Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4812. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\ internal-diels-alder-irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.5716 -0.37629 1.72969 C 0.20504 0.82153 1.13177 C -0.67984 -1.55402 0.0524 C 0.12126 -1.59905 1.18564 H -0.88462 -2.45309 -0.53171 H 0.62256 1.762 1.49651 O 0.65255 -0.83825 -1.16847 S 1.39814 0.37222 -0.78873 O 2.75934 0.48613 -0.36663 H 0.51497 -2.53956 1.55794 H 1.30553 -0.38849 2.53813 C -1.56011 -0.37635 -0.17979 C -1.05179 0.91378 0.35985 C -2.73109 -0.51373 -0.81634 H -3.418 0.30381 -0.9858 H -3.08772 -1.45456 -1.21112 C -1.67612 2.08672 0.17612 H -1.3146 3.0215 0.57656 H -2.59712 2.19438 -0.3762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571596 -0.376289 1.729689 2 6 0 0.205041 0.821532 1.131769 3 6 0 -0.679836 -1.554020 0.052402 4 6 0 0.121256 -1.599050 1.185636 5 1 0 -0.884624 -2.453090 -0.531712 6 1 0 0.622561 1.762001 1.496509 7 8 0 0.652551 -0.838250 -1.168469 8 16 0 1.398139 0.372215 -0.788725 9 8 0 2.759338 0.486125 -0.366630 10 1 0 0.514972 -2.539559 1.557939 11 1 0 1.305529 -0.388490 2.538134 12 6 0 -1.560114 -0.376346 -0.179787 13 6 0 -1.051791 0.913780 0.359851 14 6 0 -2.731089 -0.513733 -0.816336 15 1 0 -3.418003 0.303808 -0.985796 16 1 0 -3.087715 -1.454563 -1.211121 17 6 0 -1.676119 2.086722 0.176123 18 1 0 -1.314602 3.021502 0.576560 19 1 0 -2.597115 2.194377 -0.376204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388037 0.000000 3 C 2.401338 2.755229 0.000000 4 C 1.412071 2.422631 1.388523 0.000000 5 H 3.398178 3.831147 1.091538 2.165748 0.000000 6 H 2.151570 1.091714 3.844175 3.412420 4.914497 7 O 2.935861 2.871626 1.943736 2.530395 2.318636 8 S 2.754240 2.305139 2.955648 3.068292 3.641347 9 O 3.150322 2.980290 4.020659 3.703642 4.684517 10 H 2.170816 3.402148 2.159976 1.085440 2.516543 11 H 1.091966 2.157102 3.388067 2.167305 4.299221 12 C 2.861868 2.504169 1.488529 2.487245 2.212013 13 C 2.485180 1.477834 2.514540 2.893488 3.486925 14 C 4.172393 3.768143 2.458565 3.649887 2.692870 15 H 4.873735 4.228306 3.467988 4.567531 3.771563 16 H 4.816803 4.638101 2.721078 4.007844 2.512422 17 C 3.678616 2.460229 3.776624 4.223102 4.662337 18 H 4.053694 2.730831 4.648986 4.876696 5.602170 19 H 4.591714 3.465655 4.232038 4.921278 4.955377 6 7 8 9 10 6 H 0.000000 7 O 3.723481 0.000000 8 S 2.784838 1.471507 0.000000 9 O 3.108852 2.614472 1.429686 0.000000 10 H 4.303344 3.216626 3.842557 4.230356 0.000000 11 H 2.485164 3.790458 3.413977 3.363951 2.492561 12 C 3.485192 2.467131 3.111657 4.408677 3.464847 13 C 2.194294 2.882734 2.759470 3.903251 3.976897 14 C 4.666389 3.417357 4.223291 5.598816 4.503117 15 H 4.961282 4.231675 4.820658 6.210970 5.479381 16 H 5.607468 3.790943 4.861936 6.218317 4.671645 17 C 2.670729 3.973172 3.649867 4.746554 5.302148 18 H 2.487016 4.670386 4.030098 4.890269 5.935979 19 H 3.749709 4.514957 4.410499 5.622260 5.986330 11 12 13 14 15 11 H 0.000000 12 C 3.949576 0.000000 13 C 3.463781 1.487961 0.000000 14 C 5.249994 1.339870 2.498250 0.000000 15 H 5.933727 2.136355 2.789586 1.081176 0.000000 16 H 5.873161 2.135361 3.495996 1.080832 1.803255 17 C 4.538281 2.491352 1.341393 2.976626 2.750091 18 H 4.726617 3.489657 2.135070 4.055180 3.775065 19 H 5.513184 2.778951 2.137693 2.746912 2.149351 16 17 18 19 16 H 0.000000 17 C 4.056815 0.000000 18 H 5.135649 1.079286 0.000000 19 H 3.775253 1.079300 1.799093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588886 0.9421962 0.8589450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7608591063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644062284721E-02 A.U. after 20 cycles NFock= 19 Conv=0.92D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.41D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17072 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60351 -0.58615 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26995 0.28009 Alpha virt. eigenvalues -- 0.28577 0.29138 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996864 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349676 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877134 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353763 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854857 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828596 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.624170 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.810142 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.628669 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827417 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853442 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008098 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.900551 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327582 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839668 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841809 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400788 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838673 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838102 Mulliken charges: 1 1 C 0.003136 2 C -0.349676 3 C 0.122866 4 C -0.353763 5 H 0.145143 6 H 0.171404 7 O -0.624170 8 S 1.189858 9 O -0.628669 10 H 0.172583 11 H 0.146558 12 C -0.008098 13 C 0.099449 14 C -0.327582 15 H 0.160332 16 H 0.158191 17 C -0.400788 18 H 0.161327 19 H 0.161898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149694 2 C -0.178272 3 C 0.268009 4 C -0.181180 7 O -0.624170 8 S 1.189858 9 O -0.628669 12 C -0.008098 13 C 0.099449 14 C -0.009059 17 C -0.077563 APT charges: 1 1 C 0.003136 2 C -0.349676 3 C 0.122866 4 C -0.353763 5 H 0.145143 6 H 0.171404 7 O -0.624170 8 S 1.189858 9 O -0.628669 10 H 0.172583 11 H 0.146558 12 C -0.008098 13 C 0.099449 14 C -0.327582 15 H 0.160332 16 H 0.158191 17 C -0.400788 18 H 0.161327 19 H 0.161898 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149694 2 C -0.178272 3 C 0.268009 4 C -0.181180 7 O -0.624170 8 S 1.189858 9 O -0.628669 12 C -0.008098 13 C 0.099449 14 C -0.009059 17 C -0.077563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3397 Z= 0.0819 Tot= 2.4974 N-N= 3.477608591063D+02 E-N=-6.237495185486D+02 KE=-3.449002851307D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.250 15.569 98.092 20.923 3.372 65.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002838 0.000013747 -0.000003875 2 6 -0.000002625 -0.000006611 0.000017194 3 6 -0.000000608 -0.000000767 -0.000001260 4 6 -0.000001790 -0.000004191 -0.000008118 5 1 -0.000002257 -0.000002846 0.000005108 6 1 0.000004264 -0.000000901 -0.000007023 7 8 0.000002838 0.000013319 0.000007512 8 16 -0.000004869 -0.000007443 -0.000006986 9 8 -0.000009710 0.000000517 0.000005160 10 1 0.000000256 -0.000000018 0.000000082 11 1 -0.000000790 -0.000000041 0.000000680 12 6 -0.000001539 -0.000001466 -0.000001873 13 6 0.000014536 -0.000004427 -0.000007772 14 6 0.000001304 -0.000000562 -0.000002795 15 1 0.000000002 -0.000000329 0.000000217 16 1 -0.000000074 0.000000170 0.000000122 17 6 -0.000001699 0.000001820 0.000004069 18 1 0.000000018 -0.000000071 -0.000000332 19 1 -0.000000095 0.000000101 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017194 RMS 0.000005264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519514 -0.378096 1.746922 2 6 0 0.163409 0.823578 1.132810 3 6 0 -0.713243 -1.542208 0.050722 4 6 0 0.072787 -1.593509 1.205432 5 1 0 -0.921748 -2.445365 -0.526649 6 1 0 0.576438 1.762333 1.507056 7 8 0 0.586531 -0.844226 -1.136267 8 16 0 1.341596 0.377035 -0.765004 9 8 0 2.706329 0.486701 -0.347830 10 1 0 0.450104 -2.538706 1.582026 11 1 0 1.243691 -0.383002 2.564274 12 6 0 -1.611371 -0.372157 -0.163906 13 6 0 -1.103185 0.917458 0.376891 14 6 0 -2.783286 -0.512230 -0.797224 15 1 0 -3.473992 0.303721 -0.960613 16 1 0 -3.137804 -1.452695 -1.194809 17 6 0 -1.728701 2.089845 0.195025 18 1 0 -1.366097 3.024720 0.594133 19 1 0 -2.651660 2.197151 -0.353834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395695 0.000000 3 C 2.398320 2.745246 0.000000 4 C 1.403569 2.419875 1.397795 0.000000 5 H 3.394107 3.823265 1.092027 2.171373 0.000000 6 H 2.154579 1.091748 3.834602 3.406804 4.907671 7 O 2.921395 2.847686 1.893551 2.511755 2.282583 8 S 2.748785 2.277987 2.927673 3.061951 3.625669 9 O 3.149289 2.961794 3.996096 3.698032 4.668182 10 H 2.168004 3.404254 2.165935 1.085167 2.517380 11 H 1.092026 2.161465 3.389881 2.163977 4.300729 12 C 2.862162 2.502218 1.490543 2.490617 2.214803 13 C 2.487689 1.478001 2.511653 2.893847 3.486816 14 C 4.171230 3.767283 2.462712 3.651979 2.697322 15 H 4.872751 4.228871 3.471598 4.568465 3.776208 16 H 4.815031 4.636511 2.727244 4.011095 2.518478 17 C 3.681520 2.462306 3.774095 4.222959 4.662629 18 H 4.057537 2.733969 4.645250 4.875665 5.601377 19 H 4.593628 3.467193 4.231305 4.921690 4.957360 6 7 8 9 10 6 H 0.000000 7 O 3.712332 0.000000 8 S 2.768894 1.483050 0.000000 9 O 3.099076 2.624222 1.431278 0.000000 10 H 4.303547 3.206087 3.847708 4.238866 0.000000 11 H 2.483021 3.786633 3.416333 3.372838 2.498330 12 C 3.483485 2.449307 3.105257 4.406131 3.462931 13 C 2.193677 2.871989 2.751896 3.901688 3.976195 14 C 4.665950 3.403063 4.219773 5.597829 4.496916 15 H 4.962148 4.223326 4.820116 6.213320 5.472013 16 H 5.606431 3.774166 4.857743 6.215506 4.665117 17 C 2.672518 3.967545 3.644461 4.747026 5.300420 18 H 2.490078 4.666453 4.023566 4.890142 5.935168 19 H 3.751346 4.510882 4.407718 5.624387 5.983046 11 12 13 14 15 11 H 0.000000 12 C 3.948982 0.000000 13 C 3.461743 1.487892 0.000000 14 C 5.247181 1.339440 2.499059 0.000000 15 H 5.928992 2.135629 2.790397 1.081455 0.000000 16 H 5.871324 2.135491 3.496791 1.080848 1.803571 17 C 4.534691 2.490794 1.341207 2.977835 2.751686 18 H 4.722818 3.489062 2.134682 4.056391 3.776809 19 H 5.508748 2.778421 2.137604 2.748575 2.151624 16 17 18 19 16 H 0.000000 17 C 4.057931 0.000000 18 H 5.136780 1.079240 0.000000 19 H 3.776898 1.079173 1.798940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5651276 0.9463100 0.8608601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0981112220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.098290 0.005081 0.033903 Rot= 1.000000 -0.000015 0.000027 -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) = 0.604187819300E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077927 -0.001346687 0.000052459 2 6 0.001957940 0.000160620 -0.003516597 3 6 0.003627984 0.002009415 -0.004340605 4 6 0.000992516 0.000628737 0.000823453 5 1 0.000136642 0.000020421 -0.000129399 6 1 0.000061857 -0.000044775 -0.000081529 7 8 -0.004087780 -0.002959847 0.003425757 8 16 -0.001921814 0.001743821 0.003116749 9 8 -0.000218298 -0.000490620 0.000279179 10 1 -0.000272243 0.000022280 0.000087527 11 1 -0.000230168 0.000058934 0.000107453 12 6 -0.000046405 0.000195811 -0.000288938 13 6 0.000060706 0.000184592 -0.000082943 14 6 -0.000002683 -0.000191030 0.000227513 15 1 -0.000044108 -0.000052901 0.000098078 16 1 0.000027357 -0.000006450 -0.000015726 17 6 -0.000092062 0.000056931 0.000181946 18 1 0.000006735 0.000009159 -0.000003307 19 1 -0.000034104 0.000001591 0.000058929 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340605 RMS 0.001393526 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 = 0.000005719 at pt 43 Maximum DWI gradient std dev = 0.037820259 at pt 39 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 0.30320 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519614 -0.383396 1.746803 2 6 0 0.173341 0.823187 1.115984 3 6 0 -0.694750 -1.532570 0.030611 4 6 0 0.076801 -1.590498 1.208212 5 1 0 -0.910981 -2.441838 -0.535676 6 1 0 0.580339 1.759867 1.502014 7 8 0 0.571872 -0.854430 -1.123375 8 16 0 1.337701 0.379842 -0.759504 9 8 0 2.705790 0.484958 -0.346689 10 1 0 0.435690 -2.540787 1.588777 11 1 0 1.232852 -0.379756 2.573523 12 6 0 -1.611398 -0.370881 -0.165163 13 6 0 -1.103057 0.918242 0.376634 14 6 0 -2.783589 -0.513159 -0.796303 15 1 0 -3.477238 0.301545 -0.954996 16 1 0 -3.136382 -1.453261 -1.196307 17 6 0 -1.729236 2.090192 0.195787 18 1 0 -1.365617 3.025170 0.593638 19 1 0 -2.653619 2.197307 -0.350471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404878 0.000000 3 C 2.395954 2.735180 0.000000 4 C 1.394008 2.417375 1.409039 0.000000 5 H 3.390205 3.816297 1.092796 2.177530 0.000000 6 H 2.158051 1.091804 3.825052 3.400708 4.902095 7 O 2.909042 2.826297 1.842794 2.494632 2.250356 8 S 2.744699 2.251609 2.900424 3.056798 3.615044 9 O 3.148986 2.943995 3.971958 3.692806 4.656488 10 H 2.164797 3.407151 2.173080 1.084749 2.517263 11 H 1.091874 2.166577 3.392791 2.160191 4.302943 12 C 2.863037 2.500486 1.492680 2.494723 2.217369 13 C 2.490921 1.478129 2.508571 2.894368 3.487025 14 C 4.170776 3.766443 2.467029 3.655211 2.700813 15 H 4.872749 4.229397 3.475290 4.570612 3.779901 16 H 4.813815 4.634994 2.733712 4.015606 2.523119 17 C 3.685325 2.464116 3.771187 4.223062 4.663033 18 H 4.062291 2.736781 4.641127 4.874696 5.600912 19 H 4.596520 3.468486 4.230174 4.922616 4.959108 6 7 8 9 10 6 H 0.000000 7 O 3.705036 0.000000 8 S 2.755455 1.497439 0.000000 9 O 3.092028 2.636438 1.432876 0.000000 10 H 4.303960 3.196578 3.854623 4.249060 0.000000 11 H 2.480300 3.785402 3.420096 3.383033 2.505044 12 C 3.481850 2.432829 3.100647 4.404943 3.460545 13 C 2.192860 2.863177 2.745539 3.901057 3.975162 14 C 4.665288 3.388592 4.217088 5.597469 4.490394 15 H 4.962613 4.214251 4.819541 6.215585 5.464489 16 H 5.605278 3.757002 4.854738 6.213655 4.658230 17 C 2.673852 3.963091 3.639228 4.747685 5.298424 18 H 2.492566 4.664043 4.017049 4.890117 5.934213 19 H 3.752538 4.507135 4.404670 5.626314 5.979469 11 12 13 14 15 11 H 0.000000 12 C 3.948448 0.000000 13 C 3.459421 1.487882 0.000000 14 C 5.244551 1.338884 2.499775 0.000000 15 H 5.924489 2.134795 2.791109 1.081700 0.000000 16 H 5.869773 2.135505 3.497510 1.080860 1.803817 17 C 4.530810 2.490191 1.340997 2.978815 2.753011 18 H 4.718634 3.488459 2.134285 4.057382 3.778272 19 H 5.504148 2.777796 2.137505 2.749960 2.153535 16 17 18 19 16 H 0.000000 17 C 4.058823 0.000000 18 H 5.137689 1.079207 0.000000 19 H 3.778246 1.079052 1.798790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704486 0.9499027 0.8624620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3842533802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000147 0.000000 0.000105 Rot= 1.000000 0.000000 0.000039 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) = 0.468494971506E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-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 0.000182924 -0.002526118 0.000165434 2 6 0.004556363 0.000005327 -0.007840544 3 6 0.008465992 0.004526830 -0.009500861 4 6 0.001944657 0.001224413 0.001450046 5 1 0.000368625 0.000124756 -0.000305945 6 1 0.000143843 -0.000106532 -0.000187895 7 8 -0.009198517 -0.006717795 0.007688230 8 16 -0.004500784 0.003886484 0.006864520 9 8 -0.000344065 -0.001068537 0.000703617 10 1 -0.000606591 -0.000017961 0.000233642 11 1 -0.000487800 0.000137097 0.000311951 12 6 -0.000097947 0.000511194 -0.000550650 13 6 0.000004241 0.000369205 -0.000115846 14 6 -0.000101248 -0.000403961 0.000453301 15 1 -0.000114906 -0.000097214 0.000211850 16 1 0.000059622 -0.000015261 -0.000050931 17 6 -0.000213875 0.000141301 0.000364290 18 1 0.000020245 0.000023287 -0.000019457 19 1 -0.000080778 0.000003486 0.000125247 ------------------------------------------------------------------- Cartesian Forces: Max 0.009500861 RMS 0.003117773 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 = 0.000004609 at pt 69 Maximum DWI gradient std dev = 0.012272635 at pt 14 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.60636 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519859 -0.388729 1.747041 2 6 0 0.183163 0.822937 1.099231 3 6 0 -0.676392 -1.522819 0.010403 4 6 0 0.080858 -1.587667 1.211183 5 1 0 -0.901704 -2.438674 -0.543421 6 1 0 0.583851 1.757411 1.497449 7 8 0 0.557073 -0.865381 -1.111174 8 16 0 1.334051 0.383018 -0.754051 9 8 0 2.705405 0.483280 -0.345478 10 1 0 0.420559 -2.542936 1.595586 11 1 0 1.221442 -0.376224 2.583192 12 6 0 -1.611645 -0.369716 -0.166183 13 6 0 -1.103111 0.918958 0.376494 14 6 0 -2.783907 -0.514008 -0.795404 15 1 0 -3.480314 0.299446 -0.949825 16 1 0 -3.135006 -1.453759 -1.197736 17 6 0 -1.729725 2.090523 0.196515 18 1 0 -1.365082 3.025659 0.593026 19 1 0 -2.655493 2.197438 -0.347310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414623 0.000000 3 C 2.394387 2.725244 0.000000 4 C 1.384673 2.415370 1.421093 0.000000 5 H 3.386640 3.809639 1.093744 2.183638 0.000000 6 H 2.161552 1.091957 3.815682 3.394775 4.896852 7 O 2.897926 2.806442 1.792094 2.478270 2.219376 8 S 2.741161 2.225472 2.873758 3.052251 3.606232 9 O 3.148912 2.926475 3.948119 3.687854 4.646314 10 H 2.161807 3.410547 2.180996 1.084297 2.516863 11 H 1.091570 2.172132 3.396425 2.156603 4.305480 12 C 2.864279 2.499005 1.495168 2.499021 2.219665 13 C 2.494489 1.478536 2.505671 2.895110 3.487192 14 C 4.170683 3.765710 2.471567 3.658691 2.703798 15 H 4.873197 4.230098 3.479176 4.573084 3.783081 16 H 4.812904 4.633535 2.740283 4.020274 2.527020 17 C 3.689370 2.465930 3.768341 4.223369 4.663342 18 H 4.067283 2.739577 4.637067 4.873975 5.600461 19 H 4.599720 3.469827 4.229080 4.923773 4.960623 6 7 8 9 10 6 H 0.000000 7 O 3.699279 0.000000 8 S 2.742445 1.513185 0.000000 9 O 3.085576 2.649624 1.434433 0.000000 10 H 4.304565 3.187378 3.862184 4.259840 0.000000 11 H 2.477450 3.785368 3.424372 3.393818 2.512254 12 C 3.480308 2.417030 3.096663 4.404165 3.457827 13 C 2.192119 2.855387 2.739547 3.900751 3.973974 14 C 4.664582 3.374215 4.214729 5.597283 4.483524 15 H 4.963089 4.205158 4.819068 6.217890 5.456653 16 H 5.604065 3.739671 4.852121 6.211994 4.650914 17 C 2.675075 3.959402 3.633988 4.748407 5.296232 18 H 2.494949 4.662528 4.010421 4.890127 5.933202 19 H 3.753680 4.503879 4.401592 5.628283 5.975625 11 12 13 14 15 11 H 0.000000 12 C 3.947846 0.000000 13 C 3.456959 1.487880 0.000000 14 C 5.241825 1.338260 2.500363 0.000000 15 H 5.919903 2.133963 2.791775 1.081913 0.000000 16 H 5.868147 2.135388 3.498083 1.080867 1.804003 17 C 4.526639 2.489633 1.340747 2.979730 2.754381 18 H 4.714199 3.487945 2.133940 4.058331 3.779792 19 H 5.499292 2.777176 2.137356 2.751222 2.155395 16 17 18 19 16 H 0.000000 17 C 4.059642 0.000000 18 H 5.138545 1.079196 0.000000 19 H 3.779471 1.078991 1.798706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752784 0.9532626 0.8638915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6476511113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000042 0.000011 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) = 0.223516390463E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.35D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349253 -0.003655381 0.000413039 2 6 0.007315008 -0.000195817 -0.012366943 3 6 0.013585663 0.007243004 -0.014893522 4 6 0.002886472 0.001752015 0.002075871 5 1 0.000532601 0.000200602 -0.000426685 6 1 0.000225816 -0.000165367 -0.000292474 7 8 -0.014609506 -0.011157028 0.011707271 8 16 -0.007036684 0.006666742 0.010813485 9 8 -0.000383153 -0.001670551 0.001226842 10 1 -0.000997441 -0.000071224 0.000393934 11 1 -0.000785836 0.000235937 0.000560614 12 6 -0.000246094 0.000799690 -0.000718408 13 6 -0.000105492 0.000520134 -0.000130083 14 6 -0.000227476 -0.000603909 0.000686044 15 1 -0.000182483 -0.000146164 0.000318050 16 1 0.000091648 -0.000022587 -0.000084788 17 6 -0.000323268 0.000227061 0.000565035 18 1 0.000037480 0.000038895 -0.000041599 19 1 -0.000126509 0.000003949 0.000194317 ------------------------------------------------------------------- Cartesian Forces: Max 0.014893522 RMS 0.004939873 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 = 0.000002560 at pt 17 Maximum DWI gradient std dev = 0.006574721 at pt 12 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 0.90956 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520247 -0.393747 1.747573 2 6 0 0.193078 0.822640 1.082489 3 6 0 -0.658025 -1.512995 -0.009707 4 6 0 0.084752 -1.585126 1.214028 5 1 0 -0.893587 -2.435681 -0.550099 6 1 0 0.587480 1.754948 1.492741 7 8 0 0.542289 -0.876921 -1.099546 8 16 0 1.330480 0.386523 -0.748568 9 8 0 2.705085 0.481578 -0.344179 10 1 0 0.404548 -2.545113 1.602424 11 1 0 1.209283 -0.372347 2.593347 12 6 0 -1.612007 -0.368631 -0.167065 13 6 0 -1.103272 0.919614 0.376343 14 6 0 -2.784246 -0.514824 -0.794483 15 1 0 -3.483370 0.297276 -0.944816 16 1 0 -3.133580 -1.454220 -1.199152 17 6 0 -1.730159 2.090843 0.197281 18 1 0 -1.364441 3.026218 0.592264 19 1 0 -2.657419 2.197494 -0.344080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424420 0.000000 3 C 2.393548 2.715227 0.000000 4 C 1.376121 2.413789 1.433334 0.000000 5 H 3.383447 3.803004 1.094926 2.189232 0.000000 6 H 2.164798 1.092272 3.806321 3.389176 4.891639 7 O 2.887910 2.787783 1.741577 2.462421 2.189375 8 S 2.737886 2.199239 2.847497 3.048118 3.598709 9 O 3.148831 2.908932 3.924373 3.683126 4.637159 10 H 2.159358 3.414207 2.189359 1.083833 2.516045 11 H 1.091129 2.177925 3.400559 2.153583 4.308208 12 C 2.865829 2.497768 1.498137 2.503252 2.221608 13 C 2.498199 1.479381 2.502971 2.896004 3.487157 14 C 4.170897 3.765142 2.476497 3.662078 2.706291 15 H 4.873953 4.231104 3.483402 4.575537 3.785741 16 H 4.812301 4.632130 2.747109 4.024703 2.530238 17 C 3.693362 2.467949 3.765629 4.223793 4.663459 18 H 4.072216 2.742616 4.633125 4.873525 5.599914 19 H 4.602945 3.471406 4.228133 4.924979 4.961840 6 7 8 9 10 6 H 0.000000 7 O 3.694419 0.000000 8 S 2.729122 1.529942 0.000000 9 O 3.078961 2.663417 1.436003 0.000000 10 H 4.305348 3.178439 3.870272 4.271135 0.000000 11 H 2.474542 3.786414 3.429135 3.405241 2.520007 12 C 3.478834 2.401847 3.092998 4.403579 3.454657 13 C 2.191522 2.848448 2.733635 3.900591 3.972546 14 C 4.663882 3.360062 4.212542 5.597174 4.476119 15 H 4.963699 4.196261 4.818675 6.220266 5.448257 16 H 5.602797 3.722258 4.849659 6.210338 4.642975 17 C 2.676284 3.956438 3.628615 4.749138 5.293722 18 H 2.497394 4.661795 4.003551 4.890109 5.932071 19 H 3.754881 4.501209 4.398473 5.630349 5.971335 11 12 13 14 15 11 H 0.000000 12 C 3.947095 0.000000 13 C 3.454298 1.487843 0.000000 14 C 5.238889 1.337599 2.500824 0.000000 15 H 5.915063 2.133149 2.792424 1.082072 0.000000 16 H 5.866340 2.135156 3.498488 1.080859 1.804101 17 C 4.522030 2.489120 1.340459 2.980637 2.755905 18 H 4.709419 3.487530 2.133685 4.059297 3.781481 19 H 5.493992 2.776547 2.137139 2.752383 2.157290 16 17 18 19 16 H 0.000000 17 C 4.060429 0.000000 18 H 5.139392 1.079207 0.000000 19 H 3.780594 1.079008 1.798699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5797670 0.9564801 0.8651997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8977065685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000014 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) = -0.126151860076E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=7.17D-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 0.000558650 -0.004367852 0.000749131 2 6 0.009859634 -0.000440602 -0.016372652 3 6 0.018004529 0.009593589 -0.019419188 4 6 0.003556076 0.002035757 0.002454429 5 1 0.000628300 0.000261969 -0.000492890 6 1 0.000321707 -0.000215373 -0.000416357 7 8 -0.019143443 -0.015395393 0.014750154 8 16 -0.009323447 0.009614770 0.014472039 9 8 -0.000441549 -0.002293227 0.001745710 10 1 -0.001387695 -0.000114000 0.000528983 11 1 -0.001087508 0.000342725 0.000802609 12 6 -0.000371078 0.001015791 -0.000835955 13 6 -0.000205087 0.000622965 -0.000214455 14 6 -0.000347104 -0.000790894 0.000939145 15 1 -0.000248579 -0.000198664 0.000417580 16 1 0.000126709 -0.000030579 -0.000115091 17 6 -0.000386105 0.000304416 0.000801801 18 1 0.000059493 0.000055717 -0.000069389 19 1 -0.000173503 -0.000001117 0.000274396 ------------------------------------------------------------------- Cartesian Forces: Max 0.019419188 RMS 0.006529799 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 = 0.000006729 at pt 27 Maximum DWI gradient std dev = 0.005466313 at pt 25 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 1.21277 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520756 -0.398240 1.748323 2 6 0 0.203280 0.822166 1.065610 3 6 0 -0.639631 -1.503165 -0.029533 4 6 0 0.088353 -1.582918 1.216539 5 1 0 -0.886358 -2.432698 -0.555948 6 1 0 0.591614 1.752465 1.487382 7 8 0 0.527700 -0.888959 -1.088474 8 16 0 1.326848 0.390369 -0.742944 9 8 0 2.704750 0.479753 -0.342788 10 1 0 0.387470 -2.547261 1.609242 11 1 0 1.196176 -0.368035 2.604028 12 6 0 -1.612384 -0.367600 -0.167886 13 6 0 -1.103466 0.920221 0.376083 14 6 0 -2.784609 -0.515654 -0.793480 15 1 0 -3.486555 0.294899 -0.939680 16 1 0 -3.132006 -1.454685 -1.200599 17 6 0 -1.730535 2.091161 0.198148 18 1 0 -1.363644 3.026874 0.591320 19 1 0 -2.659531 2.197438 -0.340494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433974 0.000000 3 C 2.393351 2.704996 0.000000 4 C 1.368659 2.412555 1.445343 0.000000 5 H 3.380630 3.796170 1.096366 2.194060 0.000000 6 H 2.167636 1.092771 3.796856 3.383993 4.886224 7 O 2.878936 2.770068 1.691527 2.446976 2.160156 8 S 2.734612 2.172492 2.821607 3.044225 3.592069 9 O 3.148563 2.891052 3.900637 3.678539 4.628592 10 H 2.157637 3.417967 2.197875 1.083348 2.514719 11 H 1.090566 2.183838 3.405048 2.151357 4.311059 12 C 2.867592 2.496736 1.501632 2.507217 2.223136 13 C 2.501896 1.480760 2.500494 2.896982 3.486816 14 C 4.171329 3.764766 2.481879 3.665125 2.708290 15 H 4.874869 4.232504 3.488034 4.577712 3.787883 16 H 4.811952 4.630755 2.754211 4.028611 2.532788 17 C 3.697091 2.470320 3.763123 4.224256 4.663325 18 H 4.076889 2.746077 4.629353 4.873333 5.599192 19 H 4.605967 3.473354 4.227429 4.926085 4.962733 6 7 8 9 10 6 H 0.000000 7 O 3.690019 0.000000 8 S 