 17 C 3.675476 2.443775 1.345467 2.487174 3.779624 18 H 4.043347 2.702826 2.137163 3.486277 4.661102 19 H 4.598595 3.453300 2.142170 2.771355 4.215317 6 7 8 9 10 6 C 0.000000 7 H 2.184219 0.000000 8 H 3.442744 2.492220 0.000000 9 H 2.130558 4.306042 5.013266 0.000000 10 H 1.088629 2.458623 4.305958 2.494775 0.000000 11 O 5.352900 6.253211 5.002813 5.016524 6.277785 12 S 5.238214 5.633519 4.105086 5.465845 6.193750 13 O 5.105376 5.068040 3.751477 5.778459 5.952804 14 C 3.672658 5.298076 4.652854 2.639275 4.571528 15 H 4.599494 5.995327 4.917979 3.721294 5.560005 16 H 4.042671 5.930378 5.608795 2.441168 4.764458 17 C 4.218482 4.574198 2.642520 4.655734 5.304249 18 H 4.876095 4.764881 2.442954 5.609342 5.933650 19 H 4.915534 5.559571 3.722896 4.916649 5.997689 11 12 13 14 15 11 O 0.000000 12 S 1.409058 0.000000 13 O 2.629023 1.407497 0.000000 14 C 3.127966 3.821242 4.703247 0.000000 15 H 2.732384 3.508362 4.631266 1.082043 0.000000 16 H 3.713369 4.624916 5.497068 1.080682 1.800722 17 C 3.350890 2.921294 3.563219 2.943236 2.705838 18 H 3.986910 3.231906 3.653989 4.022501 3.727745 19 H 3.110287 3.040284 4.032546 2.705373 2.101191 16 17 18 19 16 H 0.000000 17 C 4.023337 0.000000 18 H 5.102773 1.079699 0.000000 19 H 3.726608 1.080501 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): 1.5020598 0.6786334 0.5874872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5637643978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000502 0.000220 -0.000028 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128440412103E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023415 0.000014110 -0.000019243 2 6 -0.000024591 0.000021292 -0.000096696 3 6 0.000052971 0.000044886 -0.000033100 4 6 0.000127252 0.000054797 -0.000008171 5 6 0.000203164 0.000014750 0.000142964 6 6 0.000157835 -0.000033258 0.000132856 7 1 -0.000004377 0.000006442 -0.000004660 8 1 -0.000005069 0.000022725 -0.000022916 9 1 0.000017212 -0.000019169 0.000028935 10 1 0.000007835 -0.000009352 0.000027097 11 8 -0.000352427 -0.000140396 0.000120749 12 16 -0.000336362 -0.000164942 -0.000036254 13 8 -0.000092219 0.000035899 -0.000101993 14 6 0.000101703 0.000038363 -0.000100313 15 1 0.000019045 0.000004086 -0.000027707 16 1 0.000010614 -0.000000455 -0.000003462 17 6 0.000076567 0.000093366 0.000001247 18 1 0.000002636 0.000010943 -0.000001307 19 1 0.000014798 0.000005913 0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352427 RMS 0.000094061 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 = 0.037872420 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.50437 # 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 2.538448 -1.208758 -0.285913 2 6 0 1.451544 -1.371625 0.492834 3 6 0 0.653757 -0.229073 0.969745 4 6 0 1.039679 1.119169 0.474915 5 6 0 2.268158 1.212827 -0.331866 6 6 0 2.969619 0.122406 -0.696402 7 1 0 3.128544 -2.055202 -0.635317 8 1 0 1.117518 -2.361365 0.804740 9 1 0 2.575287 2.215198 -0.631516 10 1 0 3.870461 0.191544 -1.303710 11 8 0 -2.331797 1.013887 -0.500412 12 16 0 -2.255795 -0.391436 -0.434223 13 8 0 -1.867698 -1.458180 -1.266213 14 6 0 0.305637 2.218288 0.716807 15 1 0 -0.626066 2.212193 1.267091 16 1 0 0.571694 3.201876 0.356813 17 6 0 -0.375865 -0.427590 1.812660 18 1 0 -0.654515 -1.401145 2.187135 19 1 0 -0.972168 0.372029 2.228008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467492 1.472865 0.000000 4 C 2.871308 2.524679 1.487128 0.000000 5 C 2.437056 2.833086 2.525779 1.472694 0.000000 6 C 1.458221 2.439459 2.874509 2.467831 1.346830 7 H 1.089387 2.133619 3.469227 3.958863 3.392987 8 H 2.130040 1.090158 2.188371 3.496993 3.923098 9 H 3.441551 3.923297 3.497253 2.187136 1.090351 10 H 2.184265 3.394440 3.961402 3.469485 2.134216 11 O 5.357746 4.581580 