2.714816 1.547485 0.000000 9 O 3.071589 2.677493 1.437611 0.000000 10 H 4.306293 3.169747 3.878773 4.282875 0.000000 11 H 2.471622 3.788508 3.434308 3.417348 2.528365 12 C 3.477382 2.387311 3.089384 4.402980 3.450872 13 C 2.191098 2.842316 2.727525 3.900422 3.970768 14 C 4.663214 3.346306 4.210405 5.597054 4.467951 15 H 4.964533 4.187828 4.818368 6.222757 5.439021 16 H 5.601463 3.704870 4.847169 6.208511 4.634181 17 C 2.677539 3.954256 3.622974 4.749842 5.290755 18 H 2.500015 4.661828 3.996269 4.890011 5.930728 19 H 3.756204 4.499307 4.395302 5.632580 5.966393 11 12 13 14 15 11 H 0.000000 12 C 3.946076 0.000000 13 C 3.451333 1.487744 0.000000 14 C 5.235599 1.336937 2.501171 0.000000 15 H 5.909765 2.132391 2.793094 1.082173 0.000000 16 H 5.864226 2.134830 3.498725 1.080837 1.804114 17 C 4.516807 2.488664 1.340141 2.981590 2.757683 18 H 4.704155 3.487222 2.133543 4.060334 3.783438 19 H 5.488017 2.775920 2.136844 2.753490 2.159316 16 17 18 19 16 H 0.000000 17 C 4.061235 0.000000 18 H 5.140277 1.079237 0.000000 19 H 3.781668 1.079102 1.798768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5840357 0.9596329 0.8664231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1413488675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 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) = -0.557012851908E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000745371 -0.004451353 0.001045261 2 6 0.011905950 -0.000778682 -0.019332451 3 6 0.020899071 0.011094664 -0.022138165 4 6 0.003771875 0.002043064 0.002421534 5 1 0.000656623 0.000305869 -0.000507918 6 1 0.000437717 -0.000250704 -0.000568446 7 8 -0.021767184 -0.018576578 0.016257934 8 16 -0.011262024 0.012259222 0.017441984 9 8 -0.000590806 -0.002932194 0.002181916 10 1 -0.001722438 -0.000133078 0.000615314 11 1 -0.001357083 0.000444535 0.000996067 12 6 -0.000386264 0.001142859 -0.000931393 13 6 -0.000219353 0.000671916 -0.000413628 14 6 -0.000440605 -0.000969453 0.001211602 15 1 -0.000310868 -0.000253454 0.000511393 16 1 0.000164280 -0.000040112 -0.000139861 17 6 -0.000388600 0.000364107 0.001079781 18 1 0.000086205 0.000072130 -0.000100595 19 1 -0.000221867 -0.000012757 0.000369670 ------------------------------------------------------------------- Cartesian Forces: Max 0.022138165 RMS 0.007615245 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 = 0.000009398 at pt 28 Maximum DWI gradient std dev = 0.004712542 at pt 25 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 1.51598 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521349 -0.402105 1.749204 2 6 0 0.213989 0.821414 1.048339 3 6 0 -0.621331 -1.493445 -0.048870 4 6 0 0.091580 -1.581017 1.218606 5 1 0 -0.879864 -2.429666 -0.561130 6 1 0 0.596629 1.749940 1.480867 7 8 0 0.513571 -0.901417 -1.078046 8 16 0 1.323007 0.394610 -0.737044 9 8 0 2.704309 0.477690 -0.341289 10 1 0 0.369075 -2.549300 1.616042 11 1 0 1.181845 -0.363166 2.615299 12 6 0 -1.612684 -0.366603 -0.168709 13 6 0 -1.103602 0.920795 0.375622 14 6 0 -2.784996 -0.516553 -0.792331 15 1 0 -3.490023 0.292176 -0.934116 16 1 0 -3.130193 -1.455204 -1.202113 17 6 0 -1.730847 2.091484 0.199189 18 1 0 -1.362624 3.027642 0.590155 19 1 0 -2.661961 2.197238 -0.336217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443150 0.000000 3 C 2.393701 2.694475 0.000000 4 C 1.362376 2.411566 1.456847 0.000000 5 H 3.378171 3.788987 1.098071 2.198037 0.000000 6 H 2.170016 1.093459 3.787223 3.379220 4.880459 7 O 2.871012 2.753073 1.642468 2.431983 2.131761 8 S 2.731087 2.144685 2.796209 3.040408 3.586101 9 O 3.147938 2.872440 3.876952 3.673949 4.620318 10 H 2.156703 3.421703 2.206279 1.082835 2.512815 11 H 1.089905 2.189826 3.409804 2.150021 4.314019 12 C 2.869450 2.495861 1.505627 2.510768 2.224241 13 C 2.505446 1.482724 2.498266 2.897955 3.486137 14 C 4.171859 3.764589 2.487669 3.667647 2.709794 15 H 4.875791 4.234374 3.493064 4.579404 3.789521 16 H 4.811761 4.629371 2.761489 4.031814 2.534643 17 C 3.700394 2.473160 3.760887 4.224655 4.662944 18 H 4.081165 2.750105 4.625807 4.873335 5.598278 19 H 4.608581 3.475769 4.227041 4.926932 4.963334 6 7 8 9 10 6 H 0.000000 7 O 3.685733 0.000000 8 S 2.698827 1.565617 0.000000 9 O 3.062872 2.691483 1.439278 0.000000 10 H 4.307379 3.161409 3.887623 4.295013 0.000000 11 H 2.468730 3.791714 3.439819 3.430211 2.537379 12 C 3.475905 2.373580 3.085568 4.402163 3.446284 13 C 2.190852 2.837051 2.720906 3.900063 3.968499 14 C 4.662596 3.333212 4.208202 5.596823 4.458754 15 H 4.965677 4.180209 4.818152 6.225401 5.428621 16 H 5.600047 3.687695 4.844491 6.206329 4.624275 17 C 2.678898 3.952999 3.616896 4.750480 5.287157 18 H 2.502911 4.662672 3.988349 4.889764 5.929039 19 H 3.757696 4.498442 4.392049 5.635044 5.960546 11 12 13 14 15 11 H 0.000000 12 C 3.944629 0.000000 13 C 3.447895 1.487566 0.000000 14 C 5.231758 1.336303 2.501433 0.000000 15 H 5.903742 2.131723 2.793847 1.082224 0.000000 16 H 5.861642 2.134434 3.498812 1.080808 1.804060 17 C 4.510728 2.488273 1.339805 2.982650 2.759817 18 H 4.698202 3.487019 2.133523 4.061494 3.785764 19 H 5.481054 2.775305 2.136469 2.754603 2.161581 16 17 18 19 16 H 0.000000 17 C 4.062119 0.000000 18 H 5.141248 1.079275 0.000000 19 H 3.782769 1.079266 1.798892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881907 0.9627937 0.8675927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3838110076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000022 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) = -0.103244864331E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000840606 -0.003949153 0.001183577 2 6 0.013274377 -0.001198166 -0.021020477 3 6 0.021685795 0.011419764 -0.022543972 4 6 0.003513811 0.001859452 0.002020780 5 1 0.000619468 0.000323016 -0.000475360 6 1 0.000566916 -0.000267616 -0.000739286 7 8 -0.021852556 -0.020147166 0.015901928 8 16 -0.012765131 0.014324407 0.019478446 9 8 -0.000863745 -0.003578762 0.002496428 10 1 -0.001960411 -0.000120833 0.000646416 11 1 -0.001567546 0.000531064 0.001110935 12 6 -0.000260662 0.001181769 -0.001012177 13 6 -0.000087972 0.000673115 -0.000725273 14 6 -0.000497418 -0.001143715 0.001494241 15 1 -0.000364459 -0.000307021 0.000596923 16 1 0.000200687 -0.000051802 -0.000155861 17 6 -0.000329176 0.000395567 0.001393548 18 1 0.000116768 0.000085574 -0.000130837 19 1 -0.000269353 -0.000029493 0.000480021 ------------------------------------------------------------------- Cartesian Forces: Max 0.022543972 RMS 0.008045948 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 = 0.000010602 at pt 19 Maximum DWI gradient std dev = 0.004273790 at pt 25 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.81917 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521967 -0.405301 1.750107 2 6 0 0.225479 0.820292 1.030291 3 6 0 -0.603424 -1.484038 -0.067436 4 6 0 0.094370 -1.579343 1.220195 5 1 0 -0.874094 -2.426634 -0.565705 6 1 0 0.602938 1.747344 1.472649 7 8 0 0.500314 -0.914235 -1.068501 8 16 0 1.318789 0.399378 -0.730697 9 8 0 2.703659 0.475226 -0.339638 10 1 0 0.349010 -2.551123 1.622912 11 1 0 1.165885 -0.357559 2.627245 12 6 0 -1.612822 -0.365619 -0.169590 13 6 0 -1.103558 0.921353 0.374855 14 6 0 -2.785411 -0.517591 -0.790948 15 1 0 -3.493936 0.288945 -0.927793 16 1 0 -3.128048 -1.455843 -1.203711 17 6 0 -1.731078 2.091812 0.200504 18 1 0 -1.361278 3.028535 0.588726 19 1 0 -2.664869 2.196854 -0.330809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451936 0.000000 3 C 2.394503 2.683658 0.000000 4 C 1.357211 2.410706 1.467649 0.000000 5 H 3.376056 3.781374 1.100010 2.201196 0.000000 6 H 2.171963 1.094341 3.777433 3.374793 4.874280 7 O 2.864268 2.736611 1.595319 2.417703 2.104555 8 S 2.727053 2.115082 2.771655 3.036531 3.580824 9 O 3.146767 2.852569 3.853520 3.669159 4.612182 10 H 2.156535 3.425332 2.214290 1.082302 2.510283 11 H 1.089165 2.195896 3.414779 2.149579 4.317119 12 C 2.871260 2.495084 1.510027 2.513789 2.224952 13 C 2.508717 1.485311 2.496329 2.898812 3.485158 14 C 4.172328 3.764611 2.493703 3.669489 2.710777 15 H 4.876537 4.236800 3.498391 4.580425 3.790653 16 H 4.811579 4.627925 2.768689 4.034173 2.535704 17 C 3.703115 2.476575 3.759002 4.224857 4.662387 18 H 4.084930 2.754835 4.622576 4.873419 5.597225 19 H 4.610569 3.478739 4.227042 4.927340 4.963738 6 7 8 9 10 6 H 0.000000 7 O 3.681301 0.000000 8 S 2.680334 1.584169 0.000000 9 O 3.052163 2.704917 1.441022 0.000000 10 H 4.308582 3.153727 3.896844 4.307524 0.000000 11 H 2.465891 3.796236 3.445592 3.443933 2.547095 12 C 3.474356 2.361009 3.081299 4.400903 3.440680 13 C 2.190785 2.832854 2.713387 3.899286 3.965563 14 C 4.662050 3.321197 4.205820 5.596362 4.448209 15 H 4.967236 4.173904 4.818026 6.228228 5.416670 16 H 5.598532 3.671053 4.841482 6.203585 4.612956 17 C 2.680418 3.952949 3.610147 4.751000 5.282694 18 H 2.506175 4.664479 3.979461 4.889270 5.926821 19 H 3.759399 4.499050 4.388663 5.637835 5.953468 11 12 13 14 15 11 H 0.000000 12 C 3.942533 0.000000 13 C 3.443726 1.487301 0.000000 14 C 5.227083 1.335720 2.501657 0.000000 15 H 5.896626 2.131177 2.794771 1.082236 0.000000 16 H 5.858354 2.133988 3.498784 1.080782 1.803965 17 C 4.503431 2.487955 1.339461 2.983887 2.762437 18 H 4.691242 3.486918 2.133630 4.062840 3.788591 19 H 5.472640 2.774718 2.136014 2.755807 2.164223 16 17 18 19 16 H 0.000000 17 C 4.063152 0.000000 18 H 5.142369 1.079314 0.000000 19 H 3.784004 1.079487 1.799052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5923146 0.9660329 0.8687320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6279514770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000290 0.000002 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 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) = -0.151037107495E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796788 -0.003040220 0.001092727 2 6 0.013854037 -0.001628846 -0.021394895 3 6 0.020085425 0.010420935 -0.020557213 4 6 0.002855736 0.001599317 0.001429879 5 1 0.000519831 0.000301955 -0.000399462 6 1 0.000693061 -0.000264145 -0.000905321 7 8 -0.019204183 -0.019877185 0.013606485 8 16 -0.013725209 0.015707867 0.020418017 9 8 -0.001255145 -0.004220037 0.002684755 10 1 -0.002071700 -0.000074584 0.000629686 11 1 -0.001697587 0.000594488 0.001127937 12 6 -0.000012910 0.001141269 -0.001072059 13 6 0.000221299 0.000638477 -0.001124423 14 6 -0.000514456 -0.001311439 0.001774395 15 1 -0.000402488 -0.000354271 0.000666725 16 1 0.000230101 -0.000065880 -0.000157943 17 6 -0.000210773 0.000387901 0.001733804 18 1 0.000150019 0.000093152 -0.000154772 19 1 -0.000311846 -0.000048753 0.000601677 ------------------------------------------------------------------- Cartesian Forces: Max 0.021394895 RMS 0.007794907 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= -0.0014234478 Current lowest Hessian eigenvalue = 0.0001626649 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010722 at pt 19 Maximum DWI gradient std dev = 0.004578930 at pt 36 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 2.12230 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522528 -0.407787 1.750889 2 6 0 0.238099 0.818704 1.010953 3 6 0 -0.586487 -1.475318 -0.084779 4 6 0 0.096619 -1.577790 1.221336 5 1 0 -0.869220 -2.423790 -0.569608 6 1 0 0.611054 1.744655 1.462066 7 8 0 0.488614 -0.927344 -1.060314 8 16 0 1.313988 0.404908 -0.723693 9 8 0 2.702655 0.472116 -0.337753 10 1 0 0.326845 -2.552554 1.630063 11 1 0 1.147753 -0.350936 2.639934 12 6 0 -1.612703 -0.364628 -0.170588 13 6 0 -1.103147 0.921916 0.373624 14 6 0 -2.785862 -0.518865 -0.789196 15 1 0 -3.498485 0.284987 -0.920311 16 1 0 -3.125467 -1.456704 -1.205357 17 6 0 -1.731191 2.092137 0.202255 18 1 0 -1.359433 3.029565 0.586985 19 1 0 -2.668483 2.196228 -0.323599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460371 0.000000 3 C 2.395665 2.672659 0.000000 4 C 1.353045 2.409867 1.477522 0.000000 5 H 3.374305 3.773340 1.102088 2.203644 0.000000 6 H 2.173536 1.095437 3.767633 3.370642 4.867735 7 O 2.859012 2.720586 1.551704 2.404718 2.079389 8 S 2.722212 2.082730 2.748684 3.032526 3.576545 9 O 3.144775 2.830754 3.830790 3.663918 4.604164 10 H 2.157062 3.428783 2.221552 1.081770 2.507130 11 H 1.088366 2.202069 3.419924 2.149993 4.320424 12 C 2.872829 2.494350 1.514634 2.516147 2.225339 13 C 2.511531 1.488550 2.494754 2.899411 3.483986 14 C 4.172506 3.764832 2.499651 3.670457 2.711176 15 H 4.876862 4.239893 3.503786 4.580542 3.791240 16 H 4.811184 4.626348 2.775331 4.035511 2.535761 17 C 3.705015 2.480670 3.757588 4.224663 4.661798 18 H 4.088011 2.760392 4.619814 4.873418 5.596168 19 H 4.611610 3.482359 4.227528 4.927051 4.964115 6 7 8 9 10 6 H 0.000000 7 O 3.676543 0.000000 8 S 2.658304 1.602950 0.000000 9 O 3.038667 2.717087 1.442866 0.000000 10 H 4.309873 3.147317 3.906559 4.320348 0.000000 11 H 2.463112 3.802439 3.451510 3.458577 2.557509 12 C 3.472712 2.350276 3.076302 4.398910 3.433833 13 C 2.190911 2.830131 2.704430 3.897757 3.961749 14 C 4.661624 3.310974 4.203143 5.595503 4.435949 15 H 4.969372 4.169688 4.817980 6.231254 5.402702 16 H 5.596913 3.655522 4.838012 6.200008 4.599886 17 C 2.682159 3.954602 3.602393 4.751323 5.277054 18 H 2.509897 4.667547 3.969116 4.888379 5.923816 19 H 3.761367 4.501857 4.385086 5.641090 5.944722 11 12 13 14 15 11 H 0.000000 12 C 3.939459 0.000000 13 C 3.438439 1.486946 0.000000 14 C 5.221154 1.335202 2.501904 0.000000 15 H 5.887891 2.130788 2.795995 1.082220 0.000000 16 H 5.854007 2.133503 3.498684 1.080771 1.803852 17 C 4.494352 2.487719 1.339113 2.985403 2.765731 18 H 4.682774 3.486919 2.133867 4.064471 3.792121 19 H 5.462072 2.774179 2.135479 2.757225 2.167443 16 17 18 19 16 H 0.000000 17 C 4.064437 0.000000 18 H 5.143732 1.079348 0.000000 19 H 3.785532 1.079757 1.799229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5964554 0.9694224 0.8698575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8732201670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 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) = -0.195074077889E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000593778 -0.001924327 0.000752645 2 6 0.013545740 -0.001961768 -0.020447328 3 6 0.016251446 0.008182681 -0.016524871 4 6 0.001891948 0.001345618 0.000862833 5 1 0.000367708 0.000237079 -0.000288140 6 1 0.000791571 -0.000238827 -0.001030925 7 8 -0.014118631 -0.017845205 0.009644753 8 16 -0.013993271 0.016377114 0.020078871 9 8 -0.001724536 -0.004835760 0.002762482 10 1 -0.002032272 0.000004066 0.000580710 11 1 -0.001725112 0.000627651 0.001033854 12 6 0.000310173 0.001026579 -0.001101682 13 6 0.000705165 0.000580050 -0.001579107 14 6 -0.000496015 -0.001460068 0.002036426 15 1 -0.000416350 -0.000388434 0.000708154 16 1 0.000244648 -0.000082272 -0.000138562 17 6 -0.000037174 0.000331494 0.002088732 18 1 0.000184088 0.000091832 -0.000166080 19 1 -0.000342904 -0.000067504 0.000727236 ------------------------------------------------------------------- Cartesian Forces: Max 0.020447328 RMS 0.006960481 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 = 0.000009800 at pt 29 Maximum DWI gradient std dev = 0.005449423 at pt 36 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 = 0.30296 NET REACTION COORDINATE UP TO THIS POINT = 2.42526 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522883 -0.409444 1.751315 2 6 0 0.252151 0.816581 0.989868 3 6 0 -0.571512 -1.467937 -0.100132 4 6 0 0.098076 -1.576226 1.222128 5 1 0 -0.865628 -2.421499 -0.572619 6 1 0 0.621550 1.741900 1.448421 7 8 0 0.479629 -0.940579 -1.054290 8 16 0 1.308373 0.411557 -0.715860 9 8 0 2.701085 0.467961 -0.335499 10 1 0 0.302288 -2.553277 1.637871 11 1 0 1.126947 -0.342931 2.653204 12 6 0 -1.612191 -0.363633 -0.171781 13 6 0 -1.102068 0.922508 0.371661 14 6 0 -2.786361 -0.520510 -0.786860 15 1 0 -3.503851 0.280030 -0.911220 16 1 0 -3.122383 -1.457954 -1.206857 17 6 0 -1.731106 2.092428 0.204712 18 1 0 -1.356808 3.030719 0.584927 19 1 0 -2.673108 2.195280 -0.313551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468412 0.000000 3 C 2.397074 2.661868 0.000000 4 C 1.349771 2.408985 1.486084 0.000000 5 H 3.372981 3.765097 1.104097 2.205522 0.000000 6 H 2.174801 1.096787 3.758253 3.366778 4.861090 7 O 2.855766 2.705169 1.514405 2.394099 2.057874 8 S 2.716246 2.046743 2.728660 3.028514 3.573934 9 O 3.141527 2.806316 3.809591 3.657944 4.596373 10 H 2.158137 3.431962 2.227587 1.081283 2.503529 11 H 1.087530 2.208263 3.425093 2.151179 4.323972 12 C 2.873837 2.493613 1.519090 2.517614 2.225498 13 C 2.513565 1.492417 2.493652 2.899536 3.482808 14 C 4.172022 3.765253 2.504949 3.670225 2.710881 15 H 4.876377 4.243769 3.508826 4.579382 3.791191 16 H 4.810211 4.624564 2.780627 4.035507 2.534487 17 C 3.705646 2.485470 3.756831 4.223750 4.661419 18 H 4.090039 2.766791 4.617780 4.873054 5.595342 19 H 4.611141 3.486668 4.228642 4.925651 4.964751 6 7 8 9 10 6 H 0.000000 7 O 3.671430 0.000000 8 S 2.631663 1.621611 0.000000 9 O 3.021549 2.726814 1.444820 0.000000 10 H 4.311191 3.143243 3.916950 4.333162 0.000000 11 H 2.460376 3.810738 3.457277 3.473874 2.568384 12 C 3.471012 2.342520 3.070283 4.395760 3.425582 13 C 2.191272 2.829522 2.693325 3.894953 3.956840 14 C 4.661420 3.303735 4.200075 5.594002 4.421676 15 H 4.972313 4.168748 4.817983 6.234421 5.386297 16 H 5.595231 3.642176 4.834020 6.195256 4.584822 17 C 2.684151 3.958732 3.593217 4.751319 5.269840 18 H 2.514076 4.672338 3.956671 4.886861 5.919654 19 H 3.763625 4.507999 4.381291 5.645004 5.933787 11 12 13 14 15 11 H 0.000000 12 C 3.934952 0.000000 13 C 3.431513 1.486510 0.000000 14 C 5.213402 1.334769 2.502262 0.000000 15 H 5.876861 2.130598 2.797700 1.082183 0.000000 16 H 5.848091 2.132980 3.498570 1.080792 1.803748 17 C 4.482695 2.487594 1.338758 2.987343 2.769967 18 H 4.672079 3.487040 2.134228 4.066527 3.796648 19 H 5.448356 2.773749 2.134862 2.759051 2.171526 16 17 18 19 16 H 0.000000 17 C 4.066128 0.000000 18 H 5.145477 1.079375 0.000000 19 H 3.787607 1.080067 1.799407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005873 0.9730234 0.8709775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1135579674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 0.000034 0.000034 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) = -0.232420670337E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242206 -0.000788511 0.000204708 2 6 0.012234866 -0.002052180 -0.018132390 3 6 0.011060755 0.005180721 -0.011392814 4 6 0.000722878 0.001139815 0.000498763 5 1 0.000193690 0.000139911 -0.000161201 6 1 0.000827055 -0.000189990 -0.001066123 7 8 -0.007645422 -0.014523013 0.004897884 8 16 -0.013376391 0.016261624 0.018207127 9 8 -0.002190803 -0.005388539 0.002750471 10 1 -0.001828124 0.000105601 0.000517603 11 1 -0.001624118 0.000621850 0.000824875 12 6 0.000653916 0.000831317 -0.001103561 13 6 0.001299466 0.000506489 -0.002042850 14 6 -0.000451895 -0.001565101 0.002259172 15 1 -0.000396254 -0.000400568 0.000705101 16 1 0.000234273 -0.000100358 -0.000088286 17 6 0.000181059 0.000223981 0.002435816 18 1 0.000214910 0.000078634 -0.000156242 19 1 -0.000352068 -0.000081683 0.000841949 ------------------------------------------------------------------- Cartesian Forces: Max 0.018207127 RMS 0.005784709 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 = 0.000007796 at pt 33 Maximum DWI gradient std dev = 0.006712894 at pt 36 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 = 0.30258 NET REACTION COORDINATE UP TO THIS POINT = 2.72784 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522772 -0.410036 1.751027 2 6 0 0.267415 0.814038 0.967304 3 6 0 -0.559738 -1.462756 -0.112550 4 6 0 0.098231 -1.574513 1.222772 5 1 0 -0.863722 -2.420260 -0.574478 6 1 0 0.634550 1.739289 1.431656 7 8 0 0.474901 -0.953569 -1.051341 8 16 0 1.301847 0.419668 -0.707364 9 8 0 2.698686 0.462197 -0.332699 10 1 0 0.275846 -2.552771 1.646795 11 1 0 1.103723 -0.333313 2.666189 12 6 0 -1.611080 -0.362704 -0.173288 13 6 0 -1.099911 0.923140 0.368589 14 6 0 -2.786921 -0.522688 -0.783648 15 1 0 -3.510035 0.273872 -0.900242 16 1 0 -3.118931 -1.459849 -1.207629 17 6 0 -1.730681 2.092625 0.208263 18 1 0 -1.353040 3.031898 0.582774 19 1 0 -2.679004 2.193959 -0.299367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475732 0.000000 3 C 2.398534 2.652180 0.000000 4 C 1.347329 2.408124 1.492815 0.000000 5 H 3.372141 3.757292 1.105711 2.206977 0.000000 6 H 2.175796 1.098408 3.750199 3.363414 4.855022 7 O 2.854993 2.691173 1.486970 2.387267 2.042179 8 S 2.709069 2.007508 2.713452 3.025041 3.573868 9 O 3.136448 2.779366 3.790942 3.651033 4.588874 10 H 2.159433 3.434702 2.231956 1.080894 2.500045 11 H 1.086698 2.214054 3.429889 2.152916 4.327599 12 C 2.873770 2.492873 1.522866 2.517778 2.225541 13 C 2.514277 1.496644 2.493147 2.898869 3.481880 14 C 4.170292 3.765851 2.508873 3.668263 2.709839 15 H 4.874473 4.248369 3.512917 4.576385 3.790441 16 H 4.808093 4.622579 2.783645 4.033625 2.531648 17 C 3.704251 2.490646 3.756962 4.221616 4.661591 18 H 4.090280 2.773561 4.616786 4.871838 5.595059 19 H 4.608283 3.491422 4.230574 4.922532 4.966081 6 7 8 9 10 6 H 0.000000 7 O 3.666367 0.000000 8 S 2.600402 1.639493 0.000000 9 O 3.000761 2.732409 1.446839 0.000000 10 H 4.312393 3.142771 3.928121 4.344949 0.000000 11 H 2.457616 3.821017 3.462239 3.488563 2.578863 12 C 3.469449 2.339105 3.063084 4.390895 3.416077 13 C 2.191932 2.831655 2.679478 3.890194 3.950756 14 C 4.661607 3.301030 4.196650 5.591533 4.405546 15 H 4.976222 4.172429 4.817953 6.237451 5.367514 16 H 5.593651 3.632682 4.829713 6.189058 4.568012 17 C 2.686235 3.966169 3.582372 4.750814 5.260725 18 H 2.518323 4.679278 3.941652 4.884458 5.913876 19 H 3.766007 4.518796 4.377414 5.649749 5.920315 11 12 13 14 15 11 H 0.000000 12 C 3.928569 0.000000 13 C 3.422520 1.486042 0.000000 14 C 5.203302 1.334442 2.502813 0.000000 15 H 5.863008 2.130662 2.800032 1.082126 0.000000 16 H 5.840065 2.132417 3.498506 1.080861 1.803673 17 C 4.467709 2.487675 1.338384 2.989881 2.775382 18 H 4.658427 3.487340 2.134668 4.069177 3.802456 19 H 5.430530 2.773606 2.134170 2.761584 2.176787 16 17 18 19 16 H 0.000000 17 C 4.068422 0.000000 18 H 5.147786 1.079400 0.000000 19 H 3.790619 1.080404 1.799582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6045336 0.9768380 0.8720955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3365994295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 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) = -0.262039430068E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202619 0.000171853 -0.000406391 2 6 0.009894833 -0.001745002 -0.014496581 3 6 0.006253699 0.002376449 -0.006763523 4 6 -0.000483767 0.001005325 0.000399017 5 1 0.000058998 0.000044943 -0.000059953 6 1 0.000757809 -0.000119203 -0.000956942 7 8 -0.001728965 -0.010841126 0.000968891 8 16 -0.011723377 0.015214250 0.014620953 9 8 -0.002527353 -0.005811593 0.002656332 10 1 -0.001485086 0.000202532 0.000452458 11 1 -0.001378967 0.000567394 0.000533445 12 6 0.000967812 0.000555346 -0.001112710 13 6 0.001821275 0.000422367 -0.002420510 14 6 -0.000390103 -0.001598159 0.002415043 15 1 -0.000336837 -0.000381449 0.000648127 16 1 0.000190169 -0.000118735 -0.000001956 17 6 0.000403692 0.000087135 0.002722315 18 1 0.000233190 0.000052239 -0.000114282 19 1 -0.000324401 -0.000084566 0.000916267 ------------------------------------------------------------------- Cartesian Forces: Max 0.015214250 RMS 0.004570666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005160 at pt 33 Maximum DWI gradient std dev = 0.007473171 at pt 36 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 = 0.30212 NET REACTION COORDINATE UP TO THIS POINT = 3.02996 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521823 -0.409323 1.749694 2 6 0 0.282591 0.811654 0.945010 3 6 0 -0.551411 -1.460148 -0.121938 4 6 0 0.096412 -1.572473 1.223542 5 1 0 -0.863135 -2.420335 -0.575448 6 1 0 0.648782 1.737326 1.413532 7 8 0 0.475341 -0.965943 -1.051477 8 16 0 1.294692 0.429293 -0.699110 9 8 0 2.695256 0.454170 -0.329206 10 1 0 0.249016 -2.550485 1.657072 11 1 0 1.079817 -0.322405 2.677230 12 6 0 -1.609095 -0.362006 -0.175344 13 6 0 -1.096410 0.923793 0.364075 14 6 0 -2.787538 -0.525551 -0.779224 15 1 0 -3.516647 0.266600 -0.887482 16 1 0 -3.115683 -1.462719 -1.206485 17 6 0 -1.729778 2.092670 0.213341 18 1 0 -1.347903 3.032841 0.581335 19 1 0 -2.686067 2.192437 -0.280157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481733 0.000000 3 C 2.399806 2.644809 0.000000 4 C 1.345633 2.407552 1.497534 0.000000 5 H 3.371730 3.751031 1.106709 2.208159 0.000000 6 H 2.176517 1.100217 3.744591 3.360949 4.850575 7 O 2.856316 2.680104 1.470545 2.384780 2.033071 8 S 2.701341 1.968167 2.703925 3.023167 3.576575 9 O 3.129098 2.751795 3.774708 3.643117 4.581000 10 H 2.160457 3.436879 2.234814 1.080621 2.497592 11 H 1.085926 2.218613 3.433759 2.154754 4.330853 12 C 2.872076 2.492217 1.525603 2.516122 2.225592 13 C 2.513130 1.500569 2.493272 2.897043 3.481424 14 C 4.166630 3.766535 2.511127 3.663916 2.708331 15 H 4.870401 4.253154 3.515728 4.570865 3.789210 16 H 4.804174 4.620603 2.784195 4.029222 2.527688 17 C 3.700008 2.495190 3.758121 4.217671 4.662668 18 H 4.087717 2.779288 4.616918 4.869024 5.595558 19 H 4.602175 3.495787 4.233576 4.917098 4.968696 6 7 8 9 10 6 H 0.000000 7 O 3.662514 0.000000 8 S 2.567373 1.655953 0.000000 9 O 2.978536 2.732475 1.448802 0.000000 10 H 4.313287 3.146146 3.940065 4.354003 0.000000 11 H 2.454631 3.831812 3.465674 3.500196 2.587526 12 C 3.468390 2.340347 3.054908 4.383749 3.405843 13 C 2.192919 2.836422 2.663131 3.883030 3.943681 14 C 4.662305 3.303702 4.193179 5.587790 4.388229 15 H 4.980813 4.181152 4.817773 6.239760 5.347049 16 H 5.592493 3.628536 4.825821 6.181513 4.550208 17 C 2.687802 3.977113 3.570268 4.749734 5.249654 18 H 2.521440 4.688343 3.924450 4.881164 5.906004 