3.552442 3.511296 4.607339 12 S 4.865673 3.945196 3.234653 3.737460 4.801072 13 O 4.520766 3.757540 3.587192 4.257593 5.011247 14 C 4.211358 3.775016 2.484903 1.343649 2.441753 15 H 4.912115 4.214225 2.772390 2.144050 3.454262 16 H 4.871849 4.659350 3.486235 2.137903 2.703440 17 C 3.675249 2.443884 1.345376 2.487125 3.778997 18 H 4.043265 2.703149 2.137139 3.486254 4.660497 19 H 4.598164 3.453338 2.142005 2.771115 4.214215 6 7 8 9 10 6 C 0.000000 7 H 2.184254 0.000000 8 H 3.442794 2.492333 0.000000 9 H 2.130607 4.306091 5.013268 0.000000 10 H 1.088632 2.458670 4.305996 2.494894 0.000000 11 O 5.379420 6.265207 4.999352 5.053693 6.307895 12 S 5.257160 5.639119 4.098156 5.492980 6.215054 13 O 5.120799 5.071183 3.743809 5.799713 5.970718 14 C 3.672422 5.297146 4.651893 2.639942 4.571450 15 H 4.599072 5.993906 4.916430 3.722013 5.559748 16 H 4.042579 5.929475 5.607870 2.442277 4.764589 17 C 4.217838 4.574122 2.643025 4.654850 5.303431 18 H 4.875484 4.765034 2.444000 5.608418 5.932796 19 H 4.914486 5.559309 3.723429 4.915139 5.996388 11 12 13 14 15 11 O 0.000000 12 S 1.408932 0.000000 13 O 2.629249 1.407398 0.000000 14 C 3.144561 3.833597 4.708734 0.000000 15 H 2.733044 3.511321 4.629354 1.082091 0.000000 16 H 3.735290 4.640293 5.504631 1.080660 1.800751 17 C 3.354673 2.929834 3.573114 2.943809 2.707157 18 H 3.983537 3.233439 3.660694 4.022941 3.728740 19 H 3.115261 3.052549 4.044901 2.706508 2.104602 16 17 18 19 16 H 0.000000 17 C 4.023727 0.000000 18 H 5.103084 1.079669 0.000000 19 H 3.727320 1.080501 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): 1.5045745 0.6748671 0.5840374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3380908520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000490 0.000202 -0.000059 Rot= 1.000000 0.000026 0.000059 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128910769089E-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 0.000026547 0.000017614 -0.000013702 2 6 -0.000018124 0.000018776 -0.000096940 3 6 0.000047358 0.000038455 -0.000036553 4 6 0.000112800 0.000054818 -0.000016136 5 6 0.000186346 0.000015329 0.000141664 6 6 0.000153620 -0.000033029 0.000134552 7 1 -0.000003070 0.000006602 -0.000004053 8 1 -0.000003365 0.000023541 -0.000023104 9 1 0.000014297 -0.000020045 0.000029113 10 1 0.000005485 -0.000009474 0.000028733 11 8 -0.000314145 -0.000127914 0.000128522 12 16 -0.000314195 -0.000147541 -0.000022470 13 8 -0.000091583 0.000043069 -0.000092773 14 6 0.000082007 0.000022395 -0.000115844 15 1 0.000020688 0.000001980 -0.000031250 16 1 0.000008191 -0.000001129 -0.000005090 17 6 0.000070704 0.000082130 -0.000004257 18 1 0.000002542 0.000009710 -0.000001620 19 1 0.000013896 0.000004714 0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314195 RMS 0.000087795 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 = 0.044235160 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 8.77005 # 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 2.540699 -1.209266 -0.286747 2 6 0 1.449703 -1.370639 0.486556 3 6 0 0.656716 -0.226255 0.967156 4 6 0 1.046728 1.121475 0.474071 5 6 0 2.281904 1.213792 -0.322669 6 6 0 2.980979 0.121943 -0.687508 7 1 0 3.127590 -2.056875 -0.638680 8 1 0 1.108911 -2.360242 0.791461 9 1 0 2.595653 2.216226 -0.615080 10 1 0 3.886521 0.189862 -1.287927 11 8 0 -2.347590 1.009495 -0.493413 12 16 0 -2.263901 -0.395597 -0.434336 13 8 0 -1.872194 -1.456796 -1.271552 14 6 0 0.310423 2.220705 0.708181 15 1 0 -0.626503 2.214919 1.249644 16 1 0 0.579775 3.204029 0.349988 17 6 0 -0.371290 -0.422372 1.812461 18 1 0 -0.652537 -1.395414 2.186244 19 1 0 -0.963933 0.378799 2.230049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467382 1.472895 0.000000 4 C 2.871088 2.524515 1.487152 0.000000 5 C 2.437103 2.833141 2.525594 1.472745 0.000000 6 C 1.458277 2.439474 2.874257 2.467722 1.346828 7 H 1.089375 2.133630 3.469163 3.958548 3.392979 8 H 2.130093 1.090147 2.188435 3.496706 3.923126 9 H 3.441630 3.923315 3.496950 2.187212 1.090328 10 H 2.184298 3.394412 3.961085 3.469433 2.134233 11 O 5.372242 4.587463 3.561768 3.531283 4.637144 12 S 4.875246 3.948368 3.243896 3.753263 4.823583 13 O 4.528215 3.759437 3.594638 4.267878 5.028812 14 C 4.210548 3.774232 2.484874 1.343599 2.441980 15 H 4.910877 4.212976 2.772325 2.144024 3.454455 16 H 4.871121 4.658649 3.486211 2.137866 2.703841 17 C 3.674991 2.444024 1.345288 2.487072 3.778261 18 H 4.043154 2.703510 2.137113 3.486226 4.659780 19 H 4.597680 3.453396 2.141843 2.770882 4.212961 6 7 8 9 10 6 C 0.000000 7 H 2.184291 0.000000 8 H 3.442852 2.492469 0.000000 9 H 2.130667 4.306147 5.013264 0.000000 10 H 1.088634 2.458724 4.306043 2.495038 0.000000 11 O 5.405466 6.277047 4.995340 5.089857 6.337759 12 S 5.276429 5.645332 4.091242 5.519923 6.236913 13 O 5.136809 5.075279 3.736203 5.820970 5.989537 14 C 3.672141 5.296050 4.650762 2.640704 4.571351 15 H 4.598590 5.992262 4.914640 3.722833 5.559453 16 H 4.042453 5.928400 5.606780 2.443537 4.764718 17 C 4.217088 4.574041 2.643629 4.653806 5.302471 18 H 4.874757 4.765195 2.445201 5.607325 5.931780 19 H 4.913292 5.559017 3.724052 4.913405 5.994894 11 12 13 14 15 11 O 0.000000 12 S 1.408822 0.000000 13 O 2.629467 1.407305 0.000000 14 C 3.158463 3.844155 4.712448 0.000000 15 H 2.730098 3.511646 4.624896 1.082149 0.000000 16 H 3.754566 4.653919 5.510429 1.080638 1.800785 17 C 3.357538 2.937821 3.582440 2.944490 2.708727 18 H 3.979618 3.234744 3.667108 4.023466 3.729934 19 H 3.119219 3.064075 4.056545 2.707892 2.108646 16 17 18 19 16 H 0.000000 17 C 4.024194 0.000000 18 H 5.103460 1.079641 0.000000 19 H 3.728215 1.080500 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): 1.5076993 0.6712053 0.5806833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1293622015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000476 0.000180 -0.000091 Rot= 1.000000 0.000031 0.000065 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129354160395E-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 0.000029410 0.000020603 -0.000008246 2 6 -0.000011418 0.000016359 -0.000097423 3 6 0.000042455 0.000032753 -0.000039687 4 6 0.000099110 0.000056407 -0.000023471 5 6 0.000170372 0.000016149 0.000141033 6 6 0.000149949 -0.000032595 0.000136350 7 1 -0.000001831 0.000006610 -0.000003483 8 1 -0.000001720 0.000024125 -0.000023252 9 1 0.000011534 -0.000020681 0.000029286 10 1 0.000003038 -0.000009556 0.000030411 11 8 -0.000279665 -0.000116125 0.000135840 12 16 -0.000294885 -0.000131949 -0.000010222 13 8 -0.000091431 0.000049651 -0.000084685 14 6 0.000065012 0.000006134 -0.000130566 15 1 0.000022908 -0.000000187 -0.000034763 16 1 0.000006051 -0.000001784 -0.000006643 17 6 0.000065596 0.000071851 -0.000009146 18 1 0.000002495 0.000008519 -0.000001855 19 1 0.000013020 0.000003714 0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294885 RMS 0.000082691 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 = 0.051043077 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 9.03572 # 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 2.543389 -1.209637 -0.287323 2 6 0 1.448048 -1.369744 0.480068 3 6 0 0.659507 -0.223741 0.964202 4 6 0 1.053281 1.123499 0.472708 5 6 0 2.295512 1.214738 -0.313205 6 6 0 2.992642 0.121635 -0.678007 7 1 0 3.127390 -2.058229 -0.641644 8 1 0 1.100567 -2.359212 0.777721 9 1 0 2.615738 2.217253 -0.598121 10 1 0 3.903145 0.188489 -1.270998 11 8 0 -2.362373 1.005391 -0.485653 12 16 0 -2.271926 -0.399486 -0.434126 13 8 0 -1.876902 -1.455022 -1.276776 