19 H 3.767881 4.534843 4.373859 5.655318 5.904479 11 12 13 14 15 11 H 0.000000 12 C 3.920331 0.000000 13 C 3.411695 1.485630 0.000000 14 C 5.190836 1.334221 2.503526 0.000000 15 H 5.846502 2.130972 2.802828 1.082046 0.000000 16 H 5.829732 2.131813 3.498508 1.080979 1.803629 17 C 4.449400 2.488187 1.337964 2.993179 2.781949 18 H 4.641581 3.487946 2.135072 4.072569 3.809588 19 H 5.408554 2.774173 2.133424 2.765289 2.183473 16 17 18 19 16 H 0.000000 17 C 4.071539 0.000000 18 H 5.150864 1.079430 0.000000 19 H 3.795105 1.080732 1.799758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079713 0.9807799 0.8732345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5330531426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000442 -0.000007 0.000363 Rot= 1.000000 0.000084 -0.000010 0.000035 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) = -0.284538296845E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.73D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000637381 0.000789019 -0.000826004 2 6 0.006849281 -0.001018968 -0.010020467 3 6 0.003324126 0.000642684 -0.003886891 4 6 -0.001448372 0.000953851 0.000431050 5 1 0.000017942 -0.000013135 -0.000026028 6 1 0.000571404 -0.000039903 -0.000699996 7 8 0.001949451 -0.007673801 -0.000862867 8 16 -0.009143965 0.013156371 0.009680498 9 8 -0.002611709 -0.006018646 0.002447893 10 1 -0.001097354 0.000257093 0.000378447 11 1 -0.001025759 0.000462098 0.000252289 12 6 0.001207583 0.000257744 -0.001189179 13 6 0.001981481 0.000336283 -0.002550917 14 6 -0.000312495 -0.001554127 0.002476766 15 1 -0.000249542 -0.000330957 0.000553097 16 1 0.000116259 -0.000135260 0.000107462 17 6 0.000535303 -0.000020087 0.002860134 18 1 0.000224276 0.000016904 -0.000032054 19 1 -0.000250530 -0.000067164 0.000906766 ------------------------------------------------------------------- Cartesian Forces: Max 0.013156371 RMS 0.003449750 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 = 0.000003185 at pt 33 Maximum DWI gradient std dev = 0.007825157 at pt 36 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 = 0.30203 NET REACTION COORDINATE UP TO THIS POINT = 3.33199 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519614 -0.407216 1.747370 2 6 0 0.295707 0.810445 0.925576 3 6 0 -0.544968 -1.459444 -0.129678 4 6 0 0.092121 -1.569821 1.224580 5 1 0 -0.862185 -2.421415 -0.576773 6 1 0 0.661574 1.736689 1.397361 7 8 0 0.480648 -0.977656 -1.053298 8 16 0 1.287522 0.440169 -0.692591 9 8 0 2.690726 0.443039 -0.324957 10 1 0 0.222800 -2.546186 1.668419 11 1 0 1.057475 -0.311160 2.685092 12 6 0 -1.605887 -0.361676 -0.178449 13 6 0 -1.091842 0.924448 0.358066 14 6 0 -2.788213 -0.529315 -0.773163 15 1 0 -3.523168 0.258418 -0.872900 16 1 0 -3.113568 -1.467014 -1.201744 17 6 0 -1.728458 2.092619 0.220376 18 1 0 -1.341658 3.033142 0.582412 19 1 0 -2.693694 2.191374 -0.256168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485993 0.000000 3 C 2.400797 2.640585 0.000000 4 C 1.344512 2.407596 1.500693 0.000000 5 H 3.371647 3.747357 1.107208 2.209249 0.000000 6 H 2.176921 1.101984 3.742039 3.359634 4.848595 7 O 2.858437 2.673471 1.461876 2.385443 2.028476 8 S 2.694653 1.933718 2.698781 3.024002 3.580966 9 O 3.119488 2.726708 3.758629 3.633927 4.570743 10 H 2.160908 3.438619 2.236879 1.080443 2.496727 11 H 1.085285 2.221302 3.436467 2.156208 4.333363 12 C 2.868555 2.491746 1.527423 2.512237 2.225821 13 C 2.510036 1.503448 2.493973 2.893785 3.481590 14 C 4.160495 3.767126 2.512243 3.656495 2.707065 15 H 4.863432 4.257119 3.517542 4.562038 3.788143 16 H 4.797964 4.619033 2.783360 4.021699 2.523925 17 C 3.692521 2.497704 3.760363 4.211461 4.665016 18 H 4.081363 2.781926 4.617912 4.863679 5.596946 19 H 4.592623 3.498572 4.238100 4.909172 4.973433 6 7 8 9 10 6 H 0.000000 7 O 3.661438 0.000000 8 S 2.537848 1.670743 0.000000 9 O 2.959285 2.726408 1.450568 0.000000 10 H 4.313816 3.151906 3.953014 4.358862 0.000000 11 H 2.451259 3.840899 3.467875 3.506668 2.593385 12 C 3.468097 2.344871 3.046164 4.373777 3.395158 13 C 2.194160 2.843004 2.645709 3.873770 3.935810 14 C 4.663366 3.311335 4.190228 5.582575 4.369816 15 H 4.985122 4.194158 4.817497 6.240738 5.325071 16 H 5.592026 3.630413 4.823503 6.173078 4.531424 17 C 2.687794 3.991113 3.558122 4.748441 5.236673 18 H 2.521483 4.699239 3.906626 4.877712 5.895408 19 H 3.768120 4.555723 4.371186 5.661571 5.886803 11 12 13 14 15 11 H 0.000000 12 C 3.911000 0.000000 13 C 3.400197 1.485331 0.000000 14 C 5.176528 1.334048 2.504154 0.000000 15 H 5.828037 2.131372 2.805392 1.081956 0.000000 16 H 5.817310 2.131198 3.498496 1.081118 1.803614 17 C 4.428815 2.489508 1.337484 2.997455 2.789360 18 H 4.621846 3.489057 2.135259 4.076912 3.817855 19 H 5.383768 2.776226 2.132679 2.770987 2.191964 16 17 18 19 16 H 0.000000 17 C 4.075775 0.000000 18 H 5.155025 1.079476 0.000000 19 H 3.801869 1.080985 1.799942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105746 0.9847118 0.8744367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7049718005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 -0.000045 0.000026 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) = -0.300954901908E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.40D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000962412 0.001028850 -0.000854931 2 6 0.003815424 -0.000143600 -0.005699256 3 6 0.002101900 -0.000002187 -0.002517725 4 6 -0.001912246 0.000948517 0.000394285 5 1 0.000053945 -0.000028902 -0.000050900 6 1 0.000325783 0.000023644 -0.000390129 7 8 0.003454537 -0.005131066 -0.000944110 8 16 -0.006103175 0.010269262 0.004569839 9 8 -0.002400677 -0.005921615 0.002057930 10 1 -0.000761716 0.000259707 0.000278693 11 1 -0.000663738 0.000323442 0.000072214 12 6 0.001313581 0.000050240 -0.001335881 13 6 0.001610941 0.000280743 -0.002291519 14 6 -0.000232898 -0.001457729 0.002417119 15 1 -0.000161809 -0.000266242 0.000454164 16 1 0.000036327 -0.000145932 0.000205537 17 6 0.000455507 -0.000043650 0.002769447 18 1 0.000175814 -0.000016706 0.000084624 19 1 -0.000145090 -0.000026777 0.000780600 ------------------------------------------------------------------- Cartesian Forces: Max 0.010269262 RMS 0.002452953 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 = 0.000002017 at pt 33 Maximum DWI gradient std dev = 0.009031726 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 = 0.30175 NET REACTION COORDINATE UP TO THIS POINT = 3.63374 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515724 -0.403789 1.744740 2 6 0 0.304860 0.811319 0.911273 3 6 0 -0.538589 -1.459438 -0.137205 4 6 0 0.085472 -1.566244 1.225670 5 1 0 -0.858782 -2.422700 -0.580026 6 1 0 0.670103 1.737902 1.386084 7 8 0 0.490208 -0.988212 -1.055118 8 16 0 1.281259 0.451498 -0.689285 9 8 0 2.685360 0.428035 -0.320221 10 1 0 0.197720 -2.540122 1.679587 11 1 0 1.038116 -0.300946 2.689942 12 6 0 -1.601249 -0.361623 -0.183252 13 6 0 -1.087309 0.925196 0.351174 14 6 0 -2.789030 -0.534266 -0.765105 15 1 0 -3.529403 0.249350 -0.856052 16 1 0 -3.113433 -1.473222 -1.191963 17 6 0 -1.727361 2.092709 0.229580 18 1 0 -1.335758 3.032380 0.588896 19 1 0 -2.700849 2.191941 -0.229958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488495 0.000000 3 C 2.401601 2.639517 0.000000 4 C 1.343820 2.408274 1.502760 0.000000 5 H 3.371915 3.746587 1.107469 2.210356 0.000000 6 H 2.176995 1.103360 3.742236 3.359302 4.849092 7 O 2.860315 2.671958 1.457066 2.387452 2.025646 8 S 2.691103 1.909087 2.695981 3.027910 3.585070 9 O 3.108587 2.707446 3.740307 3.623030 4.555780 10 H 2.160854 3.440049 2.238473 1.080314 2.497165 11 H 1.084840 2.222264 3.438148 2.156989 4.335061 12 C 2.863652 2.491391 1.528582 2.506232 2.226370 13 C 2.505582 1.504930 2.495213 2.889192 3.482494 14 C 4.151836 3.767360 2.512904 3.645672 2.706712 15 H 4.853222 4.259205 3.518760 4.549425 3.787909 16 H 4.789435 4.618166 2.782540 4.010810 2.521790 17 C 3.682341 2.497316 3.763703 4.203153 4.668919 18 H 4.070775 2.780048 4.619429 4.855174 5.599266 19 H 4.580784 3.498973 4.244589 4.899632 4.981030 6 7 8 9 10 6 H 0.000000 7 O 3.663813 0.000000 8 S 2.517043 1.682961 0.000000 9 O 2.947624 2.713765 1.451985 0.000000 10 H 4.314021 3.157940 3.966787 4.358617 0.000000 11 H 2.447934 3.846818 3.470514 3.507977 2.596342 12 C 3.468409 2.350948 3.037447 4.360887 3.384126 13 C 2.195456 2.850850 2.630030 3.864061 3.927392 14 C 4.664329 3.323188 4.188643 5.576100 4.349787 15 H 4.987866 4.210518 4.817794 6.240378 5.301138 16 H 5.592208 3.638707 4.823955 6.164472 4.510854 17 C 2.685372 4.007510 3.548194 4.748213 5.222220 18 H 2.516875 4.711909 3.891461 4.876319 5.881661 19 H 3.765775 4.580077 4.370046 5.668400 5.868601 11 12 13 14 15 11 H 0.000000 12 C 3.901944 0.000000 13 C 3.389792 1.485142 0.000000 14 C 5.161283 1.333860 2.504389 0.000000 15 H 5.808539 2.131602 2.806775 1.081887 0.000000 16 H 5.803342 2.130693 3.498408 1.081241 1.803642 17 C 4.408041 2.492004 1.336989 3.002922 2.797128 18 H 4.600079 3.490838 2.135056 4.082436 3.826905 19 H 5.359119 2.780646 2.132104 2.779633 2.202760 16 17 18 19 16 H 0.000000 17 C 4.081402 0.000000 18 H 5.160623 1.079556 0.000000 19 H 3.811705 1.081065 1.800093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121353 0.9882785 0.8756329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8496971239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000432 0.000005 0.000633 Rot= 1.000000 0.000041 -0.000080 0.000009 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) = -0.312571954370E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001125499 0.000995731 -0.000564606 2 6 0.001605782 0.000449890 -0.002672442 3 6 0.001619149 -0.000009922 -0.001820549 4 6 -0.001811483 0.000917071 0.000234284 5 1 0.000099873 -0.000016045 -0.000084051 6 1 0.000126834 0.000052080 -0.000166528 7 8 0.003665205 -0.003049562 -0.000450992 8 16 -0.003309902 0.007088760 0.000943827 9 8 -0.001925539 -0.005443169 0.001482279 10 1 -0.000504490 0.000222253 0.000165631 11 1 -0.000397911 0.000196832 0.000012831 12 6 0.001193242 0.000005713 -0.001423110 13 6 0.000895849 0.000298446 -0.001698996 14 6 -0.000178426 -0.001327374 0.002211780 15 1 -0.000100560 -0.000212765 0.000372341 16 1 -0.000014438 -0.000143412 0.000252879 17 6 0.000131824 -0.000005577 0.002447662 18 1 0.000091871 -0.000036271 0.000198610 19 1 -0.000061380 0.000017320 0.000559147 ------------------------------------------------------------------- Cartesian Forces: Max 0.007088760 RMS 0.001697979 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 = 0.000000950 at pt 33 Maximum DWI gradient std dev = 0.009986494 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 = 0.30120 NET REACTION COORDINATE UP TO THIS POINT = 3.93494 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510050 -0.399310 1.742740 2 6 0 0.309561 0.814168 0.902120 3 6 0 -0.531614 -1.458852 -0.144952 4 6 0 0.077719 -1.561722 1.226297 5 1 0 -0.852296 -2.423102 -0.585732 6 1 0 0.673760 1.740801 1.379463 7 8 0 0.502794 -0.996384 -1.056167 8 16 0 1.276935 0.461812 -0.689223 9 8 0 2.680125 0.409540 -0.315808 10 1 0 0.175229 -2.533116 1.688583 11 1 0 1.021167 -0.292371 2.693346 12 6 0 -1.595727 -0.361401 -0.189744 13 6 0 -1.084284 0.926342 0.344624 14 6 0 -2.790181 -0.540468 -0.755297 15 1 0 -3.535839 0.239118 -0.836904 16 1 0 -3.115018 -1.481399 -1.177669 17 6 0 -1.727853 2.093136 0.240458 18 1 0 -1.333072 3.030534 0.602628 19 1 0 -2.707076 2.194521 -0.205993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489754 0.000000 3 C 2.402306 2.640181 0.000000 4 C 1.343437 2.409086 1.504059 0.000000 5 H 3.372462 3.747470 1.107656 2.211414 0.000000 6 H 2.176889 1.104149 3.743601 3.359372 4.850662 7 O 2.861893 2.674009 1.454025 2.389548 2.023142 8 S 2.691484 1.895346 2.693702 3.033484 3.587069 9 O 3.098561 2.695671 3.719589 3.610606 4.535936 10 H 2.160594 3.441057 2.239536 1.080195 2.498082 11 H 1.084587 2.222454 3.439148 2.157215 4.336153 12 C 2.858361 2.490834 1.529294 2.499273 2.227130 13 C 2.500797 1.505387 2.496854 2.884105 3.483985 14 C 4.141454 3.767024 2.513379 3.632427 2.707113 15 H 4.840597 4.259342 3.519555 4.534052 3.788391 16 H 4.779207 4.617671 2.782263 3.997383 2.521329 17 C 3.671152 2.494918 3.767777 4.194038 4.673927 18 H 4.057190 2.774927 4.621233 4.844389 5.602275 19 H 4.568963 3.497626 4.252469 4.890388 4.990676 6 7 8 9 10 6 H 0.000000 7 O 3.667929 0.000000 8 S 2.505812 1.691236 0.000000 9 O 2.944775 2.695463 1.452967 0.000000 10 H 4.313983 3.162672 3.979612 4.353310 0.000000 11 H 2.445561 3.850090 3.475051 3.507111 2.597325 12 C 3.468751 2.357474 3.029744 4.346626 3.373535 13 C 2.196578 2.859704 2.619157 3.856686 3.919241 14 C 4.664791 3.337973 4.189316 5.569552 4.328608 15 H 4.988794 4.229078 4.820187 6.240096 5.275925 16 H 5.592525 3.652200 4.827411 6.156471 4.488566 17 C 2.681272 4.025190 3.543202 4.751232 5.207782 18 H 2.508837 4.726317 3.883213 4.880460 5.865873 19 H 3.761594 4.605207 4.371285 5.676280 5.852149 11 12 13 14 15 11 H 0.000000 12 C 3.894240 0.000000 13 C 3.381521 1.485060 0.000000 14 C 5.145976 1.333655 2.504285 0.000000 15 H 5.788908 2.131543 2.806850 1.081860 0.000000 16 H 5.788485 2.130407 3.498352 1.081327 1.803716 17 C 4.389125 2.495452 1.336578 3.009308 2.804800 18 H 4.577690 3.493145 2.134499 4.088909 3.836201 19 H 5.337658 2.787131 2.131879 2.790843 2.215513 16 17 18 19 16 H 0.000000 17 C 4.088106 0.000000 18 H 5.167429 1.079691 0.000000 19 H 3.823998 1.080960 1.800186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130406 0.9909126 0.8765518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9576161149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000444 0.000009 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 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) = -0.320892108875E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.25D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.42D-07 Max=9.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001120740 0.000871222 -0.000259143 2 6 0.000499868 0.000614990 -0.001256295 3 6 0.001279577 0.000187093 -0.001360254 4 6 -0.001361739 0.000824542 0.000032190 5 1 0.000110246 0.000006253 -0.000091091 6 1 0.000029731 0.000054200 -0.000075115 7 8 0.003140746 -0.001542758 -0.000154789 8 16 -0.001269401 0.004358507 -0.000451495 9 8 -0.001290344 -0.004630783 0.000886223 10 1 -0.000316142 0.000164301 0.000075822 11 1 -0.000262119 0.000123381 0.000014012 12 6 0.000855616 0.000074075 -0.001299962 13 6 0.000274731 0.000364131 -0.001093611 14 6 -0.000148852 -0.001160841 0.001887939 15 1 -0.000069880 -0.000181923 0.000304875 16 1 -0.000020607 -0.000125392 0.000239506 17 6 -0.000286541 0.000010279 0.002008018 18 1 0.000001483 -0.000043722 0.000247496 19 1 -0.000045634 0.000032446 0.000345673 ------------------------------------------------------------------- Cartesian Forces: Max 0.004630783 RMS 0.001190887 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 = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010281914 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 = 0.30163 NET REACTION COORDINATE UP TO THIS POINT = 4.23657 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502861 -0.393891 1.741516 2 6 0 0.311213 0.818256 0.895628 3 6 0 -0.524369 -1.456945 -0.152897 4 6 0 0.070382 -1.556404 1.225975 5 1 0 -0.844032 -2.421994 -0.593098 6 1 0 0.674374 1.744935 1.374518 7 8 0 0.516311 -1.001609 -1.056960 8 16 0 1.275168 0.470133 -0.690655 9 8 0 2.676302 0.388679 -0.312306 10 1 0 0.156522 -2.525818 1.694387 11 1 0 1.004306 -0.284301 2.696794 12 6 0 -1.590372 -0.360580 -0.197009 13 6 0 -1.083257 0.928220 0.338947 14 6 0 -2.791852 -0.547762 -0.744307 15 1 0 -3.543364 0.227168 -0.815937 16 1 0 -3.116970 -1.491226 -1.160915 17 6 0 -1.731290 2.093658 0.252341 18 1 0 -1.335901 3.028095 0.621907 19 1 0 -2.714007 2.197426 -0.185446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490489 0.000000 3 C 2.402933 2.640861 0.000000 4 C 1.343227 2.409594 1.504962 0.000000 5 H 3.373091 3.748349 1.107827 2.212335 0.000000 6 H 2.176851 1.104515 3.744599 3.359421 4.851841 7 O 2.863733 2.677046 1.451783 2.391326 2.020691 8 S 2.694151 1.888569 2.690938 3.038393 3.586771 9 O 3.091027 2.690221 3.698113 3.597288 4.513478 10 H 2.160390 3.441624 2.240214 1.080089 2.498894 11 H 1.084441 2.222658 3.439867 2.157260 4.336989 12 C 2.853176 2.489887 1.529812 2.492585 2.227855 13 C 2.496187 1.505501 2.498656 2.879420 3.485667 14 C 4.130149 3.766219 2.513536 3.618253 2.707326 15 H 4.826823 4.258709 3.519970 4.517709 3.788682 16 H 4.767749 4.616873 2.781880 3.982550 2.520911 17 C 3.660187 2.492446 3.771957 4.185324 4.679007 18 H 4.042840 2.769710 4.623256 4.833235 5.605501 19 H 4.558108 3.496110 4.260282 4.882230 5.000202 6 7 8 9 10 6 H 0.000000 7 O 3.671590 0.000000 8 S 2.500203 1.695897 0.000000 9 O 2.948308 2.674505 1.453602 0.000000 10 H 4.313910 3.165844 3.989425 4.344008 0.000000 11 H 2.444395 3.852706 3.480998 3.507586 2.597683 12 C 3.468712 2.364010 3.024085 4.333496 3.364115 13 C 2.197429 2.869045 2.613828 3.853508 3.912116 14 C 4.664826 3.353755 4.192808 5.564554 4.307301 15 H 4.989090 4.248405 4.826280 6.242113 5.250696 16 H 5.592445 3.667596 4.833110 6.149487 4.465297 17 C 2.677332 4.043100 3.544554 4.759480 5.194506 18 H 2.500825 4.742130 3.883771 4.892550 5.850085 19 H 3.757573 4.629072 4.376333 5.687098 5.838042 11 12 13 14 15 11 H 0.000000 12 C 3.887450 0.000000 13 C 3.374547 1.485066 0.000000 14 C 5.130439 1.333465 2.504248 0.000000 15 H 5.769071 2.131361 2.806663 1.081858 0.000000 16 H 5.772652 2.130253 3.498470 1.081383 1.803801 17 C 4.371902 2.499012 1.336298 3.015825 2.812227 18 H 4.555622 3.495497 2.133863 4.095496 3.845189 19 H 5.319034 2.793937 2.131951 2.802577 2.228737 16 17 18 19 16 H 0.000000 17 C 4.094973 0.000000 18 H 5.174449 1.079853 0.000000 19 H 3.836674 1.080814 1.800280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6143005 0.9922715 0.8768732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0274874455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000497 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -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) = -0.326950295574E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-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 -0.000979041 0.000757849 -0.000117616 2 6 0.000087999 0.000577978 -0.000746187 3 6 0.000924635 0.000317102 -0.001006906 4 6 -0.000866921 0.000703311 -0.000129431 5 1 0.000089461 0.000021077 -0.000076135 6 1 -0.000002074 0.000051027 -0.000051863 7 8 0.002234822 -0.000618514 -0.000147397 8 16 0.000079372 0.002410722 -0.000488591 9 8 -0.000657155 -0.003665665 0.000471981 10 1 -0.000184870 0.000113118 0.000021954 11 1 -0.000198925 0.000091364 0.000013071 12 6 0.000460178 0.000133764 -0.001002709 13 6 -0.000064507 0.000405683 -0.000692876 14 6 -0.000123477 -0.000954835 0.001517581 15 1 -0.000048950 -0.000161020 0.000240369 16 1 -0.000006771 -0.000100616 0.000194346 17 6 -0.000615328 -0.000046327 0.001564361 18 1 -0.000064655 -0.000048809 0.000217208 19 1 -0.000063793 0.000012792 0.000218840 ------------------------------------------------------------------- Cartesian Forces: Max 0.003665665 RMS 0.000832683 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 = 0.000000160 at pt 25 Maximum DWI gradient std dev = 0.012483442 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 = 0.30207 NET REACTION COORDINATE UP TO THIS POINT = 4.53864 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494760 -0.387361 1.740432 2 6 0 0.311277 0.823322 0.889624 3 6 0 -0.517567 -1.453765 -0.160895 4 6 0 0.064342 -1.550298 1.224434 5 1 0 -0.835652 -2.419549 -0.601013 6 1 0 0.673406 1.750336 1.369011 7 8 0 0.528441 -1.003865 -1.058514 8 16 0 1.276423 0.476178 -0.691983 9 8 0 2.674914 0.366448 -0.309370 10 1 0 0.142064 -2.518226 1.697178 11 1 0 0.986569 -0.275431 2.700307 12 6 0 -1.586061 -0.359191 -0.203957 13 6 0 -1.083905 0.930837 0.333863 14 6 0 -2.794193 -0.555879 -0.732582 15 1 0 -3.552248 0.213510 -0.794108 16 1 0 -3.118547 -1.502288 -1.143180 17 6 0 -1.738441 2.093623 0.264830 18 1 0 -1.344910 3.025474 0.643140 19 1 0 -2.724054 2.198091 -0.165995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491072 0.000000 3 C 2.403553 2.641155 0.000000 4 C 1.343107 2.409803 1.505680 0.000000 5 H 3.373744 3.748821 1.107980 2.213107 0.000000 6 H 2.177066 1.104673 3.745035 3.359471 4.852441 7 O 2.866236 2.679742 1.449918 2.392871 2.018469 8 S 2.696913 1.885072 2.687961 3.041119 3.585300 9 O 3.085934 2.689442 3.677928 3.583512 4.491204 10 H 2.160289 3.441907 2.240675 1.080005 2.499470 11 H 1.084327 2.223028 3.440549 2.157311 4.337793 12 C 2.848027 2.488805 1.530237 2.486537 2.228416 13 C 2.491639 1.505643 2.500370 2.875347 3.487221 14 C 4.118423 3.765328 2.513175 3.604164 2.706743 15 H 4.812818 4.258363 3.519950 4.501694 3.788162 16 H 4.755446 4.615675 2.780708 3.967201 2.519310 17 C 3.649640 2.491059 3.775677 4.177203 4.683314 18 H 4.029378 2.766439 4.625425 4.823027 5.608524 19 H 4.547503 3.495361 4.266692 4.874306 5.007784 6 7 8 9 10 6 H 0.000000 7 O 3.674168 0.000000 8 S 2.496959 1.698338 0.000000 9 O 2.956035 2.654491 1.454032 0.000000 10 H 4.314005 3.168030 3.995162 4.331617 0.000000 11 H 2.444208 3.856065 3.486627 3.510082 2.597996 12 C 3.468360 2.370019 3.021560 4.323606 3.355914 13 C 2.198010 2.877750 2.613470 3.854997 3.906105 14 C 4.664714 3.368504 4.199608 5.562457 4.286740 15 H 4.989696 4.266607 4.836888 6.247872 5.226550 16 H 5.591920 3.681863 4.840834 6.144234 4.441998 17 C 2.674709 4.060102 3.552608 4.773944 5.182380 18 H 2.495289 4.758219 3.892667 4.912910 5.835640 19 H 3.754925 4.650574 4.386965 5.703010 5.824919 11 12 13 14 15 11 H 0.000000 12 C 3.880746 0.000000 13 C 3.367789 1.485121 0.000000 14 C 5.114444 1.333309 2.504539 0.000000 15 H 5.748988 2.131233 2.807062 1.081846 0.000000 16 H 5.755828 2.130100 3.498789 1.081428 1.803860 17 C 4.355416 2.501855 1.336134 3.021474 2.818878 18 H 4.534723 3.497383 2.133374 4.101113 3.852943 19 H 5.301200 2.799314 2.132107 2.812524 2.240311 16 17 18 19 16 H 0.000000 17 C 4.100947 0.000000 18 H 5.180479 1.079969 0.000000 19 H 3.847508 1.080720 1.800361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168594 0.9922148 0.8763538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0617977972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000585 -0.000002 0.000754 Rot= 1.000000 -0.000031 -0.000117 -0.000098 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) = -0.331322243482E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-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 -0.000737639 0.000652462 -0.000108161 2 6 -0.000032611 0.000500539 -0.000556510 3 6 0.000582722 0.000328758 -0.000707929 4 6 -0.000475951 0.000585254 -0.000207634 5 1 0.000060644 0.000023731 -0.000054468 6 1 -0.000011060 0.000047219 -0.000047161 7 8 0.001294676 -0.000078709 -0.000257105 8 16 0.000890415 0.001161162 -0.000197125 9 8 -0.000188954 -0.002727268 0.000322306 10 1 -0.000098015 0.000077610 -0.000002874 11 1 -0.000149214 0.000073551 -0.000000995 12 6 0.000131749 0.000127447 -0.000673148 13 6 -0.000208333 0.000389007 -0.000461184 14 6 -0.000104575 -0.000725934 0.001155548 15 1 -0.000027531 -0.000135139 0.000176907 16 1 0.000002389 -0.000074077 0.000146215 17 6 -0.000760468 -0.000157872 0.001162022 18 1 -0.000093038 -0.000048348 0.000154215 19 1 -0.000075209 -0.000019394 0.000157081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727268 RMS 0.000585325 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017199260 at pt 36 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 = 0.30188 NET REACTION COORDINATE UP TO THIS POINT = 4.84051 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487023 -0.379675 1.738661 2 6 0 0.310625 0.829286 0.882983 3 6 0 -0.511938 -1.449775 -0.168484 4 6 0 0.060134 -1.543439 1.221754 5 1 0 -0.828147 -2.416382 -0.608442 6 1 0 0.671441 1.757130 1.361890 7 8 0 0.537162 -1.002995 -1.061624 8 16 0 1.280898 0.479919 -0.692668 9 8 0 2.676186 0.343904 -0.305581 10 1 0 0.132189 -2.510173 1.697697 11 1 0 0.969735 -0.265282 2.702728 12 6 0 -1.583449 -0.357698 -0.209721 13 6 0 -1.085819 0.933741 0.329116 14 6 0 -2.797376 -0.564282 -0.720693 15 1 0 -3.561975 0.199241 -0.772931 16 1 0 -3.120159 -1.513800 -1.125410 17 6 0 -1.749112 2.092356 0.277386 18 1 0 -1.359234 3.022702 0.663227 19 1 0 -2.738145 2.194847 -0.145943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491606 0.000000 3 C 2.404213 2.641270 0.000000 4 C 1.343046 2.409841 1.506254 0.000000 5 H 3.374425 3.749068 1.108098 2.213751 0.000000 6 H 2.177591 1.104733 3.745219 3.359626 4.852749 7 O 2.869258 2.681430 1.448421 2.394463 2.016707 8 S 2.698241 1.883126 2.685656 3.041258 3.583814 9 O 3.081384 2.691497 3.660630 3.569109 4.471158 10 H 2.160233 3.442032 2.240977 1.079948 2.499864 11 H 1.084214 2.223505 3.441255 2.157392 4.338601 12 C 2.843155 2.488061 1.530512 2.481223 2.228820 13 C 2.487109 1.505901 2.501618 2.871660 3.488371 14 C 4.107284 3.764768 2.512421 3.591269 2.705686 15 H 4.799752 4.258642 3.519564 4.487246 3.787130 16 H 4.743512 4.614539 2.778961 3.952762 2.516988 17 C 3.639582 2.490905 3.778371 4.169437 4.686319 18 H 4.017635 2.765465 4.627386 4.814167 5.610956 19 H 4.536696 3.495490 4.270805 4.865773 5.012528 6 7 8 9 10 6 H 0.000000 7 O 3.675559 0.000000 8 S 2.494778 1.699501 0.000000 9 O 2.965918 2.638401 1.454360 0.000000 10 H 4.314328 3.170086 3.996752 4.316340 0.000000 11 H 2.444785 3.860270 3.490109 3.511837 2.598288 12 C 3.467995 2.374687 3.023132 4.318093 3.348852 13 C 2.198307 2.884297 2.617508 3.860496 3.900910 14 C 4.664632 3.380510 4.209924 5.563901 4.268191 15 H 4.990620 4.281546 4.851664 6.257315 5.204976 16 H 5.591232 3.693371 4.850926 6.141726 4.420460 17 C 2.673499 4.074456 3.566780 4.793766 5.171059 18 H 2.492678 