14 6 0 0.314074 2.222542 0.698099 15 1 0 -0.628405 2.216773 1.229979 16 1 0 0.586449 3.205607 0.341549 17 6 0 -0.366840 -0.417633 1.811893 18 1 0 -0.650472 -1.390194 2.185046 19 1 0 -0.955918 0.384981 2.231746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467248 1.472924 0.000000 4 C 2.870817 2.524313 1.487171 0.000000 5 C 2.437151 2.833200 2.525371 1.472794 0.000000 6 C 1.458337 2.439492 2.873961 2.467589 1.346827 7 H 1.089363 2.133645 3.469083 3.958170 3.392965 8 H 2.130158 1.090131 2.188503 3.496361 3.923153 9 H 3.441715 3.923333 3.496590 2.187292 1.090302 10 H 2.184332 3.394381 3.960712 3.469363 2.134254 11 O 5.386296 4.592732 3.569959 3.549521 4.665775 12 S 4.885197 3.951627 3.252616 3.768134 4.845806 13 O 4.536320 3.761524 3.601584 4.277316 5.046298 14 C 4.209602 3.773321 2.484840 1.343548 2.442232 15 H 4.909456 4.211547 2.772267 2.144009 3.454675 16 H 4.870264 4.657830 3.486181 2.137828 2.704285 17 C 3.674699 2.444196 1.345201 2.487016 3.777406 18 H 4.043013 2.703914 2.137082 3.486191 4.658943 19 H 4.597136 3.453475 2.141684 2.770650 4.211540 6 7 8 9 10 6 C 0.000000 7 H 2.184328 0.000000 8 H 3.442919 2.492629 0.000000 9 H 2.130740 4.306209 5.013254 0.000000 10 H 1.088634 2.458785 4.306096 2.495208 0.000000 11 O 5.430857 6.288689 4.990854 5.124730 6.367167 12 S 5.295915 5.652177 4.084460 5.546484 6.259199 13 O 5.153331 5.080373 3.728785 5.842088 6.009167 14 C 3.671811 5.294776 4.649449 2.641566 4.571230 15 H 4.598042 5.990377 4.912588 3.723763 5.559115 16 H 4.042294 5.927143 5.605513 2.444962 4.764849 17 C 4.216223 4.573953 2.644338 4.652588 5.301356 18 H 4.873908 4.765363 2.446568 5.606053 5.930590 19 H 4.911938 5.558692 3.724771 4.911425 5.993189 11 12 13 14 15 11 O 0.000000 12 S 1.408728 0.000000 13 O 2.629675 1.407217 0.000000 14 C 3.169558 3.852838 4.714338 0.000000 15 H 2.723506 3.509305 4.617861 1.082218 0.000000 16 H 3.771043 4.665692 5.514393 1.080617 1.800824 17 C 3.359445 2.945214 3.591147 2.945285 2.710561 18 H 3.975182 3.235843 3.673220 4.024080 3.731335 19 H 3.122064 3.074759 4.067376 2.709535 2.113354 16 17 18 19 16 H 0.000000 17 C 4.024741 0.000000 18 H 5.103905 1.079613 0.000000 19 H 3.729299 1.080499 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): 1.5114233 0.6676647 0.5774444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9386184250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129776230064E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.000032061 0.000023022 -0.000002814 2 6 -0.000004542 0.000014067 -0.000098012 3 6 0.000038184 0.000027777 -0.000042621 4 6 0.000086145 0.000059232 -0.000030201 5 6 0.000155328 0.000017085 0.000140818 6 6 0.000146753 -0.000031770 0.000138198 7 1 -0.000000672 0.000006472 -0.000002925 8 1 -0.000000177 0.000024402 -0.000023318 9 1 0.000008985 -0.000021013 0.000029392 10 1 0.000000585 -0.000009553 0.000032051 11 8 -0.000248690 -0.000105161 0.000142797 12 16 -0.000278251 -0.000117942 0.000000765 13 8 -0.000091695 0.000055636 -0.000077703 14 6 0.000050652 -0.000010194 -0.000144402 15 1 0.000025506 -0.000002372 -0.000038109 16 1 0.000004203 -0.000002434 -0.000008109 17 6 0.000061011 0.000062450 -0.000013658 18 1 0.000002471 0.000007380 -0.000002051 19 1 0.000012142 0.000002916 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278251 RMS 0.000078672 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 = 0.058076356 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 9.30138 # 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 2.546521 -1.209866 -0.287618 2 6 0 1.446619 -1.368949 0.473427 3 6 0 0.662124 -0.221549 0.960902 4 6 0 1.059301 1.125229 0.470834 5 6 0 2.308875 1.215667 -0.303535 6 6 0 3.004524 0.121492 -0.667952 7 1 0 3.127983 -2.059254 -0.644165 8 1 0 