4.772595 3.908260 4.939551 5.822987 19 H 3.753723 4.668223 4.403703 5.724199 5.811630 11 12 13 14 15 11 H 0.000000 12 C 3.874229 0.000000 13 C 3.361100 1.485192 0.000000 14 C 5.099052 1.333187 2.505114 0.000000 15 H 5.729954 2.131185 2.808085 1.081807 0.000000 16 H 5.739396 2.129914 3.499234 1.081466 1.803871 17 C 4.339685 2.503494 1.336047 3.025351 2.823743 18 H 4.516027 3.498487 2.133107 4.104868 3.858309 19 H 5.283516 2.802299 2.132194 2.818979 2.248167 16 17 18 19 16 H 0.000000 17 C 4.105115 0.000000 18 H 5.184585 1.080009 0.000000 19 H 3.854783 1.080694 1.800415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212827 0.9907776 0.8749567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0679917324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000656 -0.000008 0.000693 Rot= 1.000000 -0.000020 -0.000125 -0.000139 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) = -0.334461224310E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-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 -0.000454362 0.000539987 -0.000147465 2 6 -0.000053256 0.000412504 -0.000464301 3 6 0.000319178 0.000277440 -0.000462776 4 6 -0.000203859 0.000473206 -0.000210937 5 1 0.000038291 0.000019558 -0.000035023 6 1 -0.000012919 0.000041125 -0.000045768 7 8 0.000576735 0.000215602 -0.000349596 8 16 0.001215219 0.000447831 -0.000024679 9 8 0.000031492 -0.001943959 0.000383401 10 1 -0.000043560 0.000053800 -0.000009689 11 1 -0.000096487 0.000059046 -0.000015557 12 6 -0.000074305 0.000077373 -0.000402836 13 6 -0.000255311 0.000328970 -0.000315138 14 6 -0.000100768 -0.000511922 0.000836054 15 1 -0.000012314 -0.000102206 0.000121681 16 1 0.000002888 -0.000049165 0.000105330 17 6 -0.000721405 -0.000254927 0.000819249 18 1 -0.000090167 -0.000041966 0.000097883 19 1 -0.000065089 -0.000042296 0.000120170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943959 RMS 0.000429108 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022964902 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 = 0.30169 NET REACTION COORDINATE UP TO THIS POINT = 5.14220 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481234 -0.371145 1.735635 2 6 0 0.309709 0.835853 0.875339 3 6 0 -0.507777 -1.445492 -0.175161 4 6 0 0.058246 -1.536087 1.218226 5 1 0 -0.821770 -2.413119 -0.614636 6 1 0 0.668825 1.765087 1.352871 7 8 0 0.541599 -0.999164 -1.066563 8 16 0 1.287916 0.481657 -0.692987 9 8 0 2.679101 0.321986 -0.299032 10 1 0 0.127245 -2.501766 1.696689 11 1 0 0.956784 -0.254091 2.702808 12 6 0 -1.582749 -0.356609 -0.213844 13 6 0 -1.088642 0.936362 0.324722 14 6 0 -2.801424 -0.572346 -0.709264 15 1 0 -3.571804 0.185766 -0.753650 16 1 0 -3.122457 -1.524796 -1.108499 17 6 0 -1.761934 2.089747 0.289224 18 1 0 -1.376528 3.019722 0.680375 19 1 0 -2.754999 2.187995 -0.125641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492103 0.000000 3 C 2.404892 2.641281 0.000000 4 C 1.343027 2.409752 1.506691 0.000000 5 H 3.375093 3.749144 1.108165 2.214271 0.000000 6 H 2.178344 1.104752 3.745276 3.359864 4.852871 7 O 2.872345 2.681798 1.447410 2.396284 2.015510 8 S 2.697445 1.882017 2.684504 3.039098 3.582826 9 O 3.074234 2.693923 3.646301 3.552941 4.453819 10 H 2.160179 3.442036 2.241158 1.079919 2.500142 11 H 1.084100 2.224034 3.441959 2.157515 4.339365 12 C 2.839138 2.487907 1.530597 2.476864 2.229115 13 C 2.482893 1.506209 2.502102 2.868223 3.488930 14 C 4.098031 3.764723 2.511667 3.580744 2.704890 15 H 4.788926 4.259385 3.519079 4.475527 3.786319 16 H 4.733561 4.613896 2.777402 3.940894 2.515189 17 C 3.630413 2.491483 3.779746 4.162064 4.687928 18 H 4.007846 2.765988 4.628694 4.806584 5.612536 19 H 4.526229 3.496096 4.272551 4.856863 5.014653 6 7 8 9 10 6 H 0.000000 7 O 3.675722 0.000000 8 S 2.493191 1.699817 0.000000 9 O 2.975320 2.627443 1.454679 0.000000 10 H 4.314806 3.172549 3.994812 4.297493 0.000000 11 H 2.445880 3.864670 3.490329 3.508459 2.598549 12 C 3.467820 2.377575 3.028693 4.316377 3.343039 13 C 2.198309 2.887840 2.624979 3.868127 3.896331 14 C 4.664614 3.389047 4.223019 5.568148 4.253043 15 H 4.991455 4.292093 4.869097 6.268895 5.187480 16 H 5.590661 3.701804 4.863116 6.141980 4.402739 17 C 2.673077 4.084825 3.585007 4.815996 5.160615 18 H 2.491953 4.783560 3.927742 4.968414 5.812147 19 H 3.753321 4.680906 4.424775 5.748173 5.798455 11 12 13 14 15 11 H 0.000000 12 C 3.868668 0.000000 13 C 3.355032 1.485250 0.000000 14 C 5.086025 1.333099 2.505783 0.000000 15 H 5.713903 2.131174 2.809337 1.081752 0.000000 16 H 5.725466 2.129734 3.499689 1.081486 1.803844 17 C 4.325551 2.503966 1.335994 3.027252 2.826369 18 H 4.500270 3.498823 2.133016 4.106625 3.860955 19 H 5.266996 2.803028 2.132173 2.821747 2.251775 16 17 18 19 16 H 0.000000 17 C 4.107259 0.000000 18 H 5.186615 1.079995 0.000000 19 H 3.858219 1.080714 1.800448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275082 0.9883861 0.8729645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0631087172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000650 -0.000003 0.000584 Rot= 1.000000 -0.000001 -0.000135 -0.000164 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) = -0.336744159656E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.66D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-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 -0.000211304 0.000422951 -0.000177094 2 6 -0.000048255 0.000325455 -0.000390101 3 6 0.000159589 0.000212014 -0.000290931 4 6 -0.000025943 0.000364908 -0.000184789 5 1 0.000024204 0.000014422 -0.000020869 6 1 -0.000012214 0.000032731 -0.000042607 7 8 0.000158327 0.000329440 -0.000376877 8 16 0.001162596 0.000098625 0.000013638 9 8 0.000043320 -0.001361438 0.000497927 10 1 -0.000010374 0.000037087 -0.000009896 11 1 -0.000049105 0.000045778 -0.000020482 12 6 -0.000153740 0.000027597 -0.000215459 13 6 -0.000248878 0.000256704 -0.000212408 14 6 -0.000098023 -0.000346171 0.000583786 15 1 -0.000005995 -0.000070348 0.000080457 16 1 0.000000488 -0.000030683 0.000073342 17 6 -0.000572973 -0.000278234 0.000543254 18 1 -0.000071563 -0.000032652 0.000057901 19 1 -0.000040157 -0.000048185 0.000091208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361438 RMS 0.000325632 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027844318 at pt 48 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 = 0.30189 NET REACTION COORDINATE UP TO THIS POINT = 5.44410 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478201 -0.362289 1.731302 2 6 0 0.308668 0.842674 0.866971 3 6 0 -0.504787 -1.441269 -0.180853 4 6 0 0.058968 -1.528652 1.214015 5 1 0 -0.816359 -2.410088 -0.619470 6 1 0 0.665840 1.773716 1.342450 7 8 0 0.542307 -0.993119 -1.073151 8 16 0 1.296132 0.482000 -0.693297 9 8 0 2.682045 0.301032 -0.288726 10 1 0 0.127409 -2.493406 1.694403 11 1 0 0.949251 -0.242497 2.700228 12 6 0 -1.583547 -0.356107 -0.216337 13 6 0 -1.092020 0.938491 0.320775 14 6 0 -2.806035 -0.579807 -0.698519 15 1 0 -3.581241 0.173652 -0.736442 16 1 0 -3.125464 -1.534842 -1.092842 17 6 0 -1.775147 2.086385 0.299575 18 1 0 -1.394110 3.016779 0.693890 19 1 0 -2.772391 2.179280 -0.106474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492563 0.000000 3 C 2.405576 2.641219 0.000000 4 C 1.343035 2.409559 1.507020 0.000000 5 H 3.375721 3.749087 1.108185 2.214677 0.000000 6 H 2.179205 1.104758 3.745256 3.360122 4.852861 7 O 2.875241 2.681194 1.446873 2.398236 2.014845 8 S 2.694534 1.881384 2.684189 3.034985 3.582212 9 O 3.062260 2.694796 3.633613 3.533624 4.438287 10 H 2.160110 3.441937 2.241260 1.079911 2.500329 11 H 1.084000 2.224584 3.442659 2.157690 4.340072 12 C 2.836219 2.488195 1.530543 2.473585 2.229335 13 C 2.479356 1.506466 2.501946 2.865213 3.488988 14 C 4.091155 3.765048 2.511143 3.573001 2.704624 15 H 4.780801 4.260272 3.518695 4.466905 3.786023 16 H 4.726211 4.613753 2.776406 3.932205 2.514380 17 C 3.622626 2.492196 3.780075 4.155558 4.688516 18 H 3.999984 2.766973 4.629283 4.800302 5.613341 19 H 4.517005 3.496718 4.272696 4.848612 5.015130 6 7 8 9 10 6 H 0.000000 7 O 3.675019 0.000000 8 S 2.492000 1.699564 0.000000 9 O 2.982384 2.620806 1.455053 0.000000 10 H 4.315334 3.175272 3.989995 4.274090 0.000000 11 H 2.447244 3.868776 3.487296 3.497405 2.598788 12 C 3.467810 2.378902 3.036852 4.316520 3.338614 13 C 2.198065 2.888802 2.634388 3.875746 3.892528 14 C 4.664605 3.394492 4.237362 5.573403 4.241819 15 H 4.991963 4.298648 4.887301 6.280559 5.174580 16 H 5.590276 3.707613 4.876249 6.143630 4.389619 17 C 2.672782 4.091249 3.604525 4.837368 5.151673 18 H 2.491832 4.790765 3.948011 4.995583 5.803290 19 H 3.753038 4.688903 4.447247 5.771646 5.786707 11 12 13 14 15 11 H 0.000000 12 C 3.864495 0.000000 13 C 3.350122 1.485285 0.000000 14 C 5.076163 1.333048 2.506399 0.000000 15 H 5.701687 2.131181 2.810499 1.081703 0.000000 16 H 5.714966 2.129597 3.500084 1.081489 1.803803 17 C 4.313834 2.503725 1.335953 3.027788 2.827341 18 H 4.487718 3.498679 2.133015 4.107038 3.861705 19 H 5.252923 2.802428 2.132075 2.822092 2.252474 16 17 18 19 16 H 0.000000 17 C 4.107976 0.000000 18 H 5.187220 1.079957 0.000000 19 H 3.859052 1.080742 1.800458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6349119 0.9857345 0.8708172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0660453085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000565 0.000011 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 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) = -0.338418799050E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-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 -0.000059679 0.000307808 -0.000172119 2 6 -0.000039735 0.000244412 -0.000304899 3 6 0.000081411 0.000153726 -0.000186007 4 6 0.000072799 0.000264049 -0.000155631 5 1 0.000015887 0.000010751 -0.000012221 6 1 -0.000010671 0.000023409 -0.000035662 7 8 -0.000026891 0.000329754 -0.000342271 8 16 0.000930901 -0.000040752 0.000020315 9 8 -0.000043427 -0.000942199 0.000524016 10 1 0.000007864 0.000024845 -0.000009548 11 1 -0.000017812 0.000033169 -0.000018135 12 6 -0.000152959 -0.000002367 -0.000101953 13 6 -0.000207833 0.000187290 -0.000138179 14 6 -0.000080520 -0.000231921 0.000404660 15 1 -0.000003133 -0.000046698 0.000053094 16 1 -0.000000553 -0.000018981 0.000050326 17 6 -0.000399521 -0.000232610 0.000328324 18 1 -0.000049922 -0.000022370 0.000031154 19 1 -0.000016208 -0.000041314 0.000064736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942199 RMS 0.000244429 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 = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.032076845 at pt 72 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 = 0.30232 NET REACTION COORDINATE UP TO THIS POINT = 5.74642 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477565 -0.353619 1.726052 2 6 0 0.307472 0.849475 0.858503 3 6 0 -0.502422 -1.437218 -0.185906 4 6 0 0.062094 -1.521513 1.209122 5 1 0 -0.811537 -2.407285 -0.623461 6 1 0 0.662586 1.782498 1.331627 7 8 0 0.540482 -0.985582 -1.081018 8 16 0 1.304458 0.481644 -0.693595 9 8 0 2.683961 0.280812 -0.275173 10 1 0 0.132171 -2.485553 1.690727 11 1 0 0.946382 -0.231229 2.695648 12 6 0 -1.585203 -0.356112 -0.217477 13 6 0 -1.095633 0.940237 0.317238 14 6 0 -2.810881 -0.586864 -0.688039 15 1 0 -3.590240 0.162508 -0.720352 16 1 0 -3.128861 -1.544195 -1.077925 17 6 0 -1.787519 2.082995 0.307786 18 1 0 -1.410297 3.014285 0.703531 19 1 0 -2.788633 2.170353 -0.089927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492986 0.000000 3 C 2.406271 2.641152 0.000000 4 C 1.343060 2.409301 1.507278 0.000000 5 H 3.376321 3.748985 1.108168 2.214991 0.000000 6 H 2.180092 1.104755 3.745226 3.360370 4.852803 7 O 2.878016 2.680200 1.446669 2.400171 2.014585 8 S 2.690001 1.881034 2.684137 3.029263 3.581656 9 O 3.045585 2.693752 3.621137 3.510797 4.423310 10 H 2.160021 3.441764 2.241308 1.079920 2.500435 11 H 1.083922 2.225135 3.443370 2.157906 4.340736 12 C 2.834135 2.488653 1.530425 2.471221 2.229505 13 C 2.476645 1.506622 2.501469 2.862866 3.488772 14 C 4.086087 3.765500 2.510821 3.567460 2.704714 15 H 4.774757 4.261087 3.518433 4.460755 3.786081 16 H 4.720812 4.613870 2.775847 3.925977 2.514250 17 C 3.616513 2.492759 3.779829 4.150416 4.688537 18 H 3.994039 2.767879 4.629386 4.795521 5.613631 19 H 4.509574 3.497157 4.272065 4.841905 5.014812 6 7 8 9 10 6 H 0.000000 7 O 3.673967 0.000000 8 S 2.491133 1.698973 0.000000 9 O 2.987109 2.616800 1.455486 0.000000 10 H 4.315849 3.177924 3.982901 4.246077 0.000000 11 H 2.448712 3.872598 3.481863 3.479532 2.598997 12 C 3.467843 2.379175 3.046090 4.316800 3.335436 13 C 2.197663 2.888040 2.644339 3.882155 3.889732 14 C 4.664537 3.397799 4.251794 5.578226 4.233804 15 H 4.992145 4.302447 4.905163 6.291087 5.165449 16 H 5.589982 3.711622 4.889381 6.145239 4.380173 17 C 2.672370 4.094451 3.623176 4.856113 5.144839 18 H 2.491717 4.794695 3.966879 5.019232 5.796722 19 H 3.752621 4.693101 4.468730 5.792579 5.777481 11 12 13 14 15 11 H 0.000000 12 C 3.861453 0.000000 13 C 3.346490 1.485302 0.000000 14 C 5.068810 1.333027 2.506929 0.000000 15 H 5.692541 2.131202 2.811497 1.081667 0.000000 16 H 5.707131 2.129505 3.500414 1.081483 1.803764 17 C 4.304850 2.503213 1.335923 3.027720 2.827568 18 H 4.478374 3.498347 2.133052 4.106870 3.861635 19 H 5.241885 2.801346 2.131951 2.821432 2.251988 16 17 18 19 16 H 0.000000 17 C 4.108029 0.000000 18 H 5.187176 1.079913 0.000000 19 H 3.858726 1.080758 1.800446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6428167 0.9833400 0.8688186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0865984218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000449 0.000020 0.000333 Rot= 1.000000 0.000038 -0.000149 -0.000172 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) = -0.339612090544E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003931 0.000197603 -0.000135053 2 6 -0.000029596 0.000165756 -0.000208533 3 6 0.000046079 0.000106447 -0.000122855 4 6 0.000100480 0.000172587 -0.000123417 5 1 0.000010985 0.000008437 -0.000007845 6 1 -0.000008674 0.000014288 -0.000025610 7 8 -0.000076353 0.000274858 -0.000263691 8 16 0.000674280 -0.000069692 0.000043487 9 8 -0.000133979 -0.000618667 0.000424638 10 1 0.000013844 0.000016097 -0.000009470 11 1 -0.000003498 0.000021147 -0.000013537 12 6 -0.000125769 -0.000017076 -0.000042791 13 6 -0.000149458 0.000124037 -0.000086410 14 6 -0.000049110 -0.000152069 0.000284745 15 1 0.000000575 -0.000031542 0.000036001 16 1 0.000000181 -0.000011073 0.000034802 17 6 -0.000242783 -0.000158705 0.000162543 18 1 -0.000030869 -0.000013226 0.000013035 19 1 -0.000000266 -0.000029207 0.000039959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674280 RMS 0.000172503 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038794343 at pt 96 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 = 0.30270 NET REACTION COORDINATE UP TO THIS POINT = 6.04912 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478309 -0.345701 1.720391 2 6 0 0.306046 0.855953 0.850611 3 6 0 -0.500229 -1.433301 -0.190916 4 6 0 0.066931 -1.515065 1.203424 5 1 0 -0.806818 -2.404495 -0.627653 6 1 0 0.658935 1.790869 1.321617 7 8 0 0.537209 -0.976754 -1.089842 8 16 0 1.312456 0.481299 -0.693546 9 8 0 2.684669 0.261006 -0.259653 10 1 0 0.140231 -2.478710 1.685380 11 1 0 0.946181 -0.221132 2.690097 12 6 0 -1.587293 -0.356562 -0.217521 13 6 0 -1.099187 0.941722 0.313856 14 6 0 -2.816035 -0.594037 -0.676605 15 1 0 -3.599298 0.151441 -0.703258 16 1 0 -3.132738 -1.553545 -1.062128 17 6 0 -1.798281 2.080101 0.312889 18 1 0 -1.424213 3.012649 0.708549 19 1 0 -2.802603 2.162230 -0.077802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493373 0.000000 3 C 2.406971 2.641125 0.000000 4 C 1.343094 2.409020 1.507494 0.000000 5 H 3.376906 3.748900 1.108130 2.215257 0.000000 6 H 2.180958 1.104738 3.745223 3.360601 4.852748 7 O 2.880817 2.679106 1.446645 2.402084 2.014564 8 S 2.684552 1.880863 2.684056 3.022465 3.580987 9 O 3.026003 2.691560 3.608182 3.485337 4.408038 10 H 2.159920 3.441556 2.241329 1.079938 2.500506 11 H 1.083859 2.225666 3.444081 2.158134 4.341376 12 C 2.832373 2.489143 1.530289 2.469346 2.229659 13 C 2.474731 1.506699 2.500856 2.861287 3.488421 14 C 4.081662 3.765932 2.510621 3.562905 2.705015 15 H 4.769497 4.261755 3.518257 4.455772 3.786353 16 H 4.716033 4.614053 2.775531 3.920725 2.514516 17 C 3.612262 2.493166 3.779253 4.146961 4.688199 18 H 3.990229 2.768631 4.629174 4.792557 5.613560 19 H 4.504176 3.497430 4.271015 4.837175 5.014028 6 7 8 9 10 6 H 0.000000 7 O 3.672832 0.000000 8 S 2.490571 1.698228 0.000000 9 O 2.990735 2.613971 1.455940 0.000000 10 H 4.316328 3.180459 3.974299 4.214660 0.000000 11 H 2.450183 3.876359 3.475141 3.457720 2.599168 12 C 3.467845 2.378884 3.055675 4.316575 3.332999 13 C 2.197186 2.885950 2.653840 3.887139 3.888006 14 C 4.664341 3.400218 4.266271 5.582355 4.227348 15 H 4.992033 4.304992 4.922827 6.300558 5.158232 16 H 5.589645 3.715100 4.902672 6.146445 4.372306 17 C 2.671909 4.094696 3.639473 4.871730 5.140459 18 H 2.491607 4.795490 3.982833 5.039035 5.792815 19 H 3.752137 4.693804 4.487581 5.810153 5.771257 11 12 13 14 15 11 H 0.000000 12 C 3.858896 0.000000 13 C 3.343991 1.485311 0.000000 14 C 5.062411 1.333026 2.507416 0.000000 15 H 5.684632 2.131237 2.812405 1.081641 0.000000 16 H 5.700184 2.129444 3.500717 1.081474 1.803730 17 C 4.298704 2.502634 1.335904 3.027529 2.827710 18 H 4.472431 3.497968 2.133111 4.106580 3.861438 19 H 5.234029 2.800145 2.131822 2.820594 2.251487 16 17 18 19 16 H 0.000000 17 C 4.107898 0.000000 18 H 5.186953 1.079870 0.000000 19 H 3.858092 1.080763 1.800422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508401 0.9813904 0.8670404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1246020256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000348 0.000007 0.000235 Rot= 1.000000 0.000057 -0.000151 -0.000166 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) = -0.340377870803E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010721 0.000093689 -0.000081211 2 6 -0.000016196 0.000087951 -0.000111952 3 6 0.000024845 0.000067309 -0.000081519 4 6 0.000075116 0.000090127 -0.000084760 5 1 0.000007420 0.000006869 -0.000005992 6 1 -0.000006039 0.000006017 -0.000014252 7 8 -0.000057959 0.000193905 -0.000158864 8 16 0.000445111 -0.000051332 0.000076257 9 8 -0.000186355 -0.000336349 0.000242498 10 1 0.000010951 0.000009685 -0.000008698 11 1 0.000000008 0.000009937 -0.000008106 12 6 -0.000104483 -0.000025360 -0.000020499 13 6 -0.000086742 0.000065858 -0.000051788 14 6 -0.000006821 -0.000087421 0.000203486 15 1 0.000007060 -0.000022191 0.000025224 16 1 0.000002193 -0.000004157 0.000024436 17 6 -0.000111667 -0.000082227 0.000037203 18 1 -0.000015290 -0.000006168 0.000000626 19 1 0.000008127 -0.000016142 0.000017910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445111 RMS 0.000106624 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056286591 at pt 145 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 = 0.30263 NET REACTION COORDINATE UP TO THIS POINT = 6.35176 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479043 -0.340141 1.714882 2 6 0 0.304247 0.861155 0.844549 3 6 0 -0.498010 -1.429579 -0.196899 4 6 0 0.072342 -1.510515 1.196392 5 1 0 -0.801831 -2.401342 -0.634174 6 1 0 0.654530 1.797376 1.314821 7 8 0 0.533425 -0.966315 -1.099344 8 16 0 1.319871 0.481911 -0.692390 9 8 0 2.684531 0.242645 -0.243678 10 1 0 0.149613 -2.474382 1.677318 11 1 0 0.946153 -0.214539 2.684769 12 6 0 -1.589745 -0.357610 -0.216367 13 6 0 -1.102122 0.942897 0.310045 14 6 0 -2.822392 -0.602118 -0.661131 15 1 0 -3.609723 0.139279 -0.680282 16 1 0 -3.138457 -1.563890 -1.041474 17 6 0 -1.805561 2.078575 0.311604 18 1 0 -1.433561 3.012814 0.705112 19 1 0 -2.811690 2.156546 -0.075254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493702 0.000000 3 C 2.407574 2.641153 0.000000 4 C 1.343135 2.408815 1.507684 0.000000 5 H 3.377463 3.748855 1.108080 2.215564 0.000000 6 H 2.181702 1.104701 3.745248 3.360820 4.852711 7 O 2.883560 2.677851 1.446679 2.403988 2.014596 8 S 2.679127 1.880825 2.684026 3.015558 3.580245 9 O 3.006621 2.689339 3.595426 3.459899 4.392935 10 H 2.159842 3.441398 2.241365 1.079954 2.500715 11 H 1.083811 2.226110 3.444697 2.158325 4.341997 12 C 2.830179 2.489605 1.530158 2.467308 2.229846 13 C 2.473831 1.506735 2.500118 2.860805 3.487931 14 C 4.075971 3.766179 2.510569 3.557395 2.705661 15 H 4.762842 4.262086 3.518201 4.449868 3.786970 16 H 4.709710 4.614123 2.775484 3.914093 2.515361 17 C 3.610927 2.493478 3.778281 4.146195 4.687390 18 H 3.989987 2.769306 4.628578 4.792661 5.613007 19 H 4.501883 3.497590 4.269450 4.835499 5.012611 6 7 8 9 10 6 H 0.000000 7 O 3.671627 0.000000 8 S 2.490387 1.697487 0.000000 9 O 2.994497 2.611705 1.456327 0.000000 10 H 4.316742 3.182991 3.965437 4.183093 0.000000 11 H 2.451448 3.880080 3.468416 3.436098 2.599293 12 C 3.467747 2.378659 3.065494 4.316304 3.330485 13 C 2.196710 2.882096 2.661472 3.890463 3.887682 14 C 4.663790 3.403847 4.281872 5.586957 4.219778 15 H 4.991350 4.308553 4.941501 6.310225 5.149962 16 H 5.589006 3.720640 4.917707 6.148759 4.362594 17 C 2.671622 4.090596 3.650433 4.882612 5.139776 18 H 2.491818 4.791509 3.992476 5.052991 5.793181 19 H 3.751798 4.689436 4.500561 5.822355 5.769429 11 12 13 14 15 11 H 0.000000 12 C 3.855883 0.000000 13 C 3.342813 1.485330 0.000000 14 C 5.054423 1.333048 2.507904 0.000000 15 H 5.674924 2.131297 2.813292 1.081631 0.000000 16 H 5.691192 2.129418 3.501035 1.081464 1.803701 17 C 4.296767 2.502064 1.335886 3.027585 2.828375 18 H 4.471899 3.497610 2.133186 4.106482 3.861632 19 H 5.230788 2.798936 2.131671 2.820211 2.252173 16 17 18 19 16 H 0.000000 17 C 4.107917 0.000000 18 H 5.186853 1.079831 0.000000 19 H 3.857720 1.080756 1.800390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586508 0.9800177 0.8654143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1736892540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000272 -0.000057 0.000140 Rot= 1.000000 0.000088 -0.000152 -0.000143 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) = -0.340757112848E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004236 0.000004561 -0.000028698 2 6 0.000000165 0.000018189 -0.000030642 3 6 0.000001435 0.000035507 -0.000050605 4 6 0.000026959 0.000024020 -0.000040778 5 1 0.000003355 0.000006082 -0.000004501 6 1 -0.000002556 -0.000000228 -0.000003705 7 8 -0.000015943 0.000099911 -0.000047569 8 16 0.000239181 -0.000029492 0.000089219 9 8 -0.000184439 -0.000085927 0.000052185 10 1 0.000004053 0.000005052 -0.000006451 11 1 -0.000000573 0.000000637 -0.000002592 12 6 -0.000119848 -0.000035169 -0.000029517 13 6 -0.000028480 0.000006273 -0.000028760 14 6 0.000065087 -0.000020685 0.000143757 15 1 0.000021475 -0.000018113 0.000017686 16 1 0.000007350 0.000004407 0.000017347 17 6 -0.000016149 -0.000010011 -0.000040088 18 1 -0.000003592 -0.000001631 -0.000006433 19 1 0.000006756 -0.000003382 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239181 RMS 0.000056008 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 = 0.000000046 at pt 39 Maximum DWI gradient std dev = 0.123879359 at pt 295 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 = 0.29894 NET REACTION COORDINATE UP TO THIS POINT = 6.65070 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000717 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519726 -0.369112 1.748290 2 6 0 0.142721 0.824855 1.166562 3 6 0 -0.750382 -1.560462 0.089916 4 6 0 0.065773 -1.599221 1.201674 5 1 0 -0.951453 -2.455446 -0.500941 6 1 0 0.564732 1.767039 1.521796 7 8 0 0.614618 -0.826905 -1.164837 8 16 0 1.350730 0.372764 -0.776612 9 8 0 2.708395 0.490919 -0.349596 10 1 0 0.475888 -2.535042 1.569686 11 1 0 1.263414 -0.388609 2.547829 12 6 0 -1.612810 -0.375165 -0.159834 13 6 0 -1.104350 0.915471 0.378645 14 6 0 -2.782844 -0.509867 -0.799614 15 1 0 -3.465967 0.309264 -0.975145 16 1 0 -3.141579 -1.451061 -1.191598 17 6 0 -1.727489 2.088968 0.193055 18 1 0 -1.367060 3.023654 0.594821 19 1 0 -2.646522 2.196972 -0.362740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380615 0.000000 3 C 2.404723 2.765238 0.000000 4 C 1.420574 2.425552 1.379716 0.000000 5 H 3.402380 3.839031 1.091117 2.160270 0.000000 6 H 2.148596 1.091785 3.853838 3.418062 4.921347 7 O 2.950404 2.895931 1.993925 2.549132 2.354885 8 S 2.759724 2.332294 2.983773 3.074647 3.657159 9 O 3.151357 2.998821 4.045302 3.709255 4.700899 10 H 2.173724 3.400356 2.154823 1.085996 2.516174 11 H 1.092115 2.153218 3.386731 2.170728 4.297958 12 C 2.861587 2.506245 1.486972 2.483879 2.209370 13 C 2.482680 1.477907 2.517718 2.893137 3.487138 14 C 4.173559 3.769120 2.454774 3.647803 2.688583 15 H 4.874735 4.227928 3.464770 4.566623 3.767131 16 H 4.818579 4.639757 2.715156 4.004598 2.506482 17 C 3.675717 2.458329 3.779381 4.223250 4.662142 18 H 4.049853 2.727827 4.652885 4.877730 5.603031 19 H 4.589811 3.464296 4.233032 4.920876 4.953519 6 7 8 9 10 6 H 0.000000 7 O 3.734840 0.000000 8 S 2.800799 1.460063 0.000000 9 O 3.118635 2.604837 1.428131 0.000000 10 H 4.303265 3.227165 3.837421 4.221868 0.000000 11 H 2.487512 3.794328 3.411629 3.355087 2.486793 12 C 3.486919 2.485063 3.118073 4.411227 3.466838 13 C 2.194948 2.893624 2.767050 3.904817 3.977659 14 C 4.666852 3.431713 4.226819 5.599803 4.509352 15 H 4.960479 4.240052 4.821205 6.208627 5.486753 16 H 5.608513 3.807795 4.866147 6.221129 4.678223 17 C 2.668983 3.978901 3.655276 4.746082 5.303910 18 H 2.483985 4.674425 4.036635 4.890399 5.936828 19 H 3.748129 4.519096 4.413281 5.620136 5.989631 11 12 13 14 15 11 H 0.000000 12 C 3.950226 0.000000 13 C 3.465875 1.488030 0.000000 14 C 5.252836 1.340315 2.497444 0.000000 15 H 5.938469 2.137140 2.788812 1.080946 0.000000 16 H 5.875039 2.135234 3.495203 1.080828 1.803005 17 C 4.541900 2.491914 