1.092595 -2.358287 0.763634 9 1 0 2.635371 2.218285 -0.580757 10 1 0 3.920200 0.187441 -1.253024 11 8 0 -2.376062 1.001605 -0.477179 12 16 0 -2.279837 -0.403080 -0.433601 13 8 0 -1.881811 -1.452865 -1.281865 14 6 0 0.316604 2.223779 0.686629 15 1 0 -0.631692 2.217721 1.208230 16 1 0 0.591707 3.206597 0.331559 17 6 0 -0.362545 -0.413407 1.810947 18 1 0 -0.648327 -1.385521 2.183547 19 1 0 -0.948197 0.390535 2.233047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467089 1.472953 0.000000 4 C 2.870495 2.524073 1.487187 0.000000 5 C 2.437199 2.833265 2.525110 1.472842 0.000000 6 C 1.458402 2.439514 2.873619 2.467431 1.346828 7 H 1.089349 2.133663 3.468986 3.957726 3.392944 8 H 2.130236 1.090112 2.188577 3.495958 3.923179 9 H 3.441809 3.923351 3.496170 2.187376 1.090273 10 H 2.184369 3.394346 3.960277 3.469275 2.134278 11 O 5.399849 4.597398 3.576976 3.565912 4.693039 12 S 4.895503 3.955007 3.260786 3.782006 4.867601 13 O 4.545074 3.763846 3.608012 4.285867 5.063599 14 C 4.208516 3.772278 2.484801 1.343495 2.442511 15 H 4.907846 4.209930 2.772214 2.144003 3.454921 16 H 4.869274 4.656890 3.486147 2.137788 2.704776 17 C 3.674370 2.444401 1.345115 2.486956 3.776427 18 H 4.042842 2.704364 2.137048 3.486150 4.657982 19 H 4.596530 3.453576 2.141526 2.770418 4.209941 6 7 8 9 10 6 C 0.000000 7 H 2.184367 0.000000 8 H 3.442996 2.492815 0.000000 9 H 2.130826 4.306277 5.013238 0.000000 10 H 1.088632 2.458852 4.306157 2.495406 0.000000 11 O 5.455429 6.300100 4.985988 5.158053 6.395914 12 S 5.315503 5.659662 4.077929 5.572476 6.281769 13 O 5.170276 5.086492 3.721685 5.862920 6.029491 14 C 3.671432 5.293320 4.647948 2.642533 4.571086 15 H 4.597424 5.988242 4.910263 3.724806 5.558734 16 H 4.042101 5.925700 5.604062 2.446558 4.764983 17 C 4.215236 4.573858 2.645157 4.651188 5.300079 18 H 4.872932 4.765542 2.448109 5.604594 5.929221 19 H 4.910416 5.558332 3.725591 4.909187 5.991262 11 12 13 14 15 11 O 0.000000 12 S 1.408651 0.000000 13 O 2.629872 1.407134 0.000000 14 C 3.177831 3.859638 4.714415 0.000000 15 H 2.713368 3.504366 4.608315 1.082298 0.000000 16 H 3.784667 4.675575 5.516522 1.080597 1.800871 17 C 3.360361 2.951967 3.599184 2.946198 2.712663 18 H 3.970252 3.236739 3.679008 4.024785 3.732944 19 H 3.123705 3.084494 4.077299 2.711441 2.118734 16 17 18 19 16 H 0.000000 17 C 4.025372 0.000000 18 H 5.104419 1.079587 0.000000 19 H 3.730572 1.080499 1.801873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5157222 0.6642588 0.5743363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7664480344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000439 0.000133 -0.000153 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130182001619E-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 0.000034584 0.000024843 0.000002613 2 6 0.000002395 0.000011937 -0.000098547 3 6 0.000034509 0.000023479 -0.000045440 4 6 0.000073937 0.000062803 -0.000036358 5 6 0.000141322 0.000017995 0.000140719 6 6 0.000143937 -0.000030415 0.000140026 7 1 0.000000403 0.000006210 -0.000002355 8 1 0.000001231 0.000024323 -0.000023264 9 1 0.000006707 -0.000020998 0.000029373 10 1 -0.000001770 -0.000009430 0.000033573 11 8 -0.000220925 -0.000095242 0.000149415 12 16 -0.000264059 -0.000105264 0.000010645 13 8 -0.000092335 0.000061093 -0.000071701 14 6 0.000038778 -0.000026186 -0.000157191 15 1 0.000028249 -0.000004503 -0.000041120 16 1 0.000002631 -0.000003095 -0.000009483 17 6 0.000056721 0.000053833 -0.000018001 18 1 0.000002451 0.000006303 -0.000002242 19 1 0.000011235 0.000002314 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264059 RMS 0.000075623 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 = 0.064804420 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 9.56706 # 