1.341582 2.975418 2.748516 18 H 4.730451 3.490253 2.135459 4.053969 3.773343 19 H 5.517630 2.779500 2.137801 2.745254 2.147084 16 17 18 19 16 H 0.000000 17 C 4.055703 0.000000 18 H 5.134519 1.079334 0.000000 19 H 3.773623 1.079442 1.799264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5526100 0.9380369 0.8569836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4229963726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= 0.008342 0.000049 -0.007840 Rot= 0.999999 -0.000734 0.000756 0.000749 Ang= -0.15 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) = 0.612787256836E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099466 0.000107772 0.000267309 2 6 -0.001683254 0.000425457 0.002353174 3 6 -0.002894882 -0.001174689 0.002455261 4 6 -0.000160874 -0.000299785 0.000246239 5 1 -0.000298962 -0.000128441 0.000247063 6 1 -0.000118051 0.000022456 0.000140158 7 8 0.002420320 0.001056869 -0.003234552 8 16 0.002363074 -0.000237297 -0.002279413 9 8 0.000270635 0.000503510 -0.000133837 10 1 0.000106163 0.000077760 -0.000093317 11 1 0.000062702 -0.000024631 -0.000133591 12 6 -0.000304068 -0.000328810 0.000435864 13 6 -0.000134483 -0.000164353 0.000248023 14 6 0.000076604 0.000220381 -0.000196621 15 1 0.000074324 0.000031546 -0.000117017 16 1 -0.000030138 0.000016792 0.000031636 17 6 0.000114954 -0.000095981 -0.000171345 18 1 -0.000008341 -0.000008662 0.000007978 19 1 0.000044811 0.000000107 -0.000073011 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234552 RMS 0.000974672 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 = 0.000005594 at pt 19 Maximum DWI gradient std dev = 0.039929507 at pt 21 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.30314 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520034 -0.365766 1.749546 2 6 0 0.131930 0.825623 1.183327 3 6 0 -0.768724 -1.568782 0.108764 4 6 0 0.062980 -1.601736 1.200942 5 1 0 -0.970776 -2.462153 -0.483706 6 1 0 0.556241 1.769110 1.532258 7 8 0 0.627762 -0.819969 -1.180551 8 16 0 1.356095 0.371299 -0.782825 9 8 0 2.710060 0.493559 -0.350152 10 1 0 0.486853 -2.533567 1.564423 11 1 0 1.272146 -0.390931 2.540911 12 6 0 -1.614540 -0.376903 -0.156731 13 6 0 -1.105587 0.914200 0.380487 14 6 0 -2.782744 -0.508336 -0.801236 15 1 0 -3.460953 0.312908 -0.984499 16 1 0 -3.144079 -1.449830 -1.190096 17 6 0 -1.726816 2.088412 0.191696 18 1 0 -1.367544 3.023005 0.594848 19 1 0 -2.643092 2.196986 -0.368765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375004 0.000000 3 C 2.408383 2.774714 0.000000 4 C 1.427405 2.428402 1.373197 0.000000 5 H 3.406577 3.847653 1.090852 2.155692 0.000000 6 H 2.146211 1.091770 3.863081 3.422818 4.929450 7 O 2.967048 2.922627 2.042848 2.569367 2.395347 8 S 2.766797 2.360243 3.012259 3.082263 3.678622 9 O 3.153313 3.018043 4.070110 3.715264 4.722566 10 H 2.175944 3.399318 2.150866 1.086322 2.514879 11 H 1.092046 2.150147 3.386417 2.173396 4.297554 12 C 2.861892 2.508382 1.485419 2.481444 2.206720 13 C 2.480984 1.477784 2.520419 2.892859 3.487802 14 C 4.175543 3.770048 2.451311 3.647244 2.683553 15 H 4.876870 4.227429 3.461803 4.567288 3.762013 16 H 4.821039 4.641450 2.709889 4.003170 2.499407 17 C 3.673993 2.456197 3.781519 4.223641 4.662125 18 H 4.047228 2.724558 4.656112 4.878728 5.604254 19 H 4.589151 3.462712 4.233474 4.921087 4.951508 6 7 8 9 10 6 H 0.000000 7 O 3.750704 0.000000 8 S 2.820151 1.451818 0.000000 9 O 3.132001 2.598247 1.426666 0.000000 10 H 4.303357 3.239006 3.834502 4.215654 0.000000 11 H 2.489112 3.801130 3.411050 3.347859 2.482157 12 C 3.488603 2.504483 3.126736 4.415573 3.468346 13 C 2.195250 2.906662 2.776314 3.907677 3.978023 14 C 4.666988 3.445656 4.231323 5.601623 4.515326 15 H 4.959077 4.247286 4.821622 6.206162 5.494051 16 H 5.609381 3.824082 4.871750 6.225208 4.684606 17 C 2.666722 3.985697 3.660944 4.745843 5.305412 18 H 2.480311 4.679930 4.043234 4.890601 5.937538 19 H 3.746025 4.523218 4.415662 5.617673 5.992654 11 12 13 14 15 11 H 0.000000 12 C 3.951003 0.000000 13 C 3.467624 1.488148 0.000000 14 C 5.256032 1.340658 2.496585 0.000000 15 H 5.943580 2.137821 2.787919 1.080738 0.000000 16 H 5.877476 2.135065 3.494398 1.080826 1.802754 17 C 4.545297 2.492346 1.341768 2.973887 2.746468 18 H 4.733930 3.490738 2.135798 4.052433 3.771118 19 H 5.522012 2.779889 2.137952 2.743228 2.144242 16 17 18 19 16 H 0.000000 17 C 4.054274 0.000000 18 H 5.133064 1.079385 0.000000 19 H 3.771582 1.079568 1.799411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5454303 0.9332925 0.8546954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0299141030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000027 -0.000019 0.000014 Rot= 1.000000 0.000032 -0.000009 0.000017 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) = 0.534758704026E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.98D-08 Max=9.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.15D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.84D-09 Max=4.07D-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 0.000089628 0.000311971 0.000362824 2 6 -0.002616091 0.000399782 0.003764388 3 6 -0.004344293 -0.001799282 0.004089824 4 6 -0.000382459 -0.000432177 0.000224030 5 1 -0.000453537 -0.000183263 0.000385064 6 1 -0.000203252 0.000040890 0.000248969 7 8 0.003882186 0.001796733 -0.005113626 8 16 0.003684260 -0.000592035 -0.003850539 9 8 0.000546807 0.000878631 -0.000165611 10 1 0.000176802 0.000073235 -0.000118389 11 1 0.000130945 -0.000039430 -0.000163256 12 6 -0.000554184 -0.000473363 0.000813524 13 6 -0.000331452 -0.000296844 0.000542347 14 6 0.000063152 0.000392198 -0.000386914 15 1 0.000122014 0.000061545 -0.000195936 16 1 -0.000052818 0.000031336 0.000034887 17 6 0.000172448 -0.000155095 -0.000346319 18 1 -0.000011254 -0.000015148 0.000001429 19 1 0.000081096 0.000000316 -0.000126698 ------------------------------------------------------------------- Cartesian Forces: Max 0.005113626 RMS 0.001554674 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 = 0.000004742 at pt 14 Maximum DWI gradient std dev = 0.026060668 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 = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.60626 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520367 -0.363153 1.750998 2 6 0 0.120971 0.826304 1.199836 3 6 0 -0.786636 -1.576492 0.127117 4 6 0 0.060574 -1.603965 1.200858 5 1 0 -0.992280 -2.469644 -0.464184 6 1 0 0.546024 1.770911 1.544758 7 8 0 0.640392 -0.813823 -1.196856 8 16 0 1.361878 0.370084 -0.789260 9 8 0 2.712083 0.496528 -0.350578 10 1 0 0.496598 -2.532310 1.559778 11 1 0 1.280217 -0.393008 2.534683 12 6 0 -1.616910 -0.378739 -0.152941 13 6 0 -1.107312 0.912774 0.383045 14 6 0 -2.782705 -0.506603 -0.803123 15 1 0 -3.455354 0.317034 -0.994891 16 1 0 -3.146862 -1.448271 -1.188910 17 6 0 -1.726117 2.087793 0.190063 18 1 0 -1.367990 3.022321 0.594508 19 1 0 -2.639142 2.197041 -0.375745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370439 0.000000 3 C 2.411937 2.783506 0.000000 4 C 1.433067 2.431020 1.368005 0.000000 5 H 3.410636 3.856367 1.090709 2.151805 0.000000 6 H 2.144160 1.091753 3.871795 3.426911 4.938070 7 O 2.984519 2.950246 2.090689 2.590279 2.438067 8 S 2.774651 2.388408 3.040562 3.090442 3.702944 9 O 3.155834 3.037498 4.094709 3.721495 4.746934 10 H 2.177699 3.398668 2.147742 1.086630 2.513385 11 H 1.091983 2.147647 3.386575 2.175555 4.297658 12 C 2.862373 2.510452 1.484048 2.479496 2.204296 13 C 2.479642 1.477601 2.522851 2.892534 3.488808 14 C 4.177846 3.770918 2.448326 3.647516 2.678439 15 H 4.879439 4.226853 3.459248 4.568731 3.756856 16 H 4.823807 4.643117 2.705371 4.002858 2.492119 17 C 3.672921 2.454126 3.783328 4.224103 4.662273 18 H 4.045342 2.721381 4.658916 4.879649 5.605682 19 H 4.589131 3.461156 4.233698 4.921564 4.949538 6 7 8 9 10 6 H 0.000000 7 O 3.769112 0.000000 8 S 2.841756 1.445099 0.000000 9 O 3.147724 2.593281 1.425301 0.000000 10 H 4.303532 3.251601 3.832830 4.210902 0.000000 11 H 2.490288 3.809311 3.411389 3.341593 2.478127 12 C 3.490196 2.524771 3.136689 4.421011 3.469610 13 C 2.195335 2.920906 2.786702 3.911424 3.978170 14 C 4.666910 3.459335 4.236312 5.603906 4.521130 15 H 4.957278 4.253794 4.821911 6.203599 5.501184 16 H 5.610124 3.840036 4.877999 6.229950 4.690973 17 C 2.664252 3.992904 3.666785 4.745739 5.306782 18 H 2.476379 4.685998 4.049858 4.890789 5.938212 19 H 3.743689 4.527126 4.417797 5.614979 5.995488 11 12 13 14 15 11 H 0.000000 12 C 3.951819 0.000000 13 C 3.469136 1.488280 0.000000 14 C 5.259391 1.340956 2.495710 0.000000 15 H 5.948755 2.138424 2.786919 1.080560 0.000000 16 H 5.880286 2.134920 3.493615 1.080825 1.802530 17 C 4.548589 2.492661 1.341951 2.972151 2.744078 18 H 4.737272 3.491110 2.136084 4.050690 3.768534 19 H 5.526330 2.780152 2.138132 2.740976 2.141021 16 17 18 19 16 H 0.000000 17 C 4.052633 0.000000 18 H 5.131389 1.079432 0.000000 19 H 3.769260 1.079670 1.799529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5379243 0.9282505 0.8522444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6137486656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 0.000002 0.000024 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) = 0.430385983282E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.30D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.22D-08 Max=8.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-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 0.000102960 0.000309064 0.000460207 2 6 -0.003121213 0.000329609 0.004448723 3 6 -0.004969698 -0.001984368 0.004836941 4 6 -0.000432991 -0.000464800 0.000315809 5 1 -0.000567610 -0.000214030 0.000506365 6 1 -0.000275316 0.000041991 0.000335519 7 8 0.004467558 0.001942018 -0.006252221 8 16 0.004610673 -0.000632551 -0.004804490 9 8 0.000799512 0.001179133 -0.000131113 10 1 0.000187033 0.000064676 -0.000117352 11 1 0.000151625 -0.000041480 -0.000161871 12 6 -0.000837206 -0.000565404 0.001172766 13 6 -0.000549763 -0.000405594 0.000858451 14 6 0.000039138 0.000529121 -0.000554363 15 1 0.000158015 0.000085865 -0.000256194 16 1 -0.000069430 0.000045596 0.000028067 17 6 0.000207647 -0.000200684 -0.000500911 18 1 -0.000011296 -0.000018740 -0.000011138 19 1 0.000110363 0.000000579 -0.000173193 ------------------------------------------------------------------- Cartesian Forces: Max 0.006252221 RMS 0.001862338 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 = 0.000003326 at pt 67 Maximum DWI gradient std dev = 0.014756946 at pt 24 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.90941 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520740 -0.361222 1.752653 2 6 0 0.109915 0.826771 1.216030 3 6 0 -0.803946 -1.583493 0.144961 4 6 0 0.058530 -1.605920 1.201373 5 1 0 -1.015677 -2.477713 -0.442458 6 1 0 0.534208 1.772358 1.559107 7 8 0 0.652455 -0.808413 -1.213666 8 16 0 1.368065 0.369064 -0.795947 9 8 0 2.714450 0.499868 -0.350839 10 1 0 0.504968 -2.531327 1.555864 11 1 0 1.287552 -0.394825 2.529279 12 6 0 -1.619998 -0.380656 -0.148388 13 6 0 -1.109595 0.911171 0.386412 14 6 0 -2.782728 -0.504647 -0.805329 15 1 0 -3.449166 0.321659 -1.006302 16 1 0 -3.149860 -1.446316 -1.188278 17 6 0 -1.725381 2.087101 0.188117 18 1 0 -1.368323 3.021628 0.593614 19 1 0 -2.634643 2.197096 -0.383731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366773 0.000000 3 C 2.415246 2.791363 0.000000 4 C 1.437644 2.433278 1.363955 0.000000 5 H 3.414472 3.864861 1.090651 2.148516 0.000000 6 H 2.142384 1.091724 3.879717 3.430307 4.946868 7 O 3.002728 2.978523 2.137223 2.611738 2.482738 8 S 2.783279 2.416711 3.068456 3.099150 3.729788 9 O 3.158879 3.057048 4.118898 3.727950 4.773701 10 H 2.179067 3.398291 2.145296 1.086900 2.511678 11 H 1.091915 2.145634 3.387074 2.177287 4.298198 12 C 2.863057 2.512393 1.482839 2.478020 2.202119 13 C 2.478627 1.477361 2.524890 2.892131 3.490039 14 C 4.180520 3.771731 2.445923 3.648616 2.673412 15 H 4.882449 4.226223 3.457195 4.570921 3.751836 16 H 4.826987 4.644756 2.701787 4.003706 2.484906 17 C 3.672481 2.452213 3.784728 4.224621 4.662491 18 H 4.044206 2.718453 4.661218 4.880520 5.607187 19 H 4.589724 3.459715 4.233653 4.922262 4.947558 6 7 8 9 10 6 H 0.000000 7 O 3.789806 0.000000 8 S 2.865455 1.439805 0.000000 9 O 3.165530 2.589960 1.424073 0.000000 10 H 4.303786 3.265040 3.832522 4.207787 0.000000 11 H 2.491073 3.818906 3.412791 3.336404 2.474796 12 C 3.491649 2.545945 3.148004 4.427612 3.470641 13 C 2.195210 2.936330 2.798330 3.916124 3.978093 14 C 4.666623 3.472678 4.241762 5.606655 4.526767 15 H 4.955110 4.259502 4.822055 6.200931 5.508122 16 H 5.610734 3.855536 4.884790 6.235307 4.697375 17 C 2.661657 4.000387 3.672797 4.745722 5.308019 18 H 2.472341 4.692442 4.056451 4.890838 5.938893 19 H 3.741208 4.530661 4.419648 5.611992 5.998097 11 12 13 14 15 11 H 0.000000 12 C 3.952714 0.000000 13 C 3.470421 1.488401 0.000000 14 C 5.262970 1.341226 2.494827 0.000000 15 H 5.954005 2.138952 2.785815 1.080422 0.000000 16 H 5.883577 2.134825 3.492860 1.080822 1.802342 17 C 4.551786 2.492822 1.342134 2.970198 2.741323 18 H 4.740529 3.491338 2.136329 4.048728 3.765563 19 H 5.530578 2.780232 2.138339 2.738446 2.137359 16 17 18 19 16 H 0.000000 17 C 4.050758 0.000000 18 H 5.129477 1.079472 0.000000 19 H 3.766589 1.079753 1.799618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5301646 0.9229311 0.8496535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1778662639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 0.000015 0.000032 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) = 0.313581701420E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.35D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.91D-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 0.000108419 0.000233729 0.000524742 2 6 -0.003308399 0.000210688 0.004651546 3 6 -0.005053905 -0.001922463 0.005062708 4 6 -0.000427686 -0.000443152 0.000413764 5 1 -0.000628858 -0.000219885 0.000588142 6 1 -0.000325629 0.000034351 0.000394370 7 8 0.004570782 0.001870449 -0.006779010 8 16 0.005140797 -0.000613810 -0.005316731 9 8 0.000976626 0.001394147 -0.000076593 10 1 0.000170080 0.000051464 -0.000102281 11 1 0.000150377 -0.000038213 -0.000144693 12 6 -0.001091629 -0.000606711 0.001460787 13 6 -0.000759469 -0.000479773 0.001146362 14 6 0.000019036 0.000625480 -0.000684232 15 1 0.000182822 0.000100175 -0.000291902 16 1 -0.000077175 0.000058497 0.000011895 17 6 0.000230147 -0.000234611 -0.000624946 18 1 -0.000007939 -0.000019558 -0.000028263 19 1 0.000131603 -0.000000805 -0.000205667 ------------------------------------------------------------------- Cartesian Forces: Max 0.006779010 RMS 0.001987772 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 = 0.000002196 at pt 45 Maximum DWI gradient std dev = 0.010086297 at pt 47 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.21258 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521126 -0.359868 1.754472 2 6 0 0.098851 0.826946 1.231852 3 6 0 -0.820589 -1.589796 0.162343 4 6 0 0.056747 -1.607647 1.202391 5 1 0 -1.040387 -2.486050 -0.418975 6 1 0 0.521091 1.773408 1.574940 7 8 0 0.664017 -0.803557 -1.230819 8 16 0 1.374595 0.368152 -0.802871 9 8 0 2.717088 0.503563 -0.350956 10 1 0 0.512028 -2.530626 1.552666 11 1 0 1.294202 -0.396422 2.524632 12 6 0 -1.623777 -0.382623 -0.143108 13 6 0 -1.112450 0.909404 0.390579 14 6 0 -2.782791 -0.502500 -0.807842 15 1 0 -3.442477 0.326676 -1.018478 16 1 0 -3.152918 -1.443961 -1.188388 17 6 0 -1.724597 2.086341 0.185872 18 1 0 -1.368457 3.020965 0.592037 19 1 0 -2.629661 2.197100 -0.392577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363809 0.000000 3 C 2.418221 2.798188 0.000000 4 C 1.441317 2.435136 1.360785 0.000000 5 H 3.418018 3.872859 1.090649 2.145722 0.000000 6 H 2.140817 1.091690 3.886731 3.433066 4.955492 7 O 3.021463 3.007108 2.182459 2.633600 2.528807 8 S 2.792566 2.445018 3.095809 3.108309 3.758455 9 O 3.162371 3.076528 4.142557 3.734636 4.802190 10 H 2.180137 3.398077 2.143368 1.087135 2.509850 11 H 1.091847 2.144009 3.387755 2.178688 4.299032 12 C 2.863902 2.514164 1.481782 2.476936 2.200193 13 C 2.477867 1.477088 2.526514 2.891645 3.491372 14 C 4.183499 3.772484 2.444117 3.650392 2.668644 15 H 4.885769 4.225549 3.455648 4.573668 3.747114 16 H 4.830557 4.646351 2.699167 4.005567 2.478050 17 C 3.672562 2.450533 3.785731 4.225168 4.662697 18 H 4.043737 2.715893 4.663036 4.881372 5.608653 19 H 4.590791 3.458449 4.233350 4.923090 4.945541 6 7 8 9 10 6 H 0.000000 7 O 3.812278 0.000000 8 S 2.890882 1.435605 0.000000 9 O 3.184962 2.588015 1.422973 0.000000 10 H 4.304101 3.279277 3.833470 4.206229 0.000000 11 H 2.491541 3.829661 3.415160 3.332204 2.472113 12 C 3.492939 2.567938 3.160568 4.435272 3.471488 13 C 2.194919 2.952796 2.811170 3.921727 3.977836 14 C 4.666159 3.485689 4.247578 5.609775 4.532231 15 H 4.952649 4.264482 4.822074 6.198155 5.514804 16 H 5.611220 3.870518 4.891907 6.241082 4.703833 17 C 2.659051 4.007992 3.678964 4.745728 5.309142 18 H 2.468378 4.699013 4.062945 4.890627 5.939629 19 H 3.738700 4.533752 4.421251 5.608701 6.000464 11 12 13 14 15 11 H 0.000000 12 C 3.953685 0.000000 13 C 3.471503 1.488493 0.000000 14 C 5.266735 1.341474 2.493937 0.000000 15 H 5.959247 2.139403 2.784608 1.080317 0.000000 16 H 5.887336 2.134788 3.492130 1.080814 1.802185 17 C 4.554893 2.492825 1.342314 2.968053 2.738247 18 H 4.743754 3.491423 2.136542 4.046579 3.762248 19 H 5.534723 2.780109 2.138556 2.735640 2.133286 16 17 18 19 16 H 0.000000 17 C 4.048669 0.000000 18 H 5.127356 1.079503 0.000000 19 H 3.763567 1.079821 1.799682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222643 0.9173948 0.8469582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7289273866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 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) = 0.193203647876E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102850 0.000140149 0.000559411 2 6 -0.003293194 0.000080102 0.004567347 3 6 -0.004847960 -0.001746329 0.004989525 4 6 -0.000407506 -0.000401963 0.000496469 5 1 -0.000645488 -0.000207173 0.000631240 6 1 -0.000353080 0.000022208 0.000424639 7 8 0.004423265 0.001726376 -0.006889168 8 16 0.005375076 -0.000591858 -0.005520704 9 8 0.001073636 0.001531456 -0.000024568 10 1 0.000142557 0.000038142 -0.000082748 11 1 0.000138881 -0.000033311 -0.000123318 12 6 -0.001291802 -0.000611947 0.001665483 13 6 -0.000936447 -0.000520875 0.001376550 14 6 0.000010423 0.000679930 -0.000772218 15 1 0.000196637 0.000105923 -0.000306030 16 1 -0.000076579 0.000068301 -0.000009461 17 6 0.000245764 -0.000257143 -0.000711771 18 1 -0.000001706 -0.000018413 -0.000047131 19 1 0.000144672 -0.000003574 -0.000223547 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889168 RMS 0.002001357 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= -0.0003995303 Current lowest Hessian eigenvalue = 0.0000626960 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001367 at pt 45 Maximum DWI gradient std dev = 0.007779070 at pt 47 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.51577 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521493 -0.358986 1.756423 2 6 0 0.087848 0.826804 1.247270 3 6 0 -0.836579 -1.595452 0.179322 4 6 0 0.055120 -1.609199 1.203834 5 1 0 -1.065849 -2.494382 -0.394218 6 1 0 0.507022 1.774047 1.591848 7 8 0 0.675165 -0.799095 -1.248193 8 16 0 1.381416 0.367288 -0.810009 9 8 0 2.719925 0.507584 -0.350955 10 1 0 0.517903 -2.530190 1.550122 11 1 0 1.300253 -0.397841 2.520625 12 6 0 -1.628195 -0.384616 -0.137161 13 6 0 -1.115858 0.907503 0.395499 14 6 0 -2.782861 -0.500208 -0.810628 15 1 0 -3.435396 0.331952 -1.031150 16 1 0 -3.155870 -1.441246 -1.189366 17 6 0 -1.723754 2.085523 0.183364 18 1 0 -1.368307 3.020363 0.589699 19 1 0 -2.624288 2.197013 -0.402079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361389 0.000000 3 C 2.420838 2.803997 0.000000 4 C 1.444262 2.436610 1.358286 0.000000 5 H 3.421232 3.880177 1.090682 2.143337 0.000000 6 H 2.139421 1.091654 3.892815 3.435276 4.963654 7 O 3.040564 3.035758 2.226512 2.655779 2.575733 8 S 2.802412 2.473231 3.122599 3.117872 3.788290 9 O 3.166242 3.095812 4.165654 3.741567 4.831744 10 H 2.180987 3.397952 2.141833 1.087340 2.507989 11 H 1.091779 2.142688 3.388513 2.179835 4.300027 12 C 2.864870 2.515749 1.480858 2.476171 2.198504 13 C 2.477303 1.476800 2.527748 2.891087 3.492702 14 C 4.186700 3.773179 2.442863 3.652679 2.664255 15 H 4.889266 4.224846 3.454559 4.576781 3.742806 16 H 4.834456 4.647898 2.697443 4.008251 2.471749 17 C 3.673047 2.449117 3.786380 4.225722 4.662828 18 H 4.043834 2.713760 4.664429 4.882229 5.609990 19 H 4.592189 3.457385 4.232815 4.923966 4.943479 6 7 8 9 10 6 H 0.000000 7 O 3.836035 0.000000 8 S 2.917611 1.432217 0.000000 9 O 3.205519 2.587178 1.421977 0.000000 10 H 4.304453 3.294236 3.835525 4.206075 0.000000 11 H 2.491774 3.841318 3.418352 3.328848 2.469992 12 C 3.494059 2.590687 3.174248 4.443859 3.472196 13 C 2.194514 2.970179 2.825148 3.928150 3.977444 14 C 4.665561 3.498392 4.253676 5.613163 4.537512 15 H 4.949991 4.268851 4.822015 6.195279 5.521177 16 H 5.611598 3.884926 4.899150 6.247066 4.710329 17 C 2.656540 4.015618 3.685268 4.745700 5.310166 18 H 2.464644 4.705517 4.069272 4.890044 5.940442 19 H 3.736275 4.536405 4.422665 5.605123 6.002575 11 12 13 14 15 11 H 0.000000 12 C 3.954720 0.000000 13 C 3.472417 1.488552 0.000000 14 C 5.270630 1.341705 2.493048 0.000000 15 H 5.964400 2.139780 2.783314 1.080241 0.000000 16 H 5.891499 2.134805 3.491427 1.080801 1.802054 17 C 4.557906 2.492680 1.342487 2.965760 2.734917 18 H 4.746979 3.491383 2.136732 4.044292 3.758665 19 H 5.538726 2.779783 2.138768 2.732592 2.128868 16 17 18 19 16 H 0.000000 17 C 4.046411 0.000000 18 H 5.125076 1.079526 0.000000 19 H 3.760230 1.079877 1.799727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5143050 0.9116969 0.8441849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2722452626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 0.000037 0.000043 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) = 0.745410494460E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.95D-08 Max=5.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-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 0.000084933 0.000055518 0.000570141 2 6 -0.003157758 -0.000038679 0.004326875 3 6 -0.004510834 -0.001535261 0.004760561 4 6 -0.000394920 -0.000359222 0.000557069 5 1 -0.000630027 -0.000183768 0.000642125 6 1 -0.000360749 0.000008931 0.000430945 7 8 0.004165189 0.001573281 -0.006739451 8 16 0.005401639 -0.000576588 -0.005516684 9 8 0.001104225 0.001602618 0.000015909 10 1 0.000113525 0.000026607 -0.000063740 11 1 0.000123801 -0.000028503 -0.000103419 12 6 -0.001430268 -0.000593329 0.001789421 13 6 -0.001068953 -0.000533174 0.001536778 14 6 0.000014168 0.000695404 -0.000818740 15 1 0.000201212 0.000104804 -0.000303586 16 1 -0.000069561 0.000074100 -0.000031532 17 6 0.000257524 -0.000269420 -0.000759353 18 1 0.000006365 -0.000016284 -0.000064813 19 1 0.000150489 -0.000007033 -0.000228506 ------------------------------------------------------------------- Cartesian Forces: Max 0.006739451 RMS 0.001949651 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 = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006320320 at pt 47 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 1.81898 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521800 -0.358486 1.758480 2 6 0 0.076960 0.826354 1.262274 3 6 0 -0.851984 -1.600542 0.195959 4 6 0 0.053541 -1.610623 1.205645 5 1 0 -1.091606 -2.502503 -0.368622 6 1 0 0.492334 1.774282 1.609446 7 8 0 0.685997 -0.794903 -1.265708 8 16 0 1.388483 0.366437 -0.817334 9 8 0 2.722897 0.511894 -0.350861 10 1 0 0.522729 -2.529995 1.548158 11 1 0 1.305792 -0.399128 2.517122 12 6 0 -1.633183 -0.386614 -0.130625 13 6 0 -1.119776 0.905498 0.401089 14 6 0 -2.782911 -0.497831 -0.813637 15 1 0 -3.428030 0.337350 -1.044071 16 1 0 -3.158572 -1.438246 -1.191246 17 6 0 -1.722843 2.084659 0.180646 18 1 0 -1.367802 3.019840 0.586593 19 1 0 -2.618618 2.196816 -0.412016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359392 0.000000 3 C 2.423109 2.808876 0.000000 4 C 1.446631 2.437748 1.356298 0.000000 5 H 3.424099 3.886728 1.090736 2.141292 0.000000 6 H 2.138171 1.091619 3.898021 3.437030 4.971168 7 O 3.059923 3.064326 2.269561 2.678243 2.623077 8 S 2.812733 2.501276 3.148882 3.127823 3.818769 9 O 3.170442 3.114815 4.188218 3.748766 4.861824 10 H 2.181671 3.397869 2.140598 1.087518 2.506168 11 H 1.091711 2.141606 3.389276 2.180785 4.301072 12 C 2.865914 2.517151 1.480050 2.475653 2.197028 13 C 2.476881 1.476509 2.528642 2.890476 3.493955 14 C 4.190026 3.773822 2.442075 3.655307 2.660312 15 H 4.892815 4.224134 3.453855 4.580083 3.738967 16 H 4.838584 4.649391 2.696483 4.011542 2.466110 17 C 3.673818 2.447967 3.786731 4.226260 4.662854 18 H 4.044379 2.712059 4.665468 4.883097 5.611149 19 H 4.593784 3.456524 4.232087 4.924821 4.941381 6 7 8 9 10 6 H 0.000000 7 O 3.860664 0.000000 8 S 2.945228 1.429418 0.000000 9 O 3.226738 2.587204 1.421061 0.000000 10 H 4.304820 3.309840 3.838540 4.207148 0.000000 11 H 2.491847 3.853646 3.422210 3.326180 2.468334 12 C 3.495017 2.614137 3.188906 4.453229 3.472801 13 C 2.194040 2.988377 2.840159 3.935287 3.976959 14 C 4.664875 3.510832 4.259987 5.616727 4.542578 15 H 4.947240 4.272744 4.821934 6.192326 5.527188 16 H 5.611891 3.898736 4.906362 6.253076 4.716802 17 C 2.654206 4.023223 3.691693 4.745596 5.311093 18 H 2.461249 4.711834 4.075373 4.889011 5.941328 19 H 3.734015 4.538685 4.423961 5.601293 6.004422 11 12 13 14 15 11 H 0.000000 12 C 3.955792 0.000000 13 C 3.473186 1.488577 0.000000 14 C 5.274579 1.341919 2.492170 0.000000 15 H 5.969386 2.140090 2.781963 1.080188 0.000000 16 H 5.895956 2.134867 3.490753 1.080782 1.801946 17 C 4.560805 2.492412 1.342648 2.963376 2.731425 18 H 4.750198 3.491240 2.136906 4.041928 3.754911 19 H 5.542542 2.779276 2.138965 2.729362 2.124207 16 17 18 19 16 H 0.000000 17 C 4.044040 0.000000 18 H 5.122704 1.079542 0.000000 19 H 3.756651 1.079926 1.799758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5063405 0.9058841 0.8413506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8116237493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 0.000047 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) = -0.394000720803E-03 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-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 0.000055141 -0.000011420 0.000563542 2 6 -0.002956842 -0.000133979 0.004009986 3 6 -0.004132259 -0.001329203 0.004458835 4 6 -0.000397944 -0.000321511 0.000597926 5 1 -0.000594764 -0.000156329 0.000629395 6 1 -0.000353451 -0.000003325 0.000419789 7 8 0.003873438 0.001431152 -0.006443141 8 16 0.005289906 -0.000560383 -0.005376642 9 8 0.001087897 0.001620285 0.000043521 10 1 0.000086652 0.000017430 -0.000047066 11 1 0.000108124 -0.000024436 -0.000086929 12 6 -0.001510388 -0.000560235 0.001843283 13 6 -0.001154473 -0.000522584 0.001627584 14 6 0.000026987 0.000677644 -0.000827604 15 1 0.000198782 0.000098674 -0.000289962 16 1 -0.000058617 0.000075774 -0.000050667 17 6 0.000266269 -0.000273111 -0.000769605 18 1 0.000015053 -0.000014041 -0.000078984 19 1 0.000150489 -0.000010402 -0.000223259 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443141 RMS 0.001861646 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 = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005506093 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.12220 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521999 -0.358293 1.760621 2 6 0 0.066225 0.825627 1.276858 3 6 0 -0.866894 -1.605152 0.212308 4 6 0 0.051904 -1.611959 1.207786 5 1 0 -1.117329 -2.510286 -0.342540 6 1 0 0.477319 1.774138 1.627405 7 8 0 0.696616 -0.790894 -1.283327 8 16 0 1.395757 0.365586 -0.824820 9 8 0 2.725955 0.516450 -0.350698 10 1 0 0.526614 -2.530007 1.546714 11 1 0 1.310880 -0.400322 2.514004 12 6 0 -1.638665 -0.388600 -0.123586 13 6 0 -1.124143 0.903426 0.407252 14 6 0 -2.782916 -0.495436 -0.816805 15 1 0 -3.420479 0.342736 -1.057043 16 1 0 -3.160919 -1.435064 -1.193968 17 6 0 -1.721857 2.083760 0.177788 18 1 0 -1.366895 3.019393 0.582786 19 1 0 -2.612742 2.196507 -0.422167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357727 0.000000 3 C 2.425068 2.812946 0.000000 4 C 1.448549 2.438607 1.354701 0.000000 5 H 3.426625 3.892502 1.090799 2.139535 0.000000 6 H 2.137055 1.091584 3.902437 3.438417 4.977940 7 O 3.079489 3.092747 2.311818 2.701009 2.670540 8 S 2.823466 2.529100 3.174749 3.138170 3.849524 9 O 3.174943 3.133480 4.210313 3.756268 4.892037 10 H 2.182228 3.397802 2.139594 1.087673 2.504440 11 H 1.091644 2.140712 3.390003 2.181579 4.302092 12 C 2.866989 2.518381 1.479342 2.475315 2.195743 13 C 2.476556 1.476226 2.529258 2.889828 3.495092 14 C 4.193375 3.774419 2.441656 3.658114 2.656827 15 H 4.896306 4.223433 3.453450 4.583419 3.735606 16 H 4.842821 4.650824 2.696125 4.015214 2.461157 17 C 3.674762 2.447058 3.786849 4.226756 4.662774 18 H 4.045242 2.710752 4.666226 4.883957 5.612118 19 H 4.595451 3.455845 4.231211 4.925597 4.939282 6 7 8 9 10 6 H 0.000000 7 O 3.885852 0.000000 8 S 2.973375 1.427050 0.000000 9 O 3.248236 2.587888 1.420204 0.000000 10 H 4.305184 3.326041 3.842400 4.209296 0.000000 11 H 2.491819 3.866470 3.426598 3.324068 2.467039 12 C 3.495826 2.638253 3.204410 4.463251 3.473321 13 C 2.193535 3.007315 2.856077 3.943032 3.976410 14 C 4.664147 3.523079 4.266466 5.620394 4.547383 15 H 4.944493 4.276306 4.821885 6.189326 5.532788 16 H 5.612121 3.911971 4.913441 6.258977 4.723149 17 C 2.652099 4.030820 3.698225 4.745397 5.311914 18 H 2.458255 4.717918 4.081213 4.887489 5.942253 19 H 3.731973 4.540706 4.425208 5.597267 6.005995 11 12 13 14 15 11 H 0.000000 12 C 3.956872 0.000000 13 C 3.473832 1.488574 0.000000 14 C 5.278495 1.342117 2.491316 0.000000 15 H 5.974134 2.140340 2.780592 1.080154 0.000000 16 H 5.900571 2.134962 3.490114 1.080759 1.801858 17 C 4.563559 2.492050 1.342797 2.960965 2.727873 18 H 4.753371 3.491022 2.137067 4.039553 3.751098 19 H 5.546119 2.778624 2.139140 2.726032 2.119427 16 17 18 19 16 H 0.000000 17 C 4.041626 0.000000 18 H 5.120309 1.079550 0.000000 19 H 3.752929 1.079970 1.799780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4984024 0.8999921 0.8384633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3494595511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 0.000052 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) = -0.147020161023E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.41D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-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 0.000015293 -0.000060292 0.000545771 2 6 -0.002724844 -0.000203122 0.003662742 3 6 -0.003757344 -0.001144562 0.004130061 4 6 -0.000417029 -0.000290072 0.000624191 5 1 -0.000549292 -0.000129104 0.000601181 6 1 -0.000335942 -0.000013473 0.000397200 7 8 0.003587717 0.001303408 -0.006075194 8 16 0.005090217 -0.000535246 -0.005151702 9 8 0.001042389 0.001596327 0.000060212 10 1 0.000062820 0.000010441 -0.000032775 11 1 0.000092895 -0.000021163 -0.000073786 12 6 -0.001540507 -0.000519271 0.001840302 13 6 -0.001196456 -0.000495535 0.001656717 14 6 0.000043909 0.000634050 -0.000804512 15 1 0.000191478 0.000089194 -0.000269724 16 1 -0.000046128 0.000073783 -0.000064608 17 6 0.000271415 -0.000270009 -0.000747096 18 1 0.000023253 -0.000012264 -0.000088306 19 1 0.000146157 -0.000013091 -0.000210675 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075194 RMS 0.001754948 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.005157831 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 2.42543 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522039 -0.358346 1.762833 2 6 0 0.055675 0.824664 1.291017 3 6 0 -0.881402 -1.609363 0.228415 4 6 0 0.050108 -1.613237 1.210239 5 1 0 -1.142804 -2.517665 -0.316234 6 1 0 0.462217 1.773650 1.645458 7 8 0 0.707130 -0.787008 -1.301048 8 16 0 1.403211 0.364741 -0.832448 9 8 0 2.729070 0.521208 -0.350484 10 1 0 0.529623 -2.530199 1.545762 11 1 0 1.315549 -0.401457 2.511182 12 6 0 -1.644565 -0.390560 -0.116132 13 6 0 -1.128893 0.901319 0.413879 14 6 0 -2.782867 -0.493087 -0.820061 15 1 0 -3.412827 0.347990 -1.069919 16 1 0 -3.162857 -1.431814 -1.197399 17 6 0 -1.720798 2.082839 0.174871 18 1 0 -1.365570 3.019008 0.578399 19 1 0 -2.606744 2.196101 -0.432330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356325 0.000000 3 C 2.426753 2.816332 0.000000 4 C 1.450113 2.439245 1.353405 0.000000 5 H 3.428831 3.897534 1.090865 2.138025 0.000000 6 H 2.136063 1.091549 3.906162 3.439514 4.983946 7 O 3.099254 3.121006 2.353500 2.724132 2.717957 8 S 2.834572 2.556655 3.200308 3.148945 3.880327 9 O 3.179734 3.151769 4.232017 3.764113 4.922127 10 H 2.182687 3.397738 2.138769 1.087809 2.502838 11 H 1.091578 2.139966 3.390672 2.182247 4.303035 12 C 2.868051 2.519455 1.478719 2.475099 2.194625 13 C 2.476290 1.475957 2.529659 2.889157 3.496100 14 C 4.196653 3.774975 2.441505 3.660957 2.653783 15 H 4.899650 4.222765 3.453262 4.586661 3.732697 16 H 4.847036 4.652188 2.696202 4.019052 2.456855 17 C 3.675775 2.446353 3.786794 4.227183 4.662606 18 H 4.046291 2.709780 4.666769 4.884779 5.612909 19 H 4.597088 3.455320 4.230242 4.926251 4.937225 6 7 8 9 10 6 H 0.000000 7 O 3.911375 0.000000 8 S 3.001752 1.425005 0.000000 9 O 3.269712 2.589062 1.419392 0.000000 10 H 4.305531 3.342836 3.847040 4.212410 0.000000 11 H 2.491735 3.879680 3.431414 3.322421 2.466020 12 C 3.496503 2.663018 3.220640 4.473804 3.473764 13 C 2.193030 3.026947 2.872768 3.951280 3.975821 14 C 4.663417 3.535225 4.273086 5.624122 4.551872 15 H 4.941837 4.279683 4.821918 6.186314 5.537930 16 H 5.612308 3.924706 4.920343 6.264692 4.729248 17 C 2.650242 4.038464 3.704860 4.745104 5.312612 18 H 2.455674 4.723787 4.086780 4.885478 5.943168 19 H 3.730173 4.542617 4.426478 5.593109 6.007291 11 12 13 14 15 11 H 0.000000 12 C 3.957925 0.000000 13 C 3.474363 1.488550 0.000000 14 C 5.282290 1.342297 2.490503 0.000000 15 H 5.978586 2.140542 2.779241 1.080134 0.000000 16 H 5.905194 2.135078 3.489518 1.080734 1.801788 17 C 4.566122 2.491625 1.342931 2.958593 2.724365 18 H 4.756430 3.490755 2.137215 4.037231 3.747339 19 H 5.549409 2.777874 2.139292 2.722698 2.114664 16 17 18 19 16 H 0.000000 17 C 4.039238 0.000000 18 H 5.117960 1.079553 0.000000 19 H 3.749181 1.080010 1.799795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4905078 0.8940459 0.8355240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8870362348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 0.000057 0.000051 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) = -0.247570714271E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-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 -0.000031952 -0.000094007 0.000522274 2 6 -0.002482597 -0.000248325 0.003310554 3 6 -0.003405700 -0.000985374 0.003798441 4 6 -0.000449204 -0.000264242 0.000641230 5 1 -0.000500092 -0.000104286 0.000563960 6 1 -0.000312122 -0.000021180 0.000367818 7 8 0.003326686 0.001188699 -0.005682000 8 16 0.004837994 -0.000497496 -0.004877909 9 8 0.000981000 0.001541187 0.000068795 10 1 0.000041827 0.000005195 -0.000020263 11 1 0.000078361 -0.000018622 -0.000063173 12 6 -0.001530460 -0.000474844 0.001793428 13 6 -0.001201348 -0.000458041 0.001635121 14 6 0.000059969 0.000572514 -0.000755972 15 1 0.000181037 0.000077737 -0.000246190 16 1 -0.000033982 0.000068919 -0.000072502 17 6 0.000271693 -0.000261826 -0.000697928 18 1 0.000030139 -0.000011203 -0.000092400 19 1 0.000138751 -0.000014805 -0.000193285 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682000 RMS 0.001640218 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005109004 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 2.72866 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521866 -0.358599 1.765114 2 6 0 0.045337 0.823505 1.304740 3 6 0 -0.895592 -1.613247 0.244316 4 6 0 0.048059 -1.614481 1.213006 5 1 0 -1.167908 -2.524617 -0.289888 6 1 0 0.447225 1.772855 1.663383 7 8 0 0.717649 -0.783206 -1.318890 8 16 0 1.410821 0.363916 -0.840200 9 8 0 2.732220 0.526124 -0.350232 10 1 0 0.531775 -2.530548 1.545313 11 1 0 1.319797 -0.402557 2.508602 12 6 0 -1.650810 -0.392485 -0.108350 13 6 0 -1.133956 0.899205 0.420859 14 6 0 -2.782766 -0.490846 -0.823330 15 1 0 -3.405148 0.353010 -1.082590 16 1 0 -3.164381 -1.428608 -1.201352 17 6 0 -1.719677 2.081903 0.171979 18 1 0 -1.363837 3.018660 0.573596 19 1 0 -2.600701 2.195625 -0.442319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355136 0.000000 3 C 2.428200 2.819150 0.000000 4 C 1.451398 2.439713 1.352345 0.000000 5 H 3.430744 3.901887 1.090928 2.136729 0.000000 6 H 2.135185 1.091515 3.909296 3.440381 4.989207 7 O 3.119247 3.149120 2.394813 2.747702 2.765263 8 S 2.846038 2.583900 3.225662 3.160195 3.911050 9 O 3.184821 3.169654 4.253400 3.772350 4.951935 10 H 2.183065 3.397671 2.138086 1.087928 2.501384 11 H 1.091513 2.139337 3.391270 2.182807 4.303877 12 C 2.869065 2.520390 1.478171 2.474956 2.193659 13 C 2.476052 1.475705 2.529901 2.888472 3.496980 14 C 4.199776 3.775495 2.441532 3.663712 2.651142 15 H 4.902779 4.222150 3.453219 4.589708 3.730195 16 H 4.851108 4.653472 2.696563 4.022865 2.453142 17 C 3.676770 2.445810 3.786619 4.227515 4.662381 18 H 4.047403 2.709068 4.667146 4.885519 5.613548 19 H 4.598613 3.454916 4.229228 4.926757 4.935262 6 7 8 9 10 6 H 0.000000 7 O 3.937071 0.000000 8 S 3.030107 1.423208 0.000000 9 O 3.290924 2.590587 1.418617 0.000000 10 H 4.305852 3.360270 3.852443 4.216431 0.000000 11 H 2.491625 3.893221 3.436603 3.321192 2.465208 12 C 3.497068 2.688432 3.237488 4.484785 3.474132 13 C 2.192547 3.047240 2.890103 3.959935 3.975206 14 C 4.662716 3.547388 4.279846 5.627888 4.555989 15 H 4.939342 4.283022 4.822078 6.183332 5.542576 16 H 5.612466 3.937069 4.927074 6.270190 4.734977 17 C 2.648634 4.046245 3.711604 4.744738 5.313171 18 H 2.453490 4.729511 4.092092 4.883019 5.944013 19 H 3.728615 4.544585 4.427841 5.588896 6.008311 11 12 13 14 15 11 H 0.000000 12 C 3.958919 0.000000 13 C 3.474789 1.488510 0.000000 14 C 5.285886 1.342459 2.489744 0.000000 15 H 5.982695 2.140703 2.777949 1.080124 0.000000 16 H 5.909686 2.135206 3.488970 1.080708 1.801732 17 C 4.568452 2.491169 1.343051 2.956321 2.720997 18 H 4.759293 3.490461 2.137350 4.035021 3.743740 19 H 5.552368 2.777074 2.139421 2.719456 2.110050 16 17 18 19 16 H 0.000000 17 C 4.036941 0.000000 18 H 5.115720 1.079552 0.000000 19 H 3.745522 1.080045 1.799806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826649 0.8880607 0.8325282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4248307812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 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) = -0.340816469668E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-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 -0.000083630 -0.000116234 0.000497532 2 6 -0.002242232 -0.000273853 0.002966998 3 6 -0.003083781 -0.000850124 0.003476204 4 6 -0.000490267 -0.000243047 0.000653518 5 1 -0.000451056 -0.000082675 0.000522313 6 1 -0.000284842 -0.000026515 0.000334887 7 8 0.003097128 0.001085002 -0.005290483 8 16 0.004557891 -0.000447441 -0.004580362 9 8 0.000912722 0.001463787 0.000071950 10 1 0.000023216 0.000001212 -0.000008867 11 1 0.000064536 -0.000016686 -0.000054170 12 6 -0.001489749 -0.000429832 0.001714279 13 6 -0.001176600 -0.000415170 0.001574420 14 6 0.000071239 0.000500548 -0.000688555 15 1 0.000168706 0.000065400 -0.000221509 16 1 -0.000023456 0.000062085 -0.000074606 17 6 0.000265758 -0.000250096 -0.000628800 18 1 0.000035211 -0.000010846 -0.000091643 19 1 0.000129204 -0.000015513 -0.000173106 ------------------------------------------------------------------- Cartesian Forces: Max 0.005290483 RMS 0.001523965 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 = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005227400 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 = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 3.03190 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521427 -0.359016 1.767472 2 6 0 0.035236 0.822187 1.318009 3 6 0 -0.909532 -1.616860 0.260034 4 6 0 0.045667 -1.615712 1.216102 5 1 0 -1.192568 -2.531140 -0.263641 6 1 0 0.432508 1.771791 1.680989 7 8 0 0.728280 -0.779462 -1.336889 8 16 0 1.418573 0.363133 -0.848065 9 8 0 2.735395 0.531154 -0.349950 10 1 0 0.533055 -2.531041 1.545408 11 1 0 1.323600 -0.403645 2.506250 12 6 0 -1.657332 -0.394365 -0.100325 13 6 0 -1.139262 0.897107 0.428086 14 6 0 -2.782631 -0.488764 -0.826532 15 1 0 -3.397510 0.357716 -1.094968 16 1 0 -3.165530 -1.425546 -1.205614 17 6 0 -1.718514 2.080960 0.169197 18 1 0 -1.361738 3.018321 0.568559 19 1 0 -2.594692 2.195110 -0.451970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354119 0.000000 3 C 2.429442 2.821498 0.000000 4 C 1.452460 2.440050 1.351471 0.000000 5 H 3.432393 3.905627 1.090987 2.135620 0.000000 6 H 2.134414 1.091480 3.911923 3.441067 4.993763 7 O 3.139526 3.177118 2.435945 2.771829 2.812453 8 S 2.857867 2.610791 3.250897 3.171984 3.941627 9 O 3.190225 3.187107 4.274523 3.781030 4.981364 10 H 2.183378 3.397598 2.137515 1.088033 2.500086 11 H 1.091451 2.138799 3.391792 2.183277 4.304606 12 C 2.870001 2.521202 1.477686 2.474848 2.192826 13 C 2.475820 1.475473 2.530029 2.887781 3.497743 14 C 4.202677 3.775980 2.441664 3.666283 2.648857 15 H 4.905644 4.221604 3.453261 4.592486 3.728051 16 H 4.854934 4.654662 2.697082 4.026494 2.449945 17 C 3.677677 2.445387 3.786367 4.227733 4.662128 18 H 4.048470 2.708545 4.667396 4.886139 5.614062 19 H 4.599965 3.454601 4.228218 4.927101 4.933443 6 7 8 9 10 6 H 0.000000 7 O 3.962822 0.000000 8 S 3.058227 1.421611 0.000000 9 O 3.311673 2.592349 1.417875 0.000000 10 H 4.306141 3.378428 3.858640 4.221342 0.000000 11 H 2.491510 3.907091 3.442150 3.320376 2.464547 12 C 3.497534 2.714504 3.254859 4.496104 3.474423 13 C 2.192099 3.068181 2.907955 3.968907 3.974575 14 C 4.662069 3.559700 4.286759 5.631694 4.559689 15 H 4.937062 4.286472 4.822411 6.180426 5.546696 16 H 5.612603 3.949230 4.933681 6.275488 4.740229 17 C 2.647262 4.054271 3.718476 4.744335 5.313574 18 H 2.451663 4.735194 4.097190 4.880180 5.944736 19 H 3.727285 4.546791 4.429370 5.584710 6.009062 11 12 13 14 15 11 H 0.000000 12 C 3.959833 0.000000 13 C 3.475112 1.488461 0.000000 14 C 5.289216 1.342604 2.489049 0.000000 15 H 5.986428 2.140832 2.776747 1.080122 0.000000 16 H 5.913924 2.135336 3.488474 1.080682 1.801688 17 C 4.570507 2.490707 1.343155 2.954201 2.717851 18 H 4.761883 3.490159 2.137470 4.032972 3.740390 19 H 5.554962 2.776271 2.139530 2.716395 2.105702 16 17 18 19 16 H 0.000000 17 C 4.034792 0.000000 18 H 5.113639 1.079549 0.000000 19 H 3.742056 1.080077 1.799815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748773 0.8820440 0.8294675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9627788919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 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) = -0.426832028080E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136870 -0.000130435 0.000474843 2 6 -0.002010536 -0.000284240 0.002639112 3 6 -0.002791784 -0.000735335 0.003169064 4 6 -0.000535949 -0.000225649 0.000664289 5 1 -0.000404272 -0.000064350 0.000479187 6 1 -0.000256055 -0.000029727 0.000300549 7 8 0.002899200 0.000990694 -0.004914918 8 16 0.004266961 -0.000387866 -0.004276228 9 8 0.000843174 0.001371611 0.000071869 10 1 0.000006611 -0.000001911 0.000001889 11 1 0.000051437 -0.000015245 -0.000046043 12 6 -0.001426753 -0.000386070 0.001612891 13 6 -0.001129499 -0.000370845 0.001485639 14 6 0.000075217 0.000424681 -0.000608456 15 1 0.000155323 0.000053040 -0.000196927 16 1 -0.000015238 0.000054135 -0.000071861 17 6 0.000252605 -0.000236101 -0.000546361 18 1 0.000038251 -0.000011020 -0.000086890 19 1 0.000118176 -0.000015365 -0.000151647 ------------------------------------------------------------------- Cartesian Forces: Max 0.004914918 RMS 0.001410181 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005422202 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 = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 3.33514 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520674 -0.359572 1.769927 2 6 0 0.025400 0.820742 1.330796 3 6 0 -0.923275 -1.620246 0.275580 4 6 0 0.042855 -1.616945 1.219558 5 1 0 -1.216741 -2.537246 -0.237598 6 1 0 0.418211 1.770498 1.698101 7 8 0 0.739128 -0.775761 -1.355086 8 16 0 1.426453 0.362414 -0.856037 9 8 0 2.738591 0.536257 -0.349644 10 1 0 0.533420 -2.531671 1.546119 11 1 0 1.326915 -0.404739 2.504141 12 6 0 -1.664069 -0.396196 -0.092139 13 6 0 -1.144745 0.895042 0.435457 14 6 0 -2.782490 -0.486883 -0.829592 15 1 0 -3.389982 0.362045 -1.106978 16 1 0 -3.166376 -1.422709 -1.209967 17 6 0 -1.717341 2.080015 0.166607 18 1 0 -1.359335 3.017960 0.563474 19 1 0 -2.588802 2.194584 -0.461133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353246 0.000000 3 C 2.430506 2.823453 0.000000 4 C 1.453342 2.440286 1.350745 0.000000 5 H 3.433807 3.908818 1.091037 2.134675 0.000000 6 H 2.133742 1.091444 3.914115 3.441608 4.997665 7 O 3.160165 3.205026 2.477056 2.796637 2.859550 8 S 2.870085 2.637281 3.276082 3.184384 3.972023 9 O 3.195974 3.204094 4.295425 3.790207 5.010352 10 H 2.183635 3.397516 2.137036 1.088126 2.498948 11 H 1.091390 2.138336 3.392240 2.183668 4.305218 12 C 2.870843 2.521902 1.477258 2.474746 2.192112 13 C 2.475579 1.475261 2.530075 2.887090 3.498398 14 C 4.205307 3.776429 2.441843 3.668601 2.646888 15 H 4.908213 4.221136 3.453344 4.594947 3.726216 16 H 4.858433 4.655748 2.697661 4.029824 2.447197 17 C 3.678442 2.445047 3.786072 4.227825 4.661875 18 H 4.049406 2.708144 4.667546 4.886607 5.614478 19 H 4.601107 3.454346 4.227251 4.927280 4.931808 6 7 8 9 10 6 H 0.000000 7 O 3.988530 0.000000 8 S 3.085915 1.420179 0.000000 9 O 3.331783 2.594255 1.417167 0.000000 10 H 4.306393 3.397429 3.865693 4.227160 0.000000 11 H 2.491404 3.921324 3.448075 3.319999 2.463997 12 C 3.497916 2.741252 3.272668 4.507682 3.474637 13 C 2.191695 3.089758 2.926210 3.978117 3.973936 14 C 4.661491 3.572309 4.293857 5.635558 4.562940 15 H 4.935033 4.290188 4.822968 6.177647 5.550279 16 H 5.612726 3.961384 4.940244 6.280632 4.744923 17 C 2.646103 4.062665 3.725506 4.743948 5.313814 18 H 2.450146 4.740965 4.102140 4.877052 5.945294 19 H 3.726160 4.549420 4.431147 5.580644 6.009560 11 12 13 14 15 11 H 0.000000 12 C 3.960647 0.000000 13 C 3.475340 1.488405 0.000000 14 C 5.292233 1.342731 2.488428 0.000000 15 H 5.989763 2.140935 2.775659 1.080124 0.000000 16 H 5.917814 2.135461 3.488034 1.080659 1.801653 17 C 4.572260 2.490262 1.343245 2.952273 2.714989 18 H 4.764137 3.489864 2.137573 4.031120 3.737355 19 H 5.557172 2.775504 2.139622 2.713585 2.101715 16 17 18 19 16 H 0.000000 17 C 4.032831 0.000000 18 H 5.111755 1.079544 0.000000 19 H 3.738871 1.080104 1.799821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4671471 0.8759971 0.8263307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5004966498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 0.000061 0.000053 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) = -0.505878888799E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189132 -0.000139441 0.000456264 2 6 -0.001791145 -0.000283476 0.002330500 3 6 -0.002527327 -0.000637334 0.002879250 4 6 -0.000582411 -0.000211400 0.000675424 5 1 -0.000360713 -0.000049082 0.000436327 6 1 -0.000227044 -0.000031112 0.000266196 7 8 0.002729530 0.000904675 -0.004561611 8 16 0.003976827 -0.000322710 -0.003976966 9 8 0.000775603 0.001270829 0.000070191 10 1 -0.000008214 -0.000004468 0.000012248 11 1 0.000039129 -0.000014216 -0.000038314 12 6 -0.001348480 -0.000344672 0.001497686 13 6 -0.001066580 -0.000327859 0.001378517 14 6 0.000070862 0.000350092 -0.000521141 15 1 0.000141420 0.000041311 -0.000173152 16 1 -0.000009546 0.000045816 -0.000065512 17 6 0.000231838 -0.000220862 -0.000456681 18 1 0.000039270 -0.000011492 -0.000079206 19 1 0.000106113 -0.000014599 -0.000130019 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561611 RMS 0.001301289 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005632809 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 = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 3.63838 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519561 -0.360251 1.772509 2 6 0 0.015863 0.819198 1.343065 3 6 0 -0.936851 -1.623435 0.290950 4 6 0 0.039550 -1.618196 1.223414 5 1 0 -1.240391 -2.542947 -0.211859 6 1 0 0.404470 1.769013 1.714555 7 8 0 0.750287 -0.772093 -1.373520 8 16 0 1.434455 0.361779 -0.864114 9 8 0 2.741808 0.541395 -0.349316 10 1 0 0.532814 -2.532438 1.547532 11 1 0 1.329692 -0.405856 2.502313 12 6 0 -1.670965 -0.397971 -0.083868 13 6 0 -1.150345 0.893024 0.442878 14 6 0 -2.782385 -0.485230 -0.832436 15 1 0 -3.382635 0.365959 -1.118542 16 1 0 -3.167015 -1.420157 -1.214208 17 6 0 -1.716203 2.079069 0.164285 18 1 0 -1.356713 3.017554 0.558514 19 1 0 -2.583123 2.194067 -0.469671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352492 0.000000 3 C 2.431417 2.825079 0.000000 4 C 1.454077 2.440444 1.350139 0.000000 5 H 3.435012 3.911519 1.091079 2.133874 0.000000 6 H 2.133160 1.091407 3.915929 3.442030 5.000963 7 O 3.181249 3.232866 2.518269 2.822252 2.906575 8 S 2.882731 2.663320 3.301264 3.197473 4.002208 9 O 3.202106 3.220575 4.316128 3.799936 5.038846 10 H 2.183846 3.397427 2.136633 1.088209 2.497964 11 H 1.091332 2.137933 3.392616 2.183991 4.305719 12 C 2.871578 2.522504 1.476880 2.474631 2.191505 13 C 2.475319 1.475068 2.530065 2.886402 3.498955 14 C 4.207637 3.776841 2.442029 3.670620 2.645196 15 H 4.910468 4.220750 3.453435 4.597062 3.724650 16 H 4.861555 4.656722 2.698231 4.032775 2.444839 17 C 3.679036 2.444760 3.785759 4.227788 4.661642 18 H 4.050155 2.707813 4.667618 4.886903 5.614817 19 H 4.602017 3.454129 4.226355 4.927302 4.930385 6 7 8 9 10 6 H 0.000000 7 O 4.014102 0.000000 8 S 3.112990 1.418889 0.000000 9 O 3.351083 2.596228 1.416492 0.000000 10 H 4.306605 3.417404 3.873691 4.233926 0.000000 11 H 2.491315 3.935977 3.454427 3.320112 2.463528 12 C 3.498224 2.768688 3.290841 4.519450 3.474774 13 C 2.191339 3.111964 2.944764 3.987489 3.973295 14 C 4.660989 3.585365 4.301182 5.639510 4.565726 15 H 4.933272 4.294325 4.823806 6.175054 5.553323 16 H 5.612839 3.973742 4.946856 6.285690 4.749011 17 C 2.645133 4.071553 3.732738 4.743637 5.313891 18 H 2.448888 4.746960 4.107021 4.873745 5.945660 19 H 3.725215 4.552656 4.433260 5.576800 6.009827 11 12 13 14 15 11 H 0.000000 12 C 3.961355 0.000000 13 C 3.475477 1.488346 0.000000 14 C 5.294906 1.342842 2.487884 0.000000 15 H 5.992689 2.141017 2.774699 1.080129 0.000000 16 H 5.921292 2.135579 3.487649 1.080638 1.801625 17 C 4.573696 2.489850 1.343321 2.950564 2.712451 18 H 4.766011 3.489587 2.137659 4.029488 3.734680 19 H 5.558993 2.774804 2.139699 2.711077 2.098150 16 17 18 19 16 H 0.000000 17 C 4.031089 0.000000 18 H 5.110089 1.079539 0.000000 19 H 3.736025 1.080127 1.799826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594770 0.8699183 0.8231050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0374657026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 0.000053 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) = -0.578329340306E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238332 -0.000145358 0.000442692 2 6 -0.001585910 -0.000274783 0.002043045 3 6 -0.002287339 -0.000552926 0.002607210 4 6 -0.000626377 -0.000199758 0.000687576 5 1 -0.000320726 -0.000036547 0.000394701 