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 2.550095 -1.209954 -0.287614 2 6 0 1.445457 -1.368258 0.466699 3 6 0 0.664563 -0.219689 0.957281 4 6 0 1.064772 1.126661 0.468466 5 6 0 2.321899 1.216580 -0.293733 6 6 0 3.016541 0.121518 -0.657410 7 1 0 3.129394 -2.059944 -0.646196 8 1 0 1.085093 -2.357474 0.749330 9 1 0 2.654395 2.219326 -0.563124 10 1 0 3.937547 0.186729 -1.234129 11 8 0 -2.388613 0.998153 -0.468053 12 16 0 -2.287608 -0.406368 -0.432777 13 8 0 -1.886907 -1.450345 -1.286802 14 6 0 0.318071 2.224416 0.673887 15 1 0 -0.636229 2.217758 1.184608 16 1 0 0.595601 3.207004 0.320131 17 6 0 -0.358441 -0.409709 1.809607 18 1 0 -0.646128 -1.381411 2.181741 19 1 0 -0.940847 0.395442 2.233888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466905 1.472982 0.000000 4 C 2.870124 2.523795 1.487201 0.000000 5 C 2.437248 2.833336 2.524810 1.472888 0.000000 6 C 1.458471 2.439541 2.873230 2.467248 1.346830 7 H 1.089336 2.133685 3.468872 3.957220 3.392918 8 H 2.130326 1.090088 2.188656 3.495497 3.923204 9 H 3.441910 3.923369 3.495691 2.187463 1.090241 10 H 2.184407 3.394306 3.959783 3.469170 2.134305 11 O 5.412867 4.601494 3.582819 3.580426 4.718794 12 S 4.906139 3.958543 3.268397 3.794848 4.888849 13 O 4.554465 3.766451 3.613920 4.293523 5.080622 14 C 4.207292 3.771104 2.484757 1.343438 2.442815 15 H 4.906048 4.208125 2.772163 2.144005 3.455194 16 H 4.868154 4.655831 3.486107 2.137745 2.705314 17 C 3.674005 2.444640 1.345029 2.486891 3.775324 18 H 4.042642 2.704860 2.137010 3.486103 4.656900 19 H 4.595861 3.453699 2.141367 2.770181 4.208164 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.443081 2.493027 0.000000 9 H 2.130924 4.306353 5.013217 0.000000 10 H 1.088627 2.458926 4.306225 2.495632 0.000000 11 O 5.479053 6.311266 4.980851 5.189627 6.423829 12 S 5.335084 5.667783 4.071769 5.597737 6.304481 13 O 5.187551 5.093649 3.715037 5.883334 6.050376 14 C 3.671004 5.291681 4.646260 2.643602 4.570919 15 H 4.596736 5.985858 4.907664 3.725960 5.558309 16 H 4.041877 5.924073 5.602431 2.448323 4.765123 17 C 4.214128 4.573755 2.646085 4.649608 5.298639 18 H 4.871829 4.765732 2.449822 5.602950 5.927673 19 H 4.908722 5.557937 3.726512 4.906689 5.989109 11 12 13 14 15 11 O 0.000000 12 S 1.408590 0.000000 13 O 2.630057 1.407057 0.000000 14 C 3.183376 3.864621 4.712759 0.000000 15 H 2.699921 3.497003 4.596417 1.082390 0.000000 16 H 3.795496 4.683612 5.516881 1.080577 1.800925 17 C 3.360268 2.958037 3.606506 2.947226 2.715027 18 H 3.964843 3.237417 3.684437 4.025580 3.734755 19 H 3.124063 3.093180 4.086223 2.713600 2.124763 16 17 18 19 16 H 0.000000 17 C 4.026083 0.000000 18 H 5.105001 1.079562 0.000000 19 H 3.732026 1.080499 1.801884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205601 0.6609953 0.5713685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6128532495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- endo-irc.chk" B after Tr= 0.000419 0.000109 -0.000182 Rot= 1.000000 0.000045 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130575705024E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 0.000037048 0.000026076 0.000008044 2 6 0.000009305 0.000010008 -0.000098844 3 6 0.000031401 0.000019779 -0.000048211 4 6 0.000062613 0.000066516 -0.000041982 5 6 0.000128441 0.000018740 0.000140431 6 6 0.000141405 -0.000028452 0.000141765 7 1 0.000001385 0.000005854 -0.000001757 8 1 0.000002479 0.000023876 -0.000023068 9 1 0.000004729 -0.000020630 0.000029170 10 1 -0.000003938 -0.000009167 0.000034886 11 8 -0.000196123 -0.000086498 0.000155611 12 16 -0.000252058 -0.000093669 0.000019577 13 8 -0.000093288 0.000066023 -0.000066574 14 6 0.000029179 -0.000041310 -0.000168698 15 1 0.000030869 -0.000006498 -0.000043617 16 1 0.000001332 -0.000003750 -0.000010740 17 6 0.000052518 0.000045915 -0.000022353 18 1 0.000002423 0.000005310 -0.000002446 19 1 0.000010279 0.000001877 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252058 RMS 0.000073392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070747113 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 9.83274 # 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 -9.83274 2 -0.00761 -9.56706 3 -0.00757 -9.30138 4 -0.00753 -9.03572 5 -0.00748 -8.77005 6 -0.00744 -8.50437 7 -0.00739 -8.23868 8 -0.00733 -7.97297 9 -0.00727 -7.70724 10 -0.00721 -7.44151 11 -0.00714 -7.17576 12 -0.00706 -6.91000 13 -0.00698 -6.64423 14 -0.00688 -6.37846 15 -0.00678 -6.11269 16 -0.00667 -5.84692 17 -0.00655 -5.58114 18 -0.00642 -5.31536 19 -0.00627 -5.04959 20 -0.00611 -4.78381 21 -0.00593 -4.51804 22 -0.00574 -4.25226 23 -0.00552 -3.98649 24 -0.00529 -3.72071 25 -0.00502 -3.45493 26 -0.00474 -3.18916 27 -0.00442 -2.92338 28 -0.00407 -2.65761 29 -0.00368 -2.39183 30 -0.00327 -2.12605 31 -0.00282 -1.86028 32 -0.00234 -1.59450 33 -0.00184 -1.32873 34 -0.00134 -1.06296 35 -0.00086 -0.79720 36 -0.00044 -0.53144 37 -0.00012 -0.26572 38 0.00000 0.00000 39 -0.00018 0.26573 40 -0.00081 0.53141 41 -0.00208 0.79714 42 -0.00418 1.06289 43 -0.00724 1.32866 44 -0.01130 1.59444 45 -0.01626 1.86022 46 -0.02191 2.12601 47 -0.02798 2.39180 48 -0.03418 2.65758 49 -0.04021 2.92335 50 -0.04576 3.18907 51 -0.05058 3.45466 52 -0.05447 3.71988 53 -0.05743 3.98445 54 -0.05964 4.24883 55 -0.06132 4.51339 56 -0.06263 4.77798 57 -0.06370 5.04296 58 -0.06462 5.30831 59 -0.06542 5.57383 60 -0.06613 5.83942 61 -0.06676 6.10502 62 -0.06733 6.37065 63 -0.06783 6.63629 64 -0.06829 6.90194 65 -0.06870 7.16763 66 -0.06907 7.43334 67 -0.06941 7.69907 68 -0.06971 7.96482 69 -0.06999 8.23058 70 -0.07024 8.49636 71 -0.07047 8.76214 72 -0.07067 9.02793 73 -0.07085 9.29373 74 -0.07101 9.55953 75 -0.07115 9.82533 76 -0.07127 10.09113 77 -0.07138 10.35693 78 -0.07147 10.62272 79 -0.07155 10.88851 80 -0.07161 11.15429 81 -0.07167 11.42007 82 -0.07172 11.68585 83 -0.07176 11.95164 84 -0.07180 12.21742 -------------------------------------------------------------------------- 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 2.550095 -1.209954 -0.287614 2 6 0 1.445457 -1.368258 0.466699 3 6 0 0.664563 -0.219689 0.957281 4 6 0 1.064772 1.126661 0.468466 5 6 0 2.321899 1.216580 -0.293733 6 6 0 3.016541 0.121518 -0.657410 7 1 0 3.129394 -2.059944 -0.646196 8 1 0 1.085093 -2.357474 0.749330 9 1 0 2.654395 2.219326 -0.563124 10 1 0 3.937547 0.186729 -1.234129 11 8 0 -2.388613 0.998153 -0.468053 12 16 0 -2.287608 -0.406368 -0.432777 13 8 0 -1.886907 -1.450345 -1.286802 14 6 0 0.318071 2.224416 0.673887 15 1 0 -0.636229 2.217758 1.184608 16 1 0 0.595601 3.207004 0.320131 17 6 0 -0.358441 -0.409709 1.809607 18 1 0 -0.646128 -1.381411 2.181741 19 1 0 -0.940847 0.395442 2.233888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466905 1.472982 0.000000 4 C 2.870124 2.523795 1.487201 0.000000 5 C 2.437248 2.833336 2.524810 1.472888 0.000000 6 C 1.458471 2.439541 2.873230 2.467248 1.346830 7 H 1.089336 2.133685 3.468872 3.957220 3.392918 8 H 2.130326 1.090088 2.188656 3.495497 3.923204 9 H 3.441910 3.923369 3.495691 2.187463 1.090241 10 H 2.184407 3.394306 3.959783 3.469170 2.134305 11 O 5.412867 4.601494 3.582819 3.580426 4.718794 12 S 4.906139 3.958543 3.268397 3.794848 4.888849 13 O 4.554465 3.766451 3.613920 4.293523 5.080622 14 C 4.207292 3.771104 2.484757 1.343438 2.442815 15 H 4.906048 4.208125 2.772163 2.144005 3.455194 16 H 4.868154 4.655831 3.486107 2.137745 2.705314 17 C 3.674005 2.444640 1.345029 2.486891 3.775324 18 H 4.042642 2.704860 2.137010 3.486103 4.656900 19 H 4.595861 3.453699 2.141367 2.770181 4.208164 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.443081 2.493027 0.000000 9 H 2.130924 4.306353 5.013217 0.000000 10 H 1.088627 2.458926 4.306225 2.495632 0.000000 11 O 5.479053 6.311266 4.980851 5.189627 6.423829 12 S 5.335084 5.667783 4.071769 5.597737 6.304481 13 O 5.187551 5.093649 3.715037 5.883334 6.050376 14 C 3.671004 5.291681 4.646260 2.643602 4.570919 15 H 4.596736 5.985858 4.907664 3.725960 5.558309 16 H 4.041877 5.924073 5.602431 2.448323 4.765123 17 C 4.214128 4.573755 2.646085 4.649608 5.298639 18 H 4.871829 4.765732 2.449822 5.602950 5.927673 19 H 4.908722 5.557937 3.726512 4.906689 5.989109 11 12 13 14 15 11 O 0.000000 12 S 1.408590 0.000000 13 O 2.630057 1.407057 0.000000 14 C 3.183376 3.864621 4.712759 0.000000 15 H 2.699921 3.497003 4.596417 1.082390 0.000000 16 H 3.795496 4.683612 5.516881 1.080577 1.800925 17 C 3.360268 2.958037 3.606506 2.947226 2.715027 18 H 3.964843 3.237417 3.684437 4.025580 3.734755 19 H 3.124063 3.093180 4.086223 2.713600 2.124763 16 17 18 19 16 H 0.000000 17 C 4.026083 0.000000 18 H 5.105001 1.079562 0.000000 19 H 3.732026 1.080499 1.801884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205601 0.6609953 0.5713685 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99031 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54124 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22487 Alpha virt. eigenvalues -- 0.22667 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 4.110234 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194932 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901486 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984097 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155990 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 0.849568 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 6.582259 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855096 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 6.571778 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.317285 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834810 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843923 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.428336 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839111 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 0.834483 Mulliken charges: 1 1 C -0.110234 2 C -0.194932 3 C 0.098514 4 C 0.015903 5 C -0.148146 6 C -0.155990 7 H 0.146371 8 H 0.156049 9 H 0.150432 10 H 0.149115 11 O -0.582259 12 S 1.144904 13 O -0.571778 14 C -0.317285 15 H 0.165190 16 H 0.156077 17 C -0.428336 18 H 0.160889 19 H 0.165517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036137 2 C -0.038883 3 C 0.098514 4 C 0.015903 5 C 0.002285 6 C -0.006875 11 O -0.582259 12 S 1.144904 13 O -0.571778 14 C 0.003981 17 C -0.101930 APT charges: 1 1 C -0.110234 2 C -0.194932 3 C 0.098514 4 C 0.015903 5 C -0.148146 6 C -0.155990 7 H 0.146371 8 H 0.156049 9 H 0.150432 10 H 0.149115 11 O -0.582259 12 S 1.144904 13 O -0.571778 14 C -0.317285 15 H 0.165190 16 H 0.156077 17 C -0.428336 18 H 0.160889 19 H 0.165517 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036137 2 C -0.038883 3 C 0.098514 4 C 0.015903 5 C 0.002285 6 C -0.006875 11 O -0.582259 12 S 1.144904 13 O -0.571778 14 C 0.003981 17 C -0.101930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.2631 Z= 1.4871 Tot= 1.5156 N-N= 3.286128532495D+02 E-N=-5.858659689205D+02 KE=-3.419245584683D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.538 -17.853 120.050 -34.994 10.031 44.921 This type of calculation cannot be archived. Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 5 minutes 0.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 22:15:27 2018.