6 1 -0.000198659 -0.000030972 0.000232752 7 8 0.002583054 0.000826154 -0.004232021 8 16 0.003695222 -0.000256046 -0.003689955 9 8 0.000711680 0.001166398 0.000068043 10 1 -0.000021363 -0.000006639 0.000022253 11 1 0.000027720 -0.000013538 -0.000030734 12 6 -0.001260541 -0.000306277 0.001375533 13 6 -0.000993423 -0.000287998 0.001261221 14 6 0.000058358 0.000280543 -0.000431276 15 1 0.000127336 0.000030680 -0.000150560 16 1 -0.000006255 0.000037704 -0.000056825 17 6 0.000203755 -0.000205129 -0.000364970 18 1 0.000038438 -0.000012046 -0.000069672 19 1 0.000093363 -0.000013460 -0.000109013 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232021 RMS 0.001198688 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005817015 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.94161 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518047 -0.361043 1.775253 2 6 0 0.006658 0.817579 1.354775 3 6 0 -0.950277 -1.626451 0.306129 4 6 0 0.035692 -1.619480 1.227716 5 1 0 -1.263481 -2.548255 -0.186522 6 1 0 0.391411 1.767376 1.730190 7 8 0 0.761840 -0.768454 -1.392220 8 16 0 1.442574 0.361248 -0.872296 9 8 0 2.745045 0.546532 -0.348963 10 1 0 0.531177 -2.533346 1.549745 11 1 0 1.331875 -0.407011 2.500824 12 6 0 -1.677966 -0.399687 -0.075582 13 6 0 -1.156003 0.891063 0.450266 14 6 0 -2.782363 -0.483820 -0.834995 15 1 0 -3.375544 0.369437 -1.129581 16 1 0 -3.167555 -1.417926 -1.218153 17 6 0 -1.715151 2.078122 0.162299 18 1 0 -1.353971 3.017082 0.553832 19 1 0 -2.577758 2.193571 -0.477463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351839 0.000000 3 C 2.432192 2.826422 0.000000 4 C 1.454692 2.440541 1.349632 0.000000 5 H 3.436030 3.913781 1.091111 2.133200 0.000000 6 H 2.132658 1.091369 3.917414 3.442355 5.003711 7 O 3.202859 3.260641 2.559667 2.848790 2.953528 8 S 2.895854 2.688855 3.326465 3.211332 4.032149 9 O 3.208661 3.236503 4.336635 3.810265 5.066791 10 H 2.184016 3.397327 2.136292 1.088283 2.497127 11 H 1.091275 2.137580 3.392925 2.184256 4.306115 12 C 2.872205 2.523017 1.476545 2.474491 2.190993 13 C 2.475037 1.474896 2.530015 2.885722 3.499423 14 C 4.209653 3.777217 2.442194 3.672320 2.643750 15 H 4.912404 4.220443 3.453513 4.598823 3.723318 16 H 4.864273 4.657582 2.698748 4.035306 2.442827 17 C 3.679446 2.444503 3.785444 4.227627 4.661443 18 H 4.050685 2.707514 4.667625 4.887022 5.615094 19 H 4.602694 3.453933 4.225551 4.927181 4.929187 6 7 8 9 10 6 H 0.000000 7 O 4.039442 0.000000 8 S 3.139280 1.417725 0.000000 9 O 3.369411 2.598206 1.415853 0.000000 10 H 4.306774 3.438490 3.882731 4.241692 0.000000 11 H 2.491246 3.951124 3.461274 3.320780 2.463122 12 C 3.498471 2.796816 3.309312 4.531346 3.474838 13 C 2.191032 3.134785 2.963525 3.996955 3.972658 14 C 4.660568 3.599013 4.308785 5.643589 4.568051 15 H 4.931782 4.299038 4.824990 6.172709 5.555844 16 H 5.612942 3.986510 4.953622 6.290742 4.752477 17 C 2.644324 4.081055 3.740224 4.743470 5.313815 18 H 2.447844 4.753320 4.111929 4.870378 5.945828 19 H 3.724424 4.556675 4.435805 5.573283 6.009891 11 12 13 14 15 11 H 0.000000 12 C 3.961953 0.000000 13 C 3.475532 1.488287 0.000000 14 C 5.297220 1.342936 2.487417 0.000000 15 H 5.995207 2.141083 2.773873 1.080135 0.000000 16 H 5.924324 2.135686 3.487319 1.080619 1.801603 17 C 4.574817 2.489480 1.343384 2.949082 2.710252 18 H 4.767490 3.489333 2.137726 4.028083 3.732380 19 H 5.560436 2.774188 2.139765 2.708896 2.095038 16 17 18 19 16 H 0.000000 17 C 4.029576 0.000000 18 H 5.108651 1.079534 0.000000 19 H 3.733550 1.080146 1.799831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518719 0.8638040 0.8197771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5731859166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 0.000058 0.000053 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) = -0.644617352737E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-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 -0.000282840 -0.000149538 0.000434056 2 6 -0.001395772 -0.000260680 0.001777822 3 6 -0.002068840 -0.000479605 0.002352626 4 6 -0.000665200 -0.000190230 0.000700369 5 1 -0.000284343 -0.000026452 0.000354817 6 1 -0.000171485 -0.000029615 0.000200866 7 8 0.002454168 0.000754472 -0.003924806 8 16 0.003427088 -0.000191483 -0.003419676 9 8 0.000652036 0.001062171 0.000066100 10 1 -0.000032858 -0.000008519 0.000031791 11 1 0.000017316 -0.000013154 -0.000023231 12 6 -0.001167346 -0.000271153 0.001251799 13 6 -0.000914595 -0.000252225 0.001140308 14 6 0.000038802 0.000218427 -0.000342689 15 1 0.000113311 0.000021438 -0.000129372 16 1 -0.000005031 0.000030210 -0.000046922 17 6 0.000169326 -0.000189400 -0.000275428 18 1 0.000036030 -0.000012507 -0.000059240 19 1 0.000080235 -0.000012157 -0.000089194 ------------------------------------------------------------------- Cartesian Forces: Max 0.003924806 RMS 0.001103075 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005944410 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 4.24483 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516099 -0.361941 1.778200 2 6 0 -0.002178 0.815904 1.365882 3 6 0 -0.963549 -1.629308 0.321086 4 6 0 0.031234 -1.620809 1.232507 5 1 0 -1.285964 -2.553181 -0.161698 6 1 0 0.379151 1.765624 1.744856 7 8 0 0.773851 -0.764840 -1.411202 8 16 0 1.450809 0.360834 -0.880589 9 8 0 2.748304 0.551638 -0.348581 10 1 0 0.528454 -2.534402 1.552853 11 1 0 1.333412 -0.408222 2.499741 12 6 0 -1.685025 -0.401342 -0.067347 13 6 0 -1.161669 0.889165 0.457546 14 6 0 -2.782474 -0.482657 -0.837208 15 1 0 -3.368787 0.372478 -1.140010 16 1 0 -3.168112 -1.416033 -1.221650 17 6 0 -1.714245 2.077174 0.160707 18 1 0 -1.351217 3.016532 0.549555 19 1 0 -2.572813 2.193098 -0.484402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351273 0.000000 3 C 2.432850 2.827525 0.000000 4 C 1.455205 2.440589 1.349205 0.000000 5 H 3.436884 3.915654 1.091134 2.132637 0.000000 6 H 2.132229 1.091330 3.918613 3.442597 5.005960 7 O 3.225066 3.288339 2.601285 2.876345 3.000377 8 S 2.909510 2.713834 3.351688 3.226031 4.061800 9 O 3.215675 3.251826 4.356929 3.821235 5.094129 10 H 2.184152 3.397217 2.136005 1.088348 2.496428 11 H 1.091221 2.137270 3.393172 2.184471 4.306419 12 C 2.872724 2.523451 1.476248 2.474321 2.190562 13 C 2.474733 1.474741 2.529937 2.885057 3.499809 14 C 4.211356 3.777554 2.442324 3.673699 2.642523 15 H 4.914027 4.220210 3.453566 4.600236 3.722193 16 H 4.866583 4.658327 2.699189 4.037405 2.441124 17 C 3.679674 2.444262 3.785138 4.227355 4.661282 18 H 4.050990 2.707223 4.667581 4.886975 5.615322 19 H 4.603148 3.453748 4.224847 4.926939 4.928213 6 7 8 9 10 6 H 0.000000 7 O 4.064449 0.000000 8 S 3.164625 1.416674 0.000000 9 O 3.386610 2.600144 1.415250 0.000000 10 H 4.306899 3.460808 3.892913 4.250510 0.000000 11 H 2.491198 3.966833 3.468698 3.322076 2.462763 12 C 3.498663 2.825623 3.328022 4.543311 3.474836 13 C 2.190771 3.158194 2.982412 4.006452 3.972031 14 C 4.660225 3.613384 4.316717 5.647835 4.569934 15 H 4.930553 4.304472 4.826587 6.170678 5.557872 16 H 5.613037 3.999882 4.960647 6.295869 4.755336 17 C 2.643653 4.091279 3.748025 4.743520 5.313605 18 H 2.446976 4.760174 4.116964 4.867076 5.945809 19 H 3.723764 4.561635 4.438884 5.570200 6.009785 11 12 13 14 15 11 H 0.000000 12 C 3.962442 0.000000 13 C 3.475515 1.488228 0.000000 14 C 5.299178 1.343016 2.487025 0.000000 15 H 5.997329 2.141134 2.773178 1.080142 0.000000 16 H 5.926901 2.135782 3.487041 1.080604 1.801585 17 C 4.575640 2.489157 1.343435 2.947826 2.708387 18 H 4.768584 3.489105 2.137775 4.026900 3.730447 19 H 5.561526 2.773665 2.139821 2.707045 2.092380 16 17 18 19 16 H 0.000000 17 C 4.028292 0.000000 18 H 5.107436 1.079530 0.000000 19 H 3.731453 1.080159 1.799835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4443389 0.8576517 0.8163340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1072926030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 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) = -0.705205098075E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321458 -0.000152739 0.000429537 2 6 -0.001221240 -0.000243112 0.001535526 3 6 -0.001869284 -0.000415548 0.002114988 4 6 -0.000696807 -0.000182281 0.000712643 5 1 -0.000251444 -0.000018478 0.000316969 6 1 -0.000145968 -0.000027354 0.000171024 7 8 0.002337422 0.000688961 -0.003637225 8 16 0.003175349 -0.000131822 -0.003168539 9 8 0.000596687 0.000961003 0.000064670 10 1 -0.000042697 -0.000010125 0.000040666 11 1 0.000008009 -0.000013005 -0.000015850 12 6 -0.001072308 -0.000239333 0.001130443 13 6 -0.000833748 -0.000220886 0.001020800 14 6 0.000013873 0.000164972 -0.000258393 15 1 0.000099542 0.000013717 -0.000109738 16 1 -0.000005441 0.000023594 -0.000036684 17 6 0.000130082 -0.000173970 -0.000191227 18 1 0.000032383 -0.000012758 -0.000048651 19 1 0.000067048 -0.000010837 -0.000070959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637225 RMS 0.001014656 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005997994 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 4.54805 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513693 -0.362945 1.781391 2 6 0 -0.010611 0.814193 1.376348 3 6 0 -0.976652 -1.632016 0.335781 4 6 0 0.026145 -1.622193 1.237826 5 1 0 -1.307790 -2.557734 -0.137502 6 1 0 0.367795 1.763796 1.758422 7 8 0 0.786361 -0.761255 -1.430459 8 16 0 1.459160 0.360547 -0.888999 9 8 0 2.751585 0.556687 -0.348165 10 1 0 0.524603 -2.535614 1.556938 11 1 0 1.334257 -0.409503 2.499133 12 6 0 -1.692096 -0.402932 -0.059221 13 6 0 -1.167297 0.887335 0.464656 14 6 0 -2.782771 -0.481733 -0.839023 15 1 0 -3.362443 0.375093 -1.149745 16 1 0 -3.168797 -1.414474 -1.224580 17 6 0 -1.713546 2.076220 0.159554 18 1 0 -1.348565 3.015898 0.545785 19 1 0 -2.568397 2.192641 -0.490401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350781 0.000000 3 C 2.433405 2.828419 0.000000 4 C 1.455635 2.440598 1.348846 0.000000 5 H 3.437594 3.917182 1.091148 2.132170 0.000000 6 H 2.131863 1.091291 3.919564 3.442770 5.007767 7 O 3.247920 3.315927 2.643113 2.904976 3.047055 8 S 2.923753 2.738214 3.376918 3.241631 4.091103 9 O 3.223181 3.266493 4.376980 3.832872 5.120793 10 H 2.184259 3.397098 2.135763 1.088407 2.495852 11 H 1.091167 2.136995 3.393366 2.184644 4.306641 12 C 2.873144 2.523815 1.475985 2.474122 2.190203 13 C 2.474412 1.474603 2.529838 2.884411 3.500119 14 C 4.212761 3.777852 2.442412 3.674773 2.641492 15 H 4.915353 4.220040 3.453588 4.601324 3.721251 16 H 4.868501 4.658962 2.699546 4.039089 2.439698 17 C 3.679739 2.444031 3.784849 4.226992 4.661160 18 H 4.051088 2.706928 4.667496 4.886782 5.615507 19 H 4.603405 3.453569 4.224243 4.926599 4.927447 6 7 8 9 10 6 H 0.000000 7 O 4.089015 0.000000 8 S 3.188890 1.415725 0.000000 9 O 3.402539 2.602007 1.414685 0.000000 10 H 4.306983 3.484452 3.904325 4.260421 0.000000 11 H 2.491170 3.983166 3.476782 3.324071 2.462442 12 C 3.498811 2.855073 3.346916 4.555289 3.474774 13 C 2.190552 3.182152 3.001360 4.015923 3.971420 14 C 4.659955 3.628585 4.325033 5.652287 4.571408 15 H 4.929564 4.310761 4.828670 6.169023 5.559449 16 H 5.613125 4.014020 4.968028 6.301151 4.757625 17 C 2.643098 4.102310 3.756203 4.743855 5.313286 18 H 2.446250 4.767635 4.122234 4.863959 5.945627 19 H 3.723215 4.567671 4.442596 5.567655 6.009546 11 12 13 14 15 11 H 0.000000 12 C 3.962831 0.000000 13 C 3.475436 1.488170 0.000000 14 C 5.300794 1.343083 2.486701 0.000000 15 H 5.999075 2.141174 2.772607 1.080148 0.000000 16 H 5.929038 2.135866 3.486810 1.080591 1.801569 17 C 4.576194 2.488879 1.343475 2.946781 2.706836 18 H 4.769327 3.488903 2.137808 4.025923 3.728857 19 H 5.562299 2.773233 2.139869 2.705507 2.090150 16 17 18 19 16 H 0.000000 17 C 4.027223 0.000000 18 H 5.106430 1.079528 0.000000 19 H 3.729716 1.080169 1.799839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368885 0.8514608 0.8127642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6396370074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 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) = -0.760558991362E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353461 -0.000155183 0.000427898 2 6 -0.001062599 -0.000223645 0.001316631 3 6 -0.001686645 -0.000359361 0.001893838 4 6 -0.000719749 -0.000175358 0.000722827 5 1 -0.000221850 -0.000012368 0.000281338 6 1 -0.000122452 -0.000024516 0.000143592 7 8 0.002228041 0.000628871 -0.003366069 8 16 0.002941426 -0.000078913 -0.002937547 9 8 0.000545329 0.000864872 0.000063775 10 1 -0.000050845 -0.000011428 0.000048606 11 1 -0.000000136 -0.000013022 -0.000008717 12 6 -0.000977988 -0.000210736 0.001014338 13 6 -0.000753755 -0.000193885 0.000906325 14 6 -0.000014477 0.000120471 -0.000180690 15 1 0.000086193 0.000007546 -0.000091766 16 1 -0.000006994 0.000017967 -0.000026807 17 6 0.000087952 -0.000158981 -0.000114556 18 1 0.000027862 -0.000012746 -0.000038481 19 1 0.000054149 -0.000009584 -0.000054536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366069 RMS 0.000933296 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005966120 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.85127 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510813 -0.364053 1.784863 2 6 0 -0.018611 0.812461 1.386144 3 6 0 -0.989564 -1.634581 0.350166 4 6 0 0.020411 -1.623642 1.243698 5 1 0 -1.328904 -2.561924 -0.114053 6 1 0 0.357423 1.761926 1.770781 7 8 0 0.799392 -0.757705 -1.449962 8 16 0 1.467628 0.360392 -0.897533 9 8 0 2.754885 0.561656 -0.347709 10 1 0 0.519606 -2.536984 1.562059 11 1 0 1.334376 -0.410869 2.499065 12 6 0 -1.699138 -0.404456 -0.051254 13 6 0 -1.172847 0.885574 0.471548 14 6 0 -2.783299 -0.481032 -0.840400 15 1 0 -3.356588 0.377309 -1.158710 16 1 0 -3.169709 -1.413230 -1.226855 17 6 0 -1.713114 2.075261 0.158872 18 1 0 -1.346123 3.015182 0.542596 19 1 0 -2.564605 2.192193 -0.495395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350353 0.000000 3 C 2.433870 2.829137 0.000000 4 C 1.455993 2.440576 1.348543 0.000000 5 H 3.438179 3.918410 1.091154 2.131786 0.000000 6 H 2.131552 1.091252 3.920303 3.442886 5.009189 7 O 3.271442 3.343359 2.685095 2.934700 3.093461 8 S 2.938634 2.761966 3.402126 3.258174 4.119996 9 O 3.231202 3.280462 4.396747 3.845185 5.146715 10 H 2.184341 3.396971 2.135559 1.088459 2.495388 11 H 1.091115 2.136751 3.393514 2.184781 4.306795 12 C 2.873471 2.524118 1.475750 2.473896 2.189905 13 C 2.474081 1.474480 2.529725 2.883790 3.500361 14 C 4.213889 3.778111 2.442460 3.675570 2.640636 15 H 4.916404 4.219920 3.453579 4.602118 3.720471 16 H 4.870058 4.659494 2.699820 4.040393 2.438523 17 C 3.679667 2.443808 3.784580 4.226563 4.661072 18 H 4.051008 2.706628 4.667382 4.886475 5.615656 19 H 4.603495 3.453395 4.223734 4.926190 4.926866 6 7 8 9 10 6 H 0.000000 7 O 4.113036 0.000000 8 S 3.211970 1.414870 0.000000 9 O 3.417085 2.603772 1.414158 0.000000 10 H 4.307028 3.509472 3.917031 4.271447 0.000000 11 H 2.491159 4.000165 3.485610 3.326826 2.462153 12 C 3.498923 2.885103 3.365945 4.567229 3.474662 13 C 2.190371 3.206602 3.020316 4.025318 3.970833 14 C 4.659749 3.644693 4.333779 5.656981 4.572519 15 H 4.928789 4.318014 4.831310 6.167804 5.560627 16 H 5.613208 4.029051 4.975851 6.306655 4.759403 17 C 2.642641 4.114210 3.764822 4.744538 5.312888 18 H 2.445641 4.775793 4.127842 4.861142 5.945317 19 H 3.722759 4.574885 4.447035 5.565738 6.009209 11 12 13 14 15 11 H 0.000000 12 C 3.963127 0.000000 13 C 3.475307 1.488113 0.000000 14 C 5.302094 1.343139 2.486438 0.000000 15 H 6.000474 2.141205 2.772147 1.080153 0.000000 16 H 5.930767 2.135941 3.486622 1.080580 1.801554 17 C 4.576520 2.488643 1.343506 2.945925 2.705563 18 H 4.769766 3.488725 2.137826 4.025129 3.727571 19 H 5.562803 2.772884 2.139912 2.704254 2.088307 16 17 18 19 16 H 0.000000 17 C 4.026348 0.000000 18 H 5.105610 1.079526 0.000000 19 H 3.728305 1.080175 1.799843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4295330 0.8452337 0.8090583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1703225615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 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) = -0.811132182645E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378460 -0.000156739 0.000427663 2 6 -0.000919995 -0.000203520 0.001121374 3 6 -0.001519294 -0.000310086 0.001688955 4 6 -0.000733143 -0.000168913 0.000729131 5 1 -0.000195356 -0.000007861 0.000248080 6 1 -0.000101221 -0.000021428 0.000118840 7 8 0.002122120 0.000573362 -0.003108378 8 16 0.002725751 -0.000033654 -0.002726661 9 8 0.000497519 0.000775006 0.000063268 10 1 -0.000057316 -0.000012376 0.000055364 11 1 -0.000007102 -0.000013127 -0.000001982 12 6 -0.000886442 -0.000185150 0.000905309 13 6 -0.000676802 -0.000170841 0.000799417 14 6 -0.000044206 0.000084575 -0.000111188 15 1 0.000073450 0.000002824 -0.000075555 16 1 -0.000009253 0.000013352 -0.000017717 17 6 0.000045042 -0.000144523 -0.000046782 18 1 0.000022829 -0.000012462 -0.000029067 19 1 0.000041878 -0.000008438 -0.000040071 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108378 RMS 0.000858630 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005853404 at pt 71 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 5.15447 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507455 -0.365265 1.788647 2 6 0 -0.026162 0.810722 1.395255 3 6 0 -1.002254 -1.637008 0.364193 4 6 0 0.014037 -1.625158 1.250134 5 1 0 -1.349254 -2.565762 -0.091461 6 1 0 0.348086 1.760046 1.781869 7 8 0 0.812939 -0.754198 -1.469659 8 16 0 1.476218 0.360369 -0.906205 9 8 0 2.758200 0.566528 -0.347207 10 1 0 0.513472 -2.538512 1.568247 11 1 0 1.333749 -0.412330 2.499593 12 6 0 -1.706115 -0.405913 -0.043489 13 6 0 -1.178290 0.883884 0.478185 14 6 0 -2.784101 -0.480533 -0.841313 15 1 0 -3.351288 0.379159 -1.166842 16 1 0 -3.170934 -1.412273 -1.228424 17 6 0 -1.713000 2.074294 0.158683 18 1 0 -1.343991 3.014388 0.540040 19 1 0 -2.561520 2.191742 -0.499347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349981 0.000000 3 C 2.434259 2.829705 0.000000 4 C 1.456293 2.440531 1.348287 0.000000 5 H 3.438657 3.919381 1.091153 2.131473 0.000000 6 H 2.131288 1.091213 3.920867 3.442954 5.010283 7 O 3.295625 3.370578 2.727140 2.965482 3.139470 8 S 2.954195 2.785082 3.427280 3.275681 4.148415 9 O 3.239747 3.293703 4.416184 3.858162 5.171830 10 H 2.184403 3.396837 2.135387 1.088507 2.495020 11 H 1.091065 2.136534 3.393623 2.184889 4.306894 12 C 2.873719 2.524366 1.475541 2.473650 2.189657 13 C 2.473746 1.474371 2.529601 2.883200 3.500541 14 C 4.214773 3.778333 2.442470 3.676124 2.639932 15 H 4.917212 4.219840 3.453543 4.602659 3.719830 16 H 4.871292 4.659934 2.700020 4.041362 2.437568 17 C 3.679490 2.443593 3.784331 4.226094 4.661009 18 H 4.050792 2.706327 4.667247 4.886088 5.615772 19 H 4.603455 3.453226 4.223309 4.925739 4.926439 6 7 8 9 10 6 H 0.000000 7 O 4.136417 0.000000 8 S 3.233808 1.414100 0.000000 9 O 3.430175 2.605428 1.413669 0.000000 10 H 4.307039 3.535863 3.931069 4.283578 0.000000 11 H 2.491159 4.017845 3.495257 3.330389 2.461892 12 C 3.499006 2.915630 3.385071 4.579083 3.474513 13 C 2.190222 3.231471 3.039245 4.034593 3.970276 14 C 4.659599 3.661749 4.342999 5.661941 4.573318 15 H 4.928195 4.326313 4.834573 6.167070 5.561464 16 H 5.613285 4.045059 4.984185 6.312435 4.760739 17 C 2.642264 4.127013 3.773941 4.745621 5.312441 18 H 2.445125 4.784713 4.133886 4.858724 5.944920 19 H 3.722380 4.583345 4.452279 5.564521 6.008812 11 12 13 14 15 11 H 0.000000 12 C 3.963342 0.000000 13 C 3.475140 1.488059 0.000000 14 C 5.303111 1.343184 2.486229 0.000000 15 H 6.001564 2.141227 2.771783 1.080158 0.000000 16 H 5.932130 2.136007 3.486471 1.080571 1.801540 17 C 4.576662 2.488443 1.343530 2.945232 2.704531 18 H 4.769961 3.488566 2.137832 4.024490 3.726542 19 H 5.563088 2.772604 2.139950 2.703245 2.086801 16 17 18 19 16 H 0.000000 17 C 4.025642 0.000000 18 H 5.104949 1.079526 0.000000 19 H 3.727178 1.080178 1.799847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222863 0.8389763 0.8052091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6996971035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 0.000051 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) = -0.857352191741E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.96D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-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 -0.000396447 -0.000157095 0.000427377 2 6 -0.000793420 -0.000183735 0.000949723 3 6 -0.001366021 -0.000266943 0.001500232 4 6 -0.000736687 -0.000162425 0.000729971 5 1 -0.000171738 -0.000004691 0.000217334 6 1 -0.000082478 -0.000018391 0.000096948 7 8 0.002016864 0.000521530 -0.002861877 8 16 0.002528015 0.000003882 -0.002535104 9 8 0.000452800 0.000692031 0.000062864 10 1 -0.000062129 -0.000012919 0.000060708 11 1 -0.000012901 -0.000013242 0.000004188 12 6 -0.000799195 -0.000162360 0.000804529 13 6 -0.000604519 -0.000151224 0.000701641 14 6 -0.000073420 0.000056475 -0.000050882 15 1 0.000061482 -0.000000586 -0.000061154 16 1 -0.000011807 0.000009695 -0.000009719 17 6 0.000003407 -0.000130660 0.000011450 18 1 0.000017619 -0.000011934 -0.000020632 19 1 0.000030574 -0.000007407 -0.000027597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861877 RMS 0.000790163 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005672285 at pt 71 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 5.45768 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503624 -0.366576 1.792763 2 6 0 -0.033262 0.808987 1.403687 3 6 0 -1.014693 -1.639303 0.377815 4 6 0 0.007049 -1.626742 1.257123 5 1 0 -1.368801 -2.569263 -0.069825 6 1 0 0.339796 1.758180 1.791664 7 8 0 0.826980 -0.750750 -1.489476 8 16 0 1.484933 0.360476 -0.915028 9 8 0 2.761525 0.571288 -0.346654 10 1 0 0.506241 -2.540190 1.575492 11 1 0 1.332368 -0.413892 2.500758 12 6 0 -1.712998 -0.407301 -0.035959 13 6 0 -1.183604 0.882266 0.484545 14 6 0 -2.785206 -0.480209 -0.841750 15 1 0 -3.346597 0.380683 -1.174096 16 1 0 -3.172535 -1.411565 -1.229267 17 6 0 -1.713246 2.073322 0.158993 18 1 0 -1.342252 3.013526 0.538147 19 1 0 -2.559198 2.191279 -0.502245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349657 0.000000 3 C 2.434584 2.830149 0.000000 4 C 1.456542 2.440467 1.348071 0.000000 5 H 3.439046 3.920137 1.091146 2.131220 0.000000 6 H 2.131062 1.091176 3.921288 3.442985 5.011108 7 O 3.320428 3.397527 2.769127 2.997242 3.184941 8 S 2.970472 2.807582 3.452346 3.294149 4.176306 9 O 3.248817 3.306210 4.435244 3.871767 5.196083 10 H 2.184448 3.396699 2.135244 1.088549 2.494733 11 H 1.091015 2.136339 3.393702 2.184972 4.306952 12 C 2.873899 2.524569 1.475354 2.473390 2.189452 13 C 2.473415 1.474272 2.529472 2.882646 3.500668 14 C 4.215445 3.778519 2.442449 3.676478 2.639360 15 H 4.917810 4.219787 3.453484 4.602991 3.719311 16 H 4.872249 4.660293 2.700159 4.042053 2.436807 17 C 3.679241 2.443389 3.784104 4.225609 4.660965 18 H 4.050482 2.706031 4.667099 4.885655 5.615858 19 H 4.603321 3.453065 4.222956 4.925270 4.926133 6 7 8 9 10 6 H 0.000000 7 O 4.159081 0.000000 8 S 3.254396 1.413406 0.000000 9 O 3.441785 2.606970 1.413215 0.000000 10 H 4.307019 3.563565 3.946440 4.296772 0.000000 11 H 2.491167 4.036194 3.505784 3.334791 2.461655 12 C 3.499068 2.946550 3.404263 4.590809 3.474336 13 C 2.190099 3.256678 3.058130 4.043717 3.969754 14 C 4.659495 3.679759 4.352724 5.667185 4.573861 15 H 4.927751 4.335706 4.838513 6.166859 5.562022 16 H 5.613357 4.062081 4.993084 6.318527 4.761707 17 C 2.641952 4.140722 3.783610 4.747142 5.311975 18 H 2.444685 4.794433 4.140454 4.856787 5.944473 19 H 3.722064 4.593077 4.458388 5.564052 6.008386 11 12 13 14 15 11 H 0.000000 12 C 3.963488 0.000000 13 C 3.474947 1.488007 0.000000 14 C 5.303883 1.343221 2.486066 0.000000 15 H 6.002385 2.141243 2.771501 1.080161 0.000000 16 H 5.933177 2.136066 3.486353 1.080564 1.801526 17 C 4.576665 2.488271 1.343547 2.944674 2.703700 18 H 4.769972 3.488424 2.137828 4.023979 3.725726 19 H 5.563204 2.772380 2.139983 2.702441 2.085579 16 17 18 19 16 H 0.000000 17 C 4.025075 0.000000 18 H 5.104421 1.079526 0.000000 19 H 3.726289 1.080178 1.799850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151628 0.8326973 0.8012123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2283056710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000306 -0.000097 0.000292 Rot= 1.000000 0.000068 0.000038 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) = -0.899613181156E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407669 -0.000155865 0.000425792 2 6 -0.000682666 -0.000165042 0.000801275 3 6 -0.001225828 -0.000229322 0.001327664 4 6 -0.000730677 -0.000155516 0.000724099 5 1 -0.000150757 -0.000002578 0.000189216 6 1 -0.000066329 -0.000015641 0.000077993 7 8 0.001910595 0.000472539 -0.002625203 8 16 0.002347423 0.000034209 -0.002361621 9 8 0.000410789 0.000616113 0.000062250 10 1 -0.000065343 -0.000013025 0.000064486 11 1 -0.000017580 -0.000013295 0.000009644 12 6 -0.000717445 -0.000142149 0.000712591 13 6 -0.000538089 -0.000134444 0.000613909 14 6 -0.000100469 0.000035191 -0.000000216 15 1 0.000050452 -0.000002885 -0.000048579 16 1 -0.000014328 0.000006889 -0.000002953 17 6 -0.000035101 -0.000117476 0.000059993 18 1 0.000012526 -0.000011214 -0.000013270 19 1 0.000020498 -0.000006487 -0.000017070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625203 RMS 0.000727358 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 = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005447393 at pt 71 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 5.76089 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499336 -0.367982 1.797224 2 6 0 -0.039924 0.807264 1.411466 3 6 0 -1.026855 -1.641468 0.390994 4 6 0 -0.000513 -1.628388 1.264639 5 1 0 -1.387514 -2.572444 -0.049219 6 1 0 0.332527 1.756346 1.800197 7 8 0 0.841472 -0.747378 -1.509328 8 16 0 1.493782 0.360708 -0.924021 9 8 0 2.764851 0.575927 -0.346048 10 1 0 0.497982 -2.542004 1.583748 11 1 0 1.330245 -0.415559 2.502584 12 6 0 -1.719765 -0.408621 -0.028687 13 6 0 -1.188781 0.880716 0.490623 14 6 0 -2.786635 -0.480031 -0.841715 15 1 0 -3.342553 0.381925 -1.180453 16 1 0 -3.174553 -1.411067 -1.229395 17 6 0 -1.713879 2.072345 0.159799 18 1 0 -1.340968 3.012607 0.536926 19 1 0 -2.557666 2.190800 -0.504110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349375 0.000000 3 C 2.434854 2.830492 0.000000 4 C 1.456751 2.440392 1.347888 0.000000 5 H 3.439362 3.920717 1.091136 2.131017 0.000000 6 H 2.130869 1.091141 3.921596 3.442988 5.011716 7 O 3.345787 3.424151 2.810919 3.029853 3.229731 8 S 2.987489 2.829517 3.477296 3.313556 4.203633 9 O 3.258395 3.318002 4.453887 3.885944 5.219433 10 H 2.184479 3.396560 2.135124 1.088587 2.494514 11 H 1.090966 2.136165 3.393757 2.185036 4.306979 12 C 2.874024 2.524734 1.475185 2.473126 2.189279 13 C 2.473094 1.474184 2.529340 2.882132 3.500749 14 C 4.215942 3.778674 2.442404 3.676673 2.638898 15 H 4.918235 4.219752 3.453407 4.603157 3.718893 16 H 4.872978 4.660583 2.700250 4.042518 2.436210 17 C 3.678951 2.443200 3.783895 4.225129 4.660930 18 H 4.050117 2.705748 4.666945 4.885204 5.615917 19 H 4.603126 3.452916 4.222662 4.924804 4.925919 6 7 8 9 10 6 H 0.000000 7 O 4.180983 0.000000 8 S 3.273787 1.412780 0.000000 9 O 3.451950 2.608399 1.412795 0.000000 10 H 4.306975 3.592462 3.963112 4.310951 0.000000 11 H 2.491177 4.055175 3.517238 3.340036 2.461441 12 C 3.499114 2.977749 3.423503 4.602373 3.474143 13 C 2.189997 3.282136 3.076974 4.052668 3.969270 14 C 4.659426 3.698694 4.362979 5.672719 4.574201 15 H 4.927425 4.346210 4.843175 6.167192 5.562362 16 H 5.613425 4.080110 5.002578 6.324948 4.762383 17 C 2.641692 4.155315 3.793871 4.749123 5.311513 18 H 2.444306 4.804965 4.147619 4.855389 5.944011 19 H 3.721800 4.604073 4.465399 5.564349 6.007958 11 12 13 14 15 11 H 0.000000 12 C 3.963577 0.000000 13 C 3.474739 1.487957 0.000000 14 C 5.304451 1.343252 2.485940 0.000000 15 H 6.002981 2.141253 2.771285 1.080164 0.000000 16 H 5.933962 2.136119 3.486262 1.080557 1.801511 17 C 4.576571 2.488122 1.343559 2.944225 2.703031 18 H 4.769855 3.488295 2.137817 4.023571 3.725079 19 H 5.563198 2.772200 2.140014 2.701803 2.084590 16 17 18 19 16 H 0.000000 17 C 4.024623 0.000000 18 H 5.104000 1.079527 0.000000 19 H 3.725592 1.080177 1.799854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081754 0.8264074 0.7970659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7568167374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 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) = -0.938272516038E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.57D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-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 -0.000412635 -0.000152811 0.000421994 2 6 -0.000587257 -0.000147915 0.000675165 3 6 -0.001097938 -0.000196666 0.001171140 4 6 -0.000715800 -0.000147898 0.000710839 5 1 -0.000132193 -0.000001272 0.000163805 6 1 -0.000052799 -0.000013338 0.000061977 7 8 0.001802639 0.000425599 -0.002397976 8 16 0.002182947 0.000058283 -0.002204612 9 8 0.000371162 0.000547101 0.000061124 10 1 -0.000067055 -0.000012710 0.000066629 11 1 -0.000021214 -0.000013230 0.000014287 12 6 -0.000642071 -0.000124267 0.000629749 13 6 -0.000478237 -0.000119942 0.000536542 14 6 -0.000124044 0.000019637 0.000040851 15 1 0.000040500 -0.000004286 -0.000037786 16 1 -0.000016566 0.000004818 0.000002535 17 6 -0.000069078 -0.000105071 0.000099154 18 1 0.000007782 -0.000010362 -0.000007000 19 1 0.000011855 -0.000005668 -0.000008416 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397976 RMS 0.000669688 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005205444 at pt 71 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.06409 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494614 -0.369473 1.802032 2 6 0 -0.046182 0.805558 1.418643 3 6 0 -1.038720 -1.643510 0.403701 4 6 0 -0.008592 -1.630088 1.272632 5 1 0 -1.405382 -2.575327 -0.029688 6 1 0 0.326209 1.754555 1.807546 7 8 0 0.856362 -0.744106 -1.529120 8 16 0 1.502774 0.361058 -0.933206 9 8 0 2.768171 0.580436 -0.345388 10 1 0 0.488792 -2.543934 1.592930 11 1 0 1.327405 -0.417327 2.505075 12 6 0 -1.726403 -0.409873 -0.021683 13 6 0 -1.193820 0.879234 0.496426 14 6 0 -2.788396 -0.479971 -0.841226 15 1 0 -3.339172 0.382929 -1.185915 16 1 0 -3.177005 -1.410738 -1.228843 17 6 0 -1.714912 2.071368 0.161084 18 1 0 -1.340180 3.011644 0.536371 19 1 0 -2.556919 2.190303 -0.504990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349128 0.000000 3 C 2.435080 2.830755 0.000000 4 C 1.456925 2.440308 1.347733 0.000000 5 H 3.439618 3.921157 1.091123 2.130854 0.000000 6 H 2.130701 1.091108 3.921818 3.442968 5.012157 7 O 3.371615 3.450413 2.852378 3.063155 3.273706 8 S 3.005260 2.850972 3.502114 3.333857 4.230374 9 O 3.268455 3.329124 4.472079 3.900617 5.241856 10 H 2.184499 3.396420 2.135022 1.088621 2.494348 11 H 1.090917 2.136007 3.393795 2.185084 4.306984 12 C 2.874106 2.524867 1.475033 2.472863 2.189134 13 C 2.472789 1.474104 2.529208 2.881658 3.500791 14 C 4.216299 3.778800 2.442342 3.676748 2.638529 15 H 4.918521 4.219729 3.453319 4.603200 3.718559 16 H 4.873522 4.660815 2.700305 4.042812 2.435751 17 C 3.678644 2.443028 3.783705 4.224670 4.660899 18 H 4.049731 2.705484 4.666791 4.884760 5.615951 19 H 4.602897 3.452779 4.222414 4.924358 4.925767 6 7 8 9 10 6 H 0.000000 7 O 4.202108 0.000000 8 S 3.292091 1.412214 0.000000 9 O 3.460760 2.609722 1.412405 0.000000 10 H 4.306913 3.622387 3.981017 4.326007 0.000000 11 H 2.491186 4.074726 3.529648 3.346114 2.461247 12 C 3.499149 3.009112 3.442789 4.613751 3.473943 13 C 2.189911 3.307765 3.095799 4.061441 3.968826 14 C 4.659385 3.718498 4.373778 5.678535 4.574388 15 H 4.927188 4.357809 4.848585 6.168074 5.562537 16 H 5.613488 4.099099 5.012683 6.331697 4.762835 17 C 2.641473 4.170747 3.804752 4.751571 5.311074 18 H 2.443974 4.816296 4.155436 4.854567 5.943559 19 H 3.721576 4.616285 4.473323 5.565405 6.007548 11 12 13 14 15 11 H 0.000000 12 C 3.963622 0.000000 13 C 3.474523 1.487910 0.000000 14 C 5.304854 1.343278 2.485845 0.000000 15 H 6.003395 2.141260 2.771124 1.080167 0.000000 16 H 5.934536 2.136168 3.486194 1.080551 1.801494 17 C 4.576416 2.487990 1.343568 2.943862 2.702491 18 H 4.769659 3.488175 2.137800 4.023242 3.724564 19 H 5.563111 2.772050 2.140042 2.701296 2.083790 16 17 18 19 16 H 0.000000 17 C 4.024261 0.000000 18 H 5.103662 1.079528 0.000000 19 H 3.725046 1.080175 1.799858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013348 0.8201185 0.7927700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2859374184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 0.000028 0.000047 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) = -0.973651019450E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411989 -0.000147845 0.000415423 2 6 -0.000506506 -0.000132598 0.000570166 3 6 -0.000981679 -0.000168443 0.001030394 4 6 -0.000693127 -0.000139476 0.000690120 5 1 -0.000115815 -0.000000541 0.000141115 6 1 -0.000041792 -0.000011541 0.000048800 7 8 0.001693234 0.000380190 -0.002180612 8 16 0.002033332 0.000077121 -0.002062351 9 8 0.000333713 0.000484644 0.000059247 10 1 -0.000067390 -0.000012019 0.000067175 11 1 -0.000023896 -0.000013013 0.000018057 12 6 -0.000573576 -0.000108477 0.000555898 13 6 -0.000425332 -0.000107213 0.000469451 14 6 -0.000143264 0.000008767 0.000072793 15 1 0.000031723 -0.000004994 -0.000028694 16 1 -0.000018348 0.000003348 0.000006779 17 6 -0.000097572 -0.000093535 0.000129529 18 1 0.000003558 -0.000009437 -0.000001799 19 1 0.000004728 -0.000004940 -0.000001492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180612 RMS 0.000616686 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004973087 at pt 71 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.36730 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489485 -0.371039 1.807178 2 6 0 -0.052086 0.803875 1.425288 3 6 0 -1.050275 -1.645433 0.415921 4 6 0 -0.017119 -1.631827 1.281040 5 1 0 -1.422411 -2.577933 -0.011253 6 1 0 0.320736 1.752809 1.813839 7 8 0 0.871592 -0.740959 -1.548757 8 16 0 1.511919 0.361518 -0.942607 9 8 0 2.771476 0.584811 -0.344675 10 1 0 0.478791 -2.545954 1.602924 11 1 0 1.323884 -0.419187 2.508218 12 6 0 -1.732908 -0.411059 -0.014944 13 6 0 -1.198733 0.877815 0.501977 14 6 0 -2.790485 -0.480000 -0.840311 15 1 0 -3.336452 0.383738 -1.190511 16 1 0 -3.179885 -1.410537 -1.227670 17 6 0 -1.716343 2.070396 0.162827 18 1 0 -1.339906 3.010649 0.536464 19 1 0 -2.556927 2.189793 -0.504956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348912 0.000000 3 C 2.435270 2.830956 0.000000 4 C 1.457071 2.440220 1.347601 0.000000 5 H 3.439828 3.921487 1.091108 2.130724 0.000000 6 H 2.130552 1.091076 3.921977 3.442933 5.012469 7 O 3.397815 3.476296 2.893372 3.096967 3.316751 8 S 3.023794 2.872058 3.526796 3.354994 4.256534 9 O 3.278964 3.339650 4.489797 3.915698 5.263345 10 H 2.184511 3.396283 2.134937 1.088652 2.494224 11 H 1.090870 2.135864 3.393820 2.185120 4.306977 12 C 2.874155 2.524974 1.474894 2.472607 2.189010 13 C 2.472502 1.474031 2.529076 2.881224 3.500804 14 C 4.216548 3.778902 2.442270 3.676738 2.638235 15 H 4.918702 4.219713 3.453226 4.603156 3.718293 16 H 4.873924 4.661001 2.700334 4.042980 2.435405 17 C 3.678339 2.442874 3.783529 4.224242 4.660865 18 H 4.049346 2.705243 4.666639 4.884337 5.615963 19 H 4.602657 3.452656 4.222200 4.923940 4.925655 6 7 8 9 10 6 H 0.000000 7 O 4.222485 0.000000 8 S 3.309472 1.411699 0.000000 9 O 3.468361 2.610945 1.412043 0.000000 10 H 4.306836 3.653134 4.000059 4.341801 0.000000 11 H 2.491192 4.094771 3.543029 3.352990 2.461072 12 C 3.499176 3.040532 3.462129 4.624928 3.473742 13 C 2.189837 3.333495 3.114646 4.070041 3.968421 14 C 4.659362 3.739092 4.385123 5.684619 4.574465 15 H 4.927017 4.370460 4.854755 6.169493 5.562594 16 H 5.613545 4.118968 5.023392 6.338753 4.763123 17 C 2.641287 4.186961 3.816270 4.754475 5.310667 18 H 2.443682 4.828398 4.163946 4.854334 5.943133 19 H 3.721386 4.629640 4.482146 5.567183 6.007165 11 12 13 14 15 11 H 0.000000 12 C 3.963634 0.000000 13 C 3.474308 1.487866 0.000000 14 C 5.305127 1.343299 2.485774 0.000000 15 H 6.003667 2.141264 2.771005 1.080169 0.000000 16 H 5.934945 2.136212 3.486143 1.080545 1.801477 17 C 4.576228 2.487870 1.343575 2.943567 2.702053 18 H 4.769420 3.488063 2.137779 4.022974 3.724150 19 H 5.562975 2.771921 2.140068 2.700890 2.083141 16 17 18 19 16 H 0.000000 17 C 4.023970 0.000000 18 H 5.103389 1.079530 0.000000 19 H 3.724616 1.080172 1.799861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3946487 0.8138423 0.7883266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8163361718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000378 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 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) = -0.100603601987E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-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 -0.000406505 -0.000141096 0.000405961 2 6 -0.000439439 -0.000119091 0.000484582 3 6 -0.000876395 -0.000144128 0.000904856 4 6 -0.000663965 -0.000130274 0.000662485 5 1 -0.000101404 -0.000000193 0.000121095 6 1 -0.000033143 -0.000010223 0.000038308 7 8 0.001583260 0.000336020 -0.001974090 8 16 0.001897261 0.000091694 -0.001933105 9 8 0.000298296 0.000428286 0.000056464 10 1 -0.000066502 -0.000011041 0.000066255 11 1 -0.000025735 -0.000012628 0.000020952 12 6 -0.000512184 -0.000094545 0.000490757 13 6 -0.000379396 -0.000095860 0.000412236 14 6 -0.000157653 0.000001620 0.000096384 15 1 0.000024158 -0.000005198 -0.000021171 16 1 -0.000019581 0.000002357 0.000009866 17 6 -0.000120134 -0.000082911 0.000151907 18 1 -0.000000059 -0.000008491 0.000002419 19 1 -0.000000881 -0.000004295 0.000003839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974090 RMS 0.000567956 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004775107 at pt 71 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 6.67052 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483981 -0.372666 1.812649 2 6 0 -0.057702 0.802215 1.431490 3 6 0 -1.061514 -1.647243 0.427649 4 6 0 -0.026019 -1.633591 1.289791 5 1 0 -1.438617 -2.580285 0.006095 6 1 0 0.315971 1.751108 1.819241 7 8 0 0.887102 -0.737969 -1.568149 8 16 0 1.521229 0.362083 -0.952248 9 8 0 2.774756 0.589047 -0.343915 10 1 0 0.468114 -2.548036 1.613588 11 1 0 1.319727 -0.421129 2.511987 12 6 0 -1.739284 -0.412180 -0.008461 13 6 0 -1.203544 0.876456 0.507313 14 6 0 -2.792888 -0.480094 -0.839008 15 1 0 -3.334374 0.384394 -1.194286 16 1 0 -3.183166 -1.410428 -1.225951 17 6 0 -1.718158 2.069434 0.164994 18 1 0 -1.340144 3.009634 0.537173 19 1 0 -2.557629 2.189274 -0.504102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348720 0.000000 3 C 2.435432 2.831109 0.000000 4 C 1.457193 2.440129 1.347488 0.000000 5 H 3.440001 3.921733 1.091093 2.130619 0.000000 6 H 2.130420 1.091045 3.922089 3.442886 5.012688 7 O 3.424288 3.501807 2.933784 3.131094 3.358771 8 S 3.043090 2.892914 3.551347 3.376897 4.282130 9 O 3.289880 3.349675 4.507024 3.931088 5.283908 10 H 2.184517 3.396148 2.134864 1.088679 2.494132 11 H 1.090822 2.135732 3.393837 2.185146 4.306961 12 C 2.874180 2.525061 1.474769 2.472363 2.188902 13 C 2.472236 1.473965 2.528948 2.880829 3.500792 14 C 4.216716 3.778984 2.442194 3.676670 2.638002 15 H 4.918804 4.219698 3.453130 4.603054 3.718081 16 H 4.874219 4.661149 2.700349 4.043061 2.435150 17 C 3.678048 2.442739 3.783366 4.223849 4.660824 18 H 4.048979 2.705026 4.666491 4.883943 5.615954 19 H 4.602420 3.452548 4.222012 4.923556 4.925565 6 7 8 9 10 6 H 0.000000 7 O 4.242181 0.000000 8 S 3.326137 1.411228 0.000000 9 O 3.474946 2.612079 1.411705 0.000000 10 H 4.306749 3.684473 4.020119 4.358177 0.000000 11 H 2.491192 4.115223 3.557380 3.360617 2.460915 12 C 3.499197 3.071916 3.481546 4.635897 3.473547 13 C 2.189771 3.359272 3.133574 4.078488 3.968052 14 C 4.659350 3.760381 4.397009 5.690943 4.574467 15 H 4.926892 4.384099 4.861683 6.171424 5.562573 16 H 5.613596 4.139611 5.034684 6.346079 4.763295 17 C 2.641125 4.203888 3.828435 4.757816 5.310296 18 H 2.443420 4.841233 4.173172 4.854684 5.942741 19 H 3.721221 4.644041 4.491831 5.569624 6.006816 11 12 13 14 15 11 H 0.000000 12 C 3.963620 0.000000 13 C 3.474096 1.487825 0.000000 14 C 5.305304 1.343317 2.485723 0.000000 15 H 6.003830 2.141266 2.770920 1.080170 0.000000 16 H 5.935229 2.136253 3.486108 1.080539 1.801458 17 C 4.576027 2.487758 1.343579 2.943324 2.701695 18 H 4.769166 3.487957 2.137756 4.022753 3.723814 19 H 5.562813 2.771807 2.140093 2.700562 2.082614 16 17 18 19 16 H 0.000000 17 C 4.023732 0.000000 18 H 5.103165 1.079531 0.000000 19 H 3.724274 1.080168 1.799865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3881206 0.8075896 0.7837393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3485852564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 0.000020 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) = -0.103568607846E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397055 -0.000132835 0.000393885 2 6 -0.000384858 -0.000107232 0.000416440 3 6 -0.000781419 -0.000123213 0.000793703 4 6 -0.000629725 -0.000120455 0.000628928 5 1 -0.000088746 -0.000000079 0.000103606 6 1 -0.000026606 -0.000009292 0.000030268 7 8 0.001474010 0.000293035 -0.001779650 8 16 0.001773431 0.000102766 -0.001815249 9 8 0.000264786 0.000377556 0.000052704 10 1 -0.000064556 -0.000009878 0.000064067 11 1 -0.000026849 -0.000012090 0.000023030 12 6 -0.000457759 -0.000082234 0.000433817 13 6 -0.000340151 -0.000085576 0.000364197 14 6 -0.000167159 -0.000002652 0.000112640 15 1 0.000017789 -0.000005049 -0.000015057 16 1 -0.000020238 0.000001725 0.000011918 17 6 -0.000136803 -0.000073209 0.000167260 18 1 -0.000003028 -0.000007567 0.000005731 19 1 -0.000005064 -0.000003721 0.000007760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815249 RMS 0.000523182 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004632116 at pt 71 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 6.97374 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478133 -0.374338 1.818428 2 6 0 -0.063105 0.800581 1.437355 3 6 0 -1.072436 -1.648942 0.438890 4 6 0 -0.035214 -1.635361 1.298803 5 1 0 -1.454027 -2.582406 0.022380 6 1 0 0.311752 1.749446 1.823945 7 8 0 0.902832 -0.735166 -1.587218 8 16 0 1.530717 0.362743 -0.962158 9 8 0 2.778001 0.593142 -0.343114 10 1 0 0.456908 -2.550151 1.624766 11 1 0 1.314985 -0.423135 2.516347 12 6 0 -1.745540 -0.413237 -0.002212 13 6 0 -1.208280 0.875157 0.512476 14 6 0 -2.795580 -0.480227 -0.837361 15 1 0 -3.332904 0.384932 -1.197296 16 1 0 -3.186804 -1.410377 -1.223773 17 6 0 -1.720334 2.068489 0.167552 18 1 0 -1.340879 3.008612 0.538461 19 1 0 -2.558948 2.188757 -0.502534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348550 0.000000 3 C 2.435571 2.831227 0.000000 4 C 1.457298 2.440039 1.347392 0.000000 5 H 3.440145 3.921915 1.091076 2.130535 0.000000 6 H 2.130298 1.091016 3.922167 3.442831 5.012839 7 O 3.450940 3.526981 2.973514 3.165343 3.399689 8 S 3.063148 2.913697 3.575782 3.399486 4.307193 9 O 3.301162 3.359313 4.523753 3.946682 5.303561 10 H 2.184518 3.396018 2.134800 1.088704 2.494064 11 H 1.090776 2.135611 3.393848 2.185164 4.306942 12 C 2.874190 2.525133 1.474655 2.472133 2.188808 13 C 2.471991 1.473903 2.528822 2.880468 3.500761 14 C 4.216826 3.779050 2.442117 3.676568 2.637817 15 H 4.918850 4.219685 3.453037 4.602918 3.717914 16 H 4.874436 4.661269 2.700354 4.043084 2.434967 17 C 3.677778 2.442622 3.783212 4.223490 4.660775 18 H 4.048638 2.704833 4.666346 4.883582 5.615926 19 H 4.602193 3.452454 4.221840 4.923203 4.925483 6 7 8 9 10 6 H 0.000000 7 O 4.261303 0.000000 8 S 3.342333 1.410796 0.000000 9 O 3.480742 2.613132 1.411388 0.000000 10 H 4.306655 3.716162 4.041063 4.374965 0.000000 11 H 2.491186 4.135998 3.572693 3.368939 2.460774 12 C 3.499214 3.103185 3.501071 4.646659 3.473361 13 C 2.189710 3.385063 3.152652 4.086809 3.967716 14 C 4.659346 3.782265 4.409424 5.697474 4.574422 15 H 4.926796 4.398649 4.869352 6.173827 5.562501 16 H 5.613641 4.160904 5.046524 6.353625 4.763391 17 C 2.640985 4.221457 3.841243 4.761559 5.309962 18 H 2.443186 4.854753 4.183126 4.855599 5.942385 19 H 3.721077 4.659376 4.502326 5.572650 6.006500 11 12 13 14 15 11 H 0.000000 12 C 3.963590 0.000000 13 C 3.473892 1.487787 0.000000 14 C 5.305408 1.343334 2.485688 0.000000 15 H 6.003914 2.141267 2.770861 1.080171 0.000000 16 H 5.935423 2.136291 3.486084 1.080532 1.801438 17 C 4.575827 2.487654 1.343583 2.943120 2.701400 18 H 4.768913 3.487855 2.137730 4.022566 3.723536 19 H 5.562641 2.771702 2.140116 2.700293 2.082184 16 17 18 19 16 H 0.000000 17 C 4.023534 0.000000 18 H 5.102977 1.079533 0.000000 19 H 3.723997 1.080163 1.799868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817497 0.8013697 0.7790130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8831301919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000419 -0.000107 0.000411 Rot= 1.000000 0.000054 0.000017 0.000043 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) = -0.106283632525E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384521 -0.000123474 0.000379723 2 6 -0.000341423 -0.000096745 0.000363570 3 6 -0.000695984 -0.000105204 0.000695820 4 6 -0.000591830 -0.000110222 0.000590800 5 1 -0.000077651 -0.000000104 0.000088453 6 1 -0.000021890 -0.000008624 0.000024404 7 8 0.001366930 0.000251396 -0.001598496 8 16 0.001660638 0.000110872 -0.001707329 9 8 0.000233043 0.000331974 0.000047963 10 1 -0.000061744 -0.000008641 0.000060866 11 1 -0.000027364 -0.000011420 0.000024387 12 6 -0.000409923 -0.000071314 0.000384421 13 6 -0.000307074 -0.000076139 0.000324460 14 6 -0.000172068 -0.000004763 0.000122700 15 1 0.000012545 -0.000004671 -0.000010172 16 1 -0.000020351 0.000001351 0.000013095 17 6 -0.000147985 -0.000064384 0.000176625 18 1 -0.000005373 -0.000006686 0.000008261 19 1 -0.000007974 -0.000003205 0.000010449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707329 RMS 0.000482112 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004566017 at pt 71 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 7.27697 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471973 -0.376037 1.824495 2 6 0 -0.068381 0.798975 1.442996 3 6 0 -1.083042 -1.650535 0.449654 4 6 0 -0.044622 -1.637120 1.307992 5 1 0 -1.468670 -2.584315 0.037638 6 1 0 0.307904 1.747818 1.828167 7 8 0 0.918728 -0.732585 -1.605899 8 16 0 1.540393 0.363491 -0.972360 9 8 0 2.781201 0.597094 -0.342279 10 1 0 0.445322 -2.552267 1.636295 11 1 0 1.309706 -0.425189 2.521258 12 6 0 -1.751689 -0.414230 0.003827 13 6 0 -1.212977 0.873914 0.517520 14 6 0 -2.798532 -0.480378 -0.835415 15 1 0 -3.332000 0.385385 -1.199608 16 1 0 -3.190742 -1.410355 -1.221226 17 6 0 -1.722840 2.067569 0.170462 18 1 0 -1.342083 3.007594 0.540287 19 1 0 -2.560791 2.188253 -0.500370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348398 0.000000 3 C 2.435693 2.831318 0.000000 4 C 1.457387 2.439949 1.347308 0.000000 5 H 3.440268 3.922051 1.091060 2.130466 0.000000 6 H 2.130186 1.090986 3.922223 3.442770 5.012942 7 O 3.477689 3.551876 3.012477 3.199529 3.439446 8 S 3.083963 2.934578 3.600116 3.422678 4.331756 9 O 3.312768 3.368691 4.539974 3.962371 5.322321 10 H 2.184516 3.395892 2.134744 1.088725 2.494012 11 H 1.090730 2.135498 3.393856 2.185176 4.306920 12 C 2.874189 2.525193 1.474551 2.471919 2.188723 13 C 2.471764 1.473846 2.528701 2.880137 3.500716 14 C 4.216896 3.779104 2.442043 3.676447 2.637670 15 H 4.918859 4.219671 3.452948 4.602764 3.717781 16 H 4.874598 4.661368 2.700357 4.043072 2.434842 17 C 3.677532 2.442521 3.783065 4.223164 4.660715 18 H 4.048326 2.704662 4.666206 4.883251 5.615881 19 H 4.601982 3.452372 4.221679 4.922881 4.925402 6 7 8 9 10 6 H 0.000000 7 O 4.279991 0.000000 8 S 3.358325 1.410398 0.000000 9 O 3.486001 2.614113 1.411091 0.000000 10 H 4.306557 3.747956 4.062746 4.391988 0.000000 11 H 2.491173 4.157016 3.588955 3.377899 2.460646 12 C 3.499227 3.134278 3.520738 4.657216 3.473184 13 C 2.189654 3.410853 3.171958 4.095038 3.967409 14 C 4.659343 3.804639 4.422345 5.704169 4.574348 15 H 4.926718 4.414026 4.877739 6.176655 5.562401 16 H 5.613677 4.182713 5.058863 6.361328 4.763439 17 C 2.640861 4.239600 3.854687 4.765667 5.309659 18 H 2.442974 4.868914 4.193811 4.857047 5.942062 19 H 3.720951 4.675526 4.513562 5.576169 6.006212 11 12 13 14 15 11 H 0.000000 12 C 3.963549 0.000000 13 C 3.473696 1.487752 0.000000 14 C 5.305461 1.343348 2.485664 0.000000 15 H 6.003941 2.141267 2.770821 1.080171 0.000000 16 H 5.935551 2.136327 3.486068 1.080525 1.801417 17 C 4.575633 2.487554 1.343585 2.942947 2.701153 18 H 4.768671 3.487756 2.137703 4.022406 3.723303 19 H 5.562469 2.771602 2.140137 2.700068 2.081833 16 17 18 19 16 H 0.000000 17 C 4.023367 0.000000 18 H 5.102816 1.079534 0.000000 19 H 3.723768 1.080158 1.799871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755315 0.7951899 0.7741547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4202920573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 0.000041 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) = -0.108770350432E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-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 -0.000369807 -0.000113437 0.000364206 2 6 -0.000307644 -0.000087323 0.000323678 3 6 -0.000619310 -0.000089656 0.000609899 4 6 -0.000551639 -0.000099838 0.000549609 5 1 -0.000067899 -0.000000190 0.000075396 6 1 -0.000018696 -0.000008083 0.000020422 7 8 0.001263413 0.000211359 -0.001431624 8 16 0.001557734 0.000116356 -0.001608130 9 8 0.000202991 0.000291109 0.000042339 10 1 -0.000058259 -0.000007429 0.000056928 11 1 -0.000027411 -0.000010648 0.000025165 12 6 -0.000368084 -0.000061562 0.000341814 13 6 -0.000279475 -0.000067412 0.000292015 14 6 -0.000172919 -0.000005296 0.000127752 15 1 0.000008304 -0.000004156 -0.000006318 16 1 -0.000019979 0.000001155 0.000013547 17 6 -0.000154364 -0.000056351 0.000181079 18 1 -0.000007148 -0.000005860 0.000010126 19 1 -0.000009811 -0.000002738 0.000012097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608130 RMS 0.000444540 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004598385 at pt 95 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 7.58020 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465526 -0.377746 1.830837 2 6 0 -0.073618 0.797401 1.448531 3 6 0 -1.093330 -1.652021 0.459952 4 6 0 -0.054164 -1.638848 1.317276 5 1 0 -1.482569 -2.586027 0.051906 6 1 0 0.304243 1.746220 1.832132 7 8 0 0.934744 -0.730260 -1.624141 8 16 0 1.550266 0.364315 -0.982880 9 8 0 2.784342 0.600900 -0.341421 10 1 0 0.433507 -2.554357 1.648009 11 1 0 1.303936 -0.427271 2.526687 12 6 0 -1.757744 -0.415157 0.009685 13 6 0 -1.217669 0.872730 0.522498 14 6 0 -2.801710 -0.480529 -0.833216 15 1 0 -3.331616 0.385783 -1.201284 16 1 0 -3.194913 -1.410336 -1.218402 17 6 0 -1.725642 2.066681 0.173685 18 1 0 -1.343724 3.006590 0.542610 19 1 0 -2.563059 2.187773 -0.497730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348260 0.000000 3 C 2.435803 2.831390 0.000000 4 C 1.457464 2.439860 1.347235 0.000000 5 H 3.440374 3.922153 1.091043 2.130410 0.000000 6 H 2.130081 1.090957 3.922261 3.442706 5.013009 7 O 3.504470 3.576571 3.050601 3.233482 3.477988 8 S 3.105531 2.955728 3.624359 3.446386 4.355845 9 O 3.324660 3.377940 4.555676 3.978048 5.340199 10 H 2.184511 3.395770 2.134694 1.088744 2.493971 11 H 1.090684 2.135392 3.393861 2.185184 4.306898 12 C 2.874182 2.525244 1.474456 2.471720 2.188647 13 C 2.471555 1.473792 2.528584 2.879833 3.500661 14 C 4.216939 3.779148 2.441974 3.676320 2.637555 15 H 4.918843 4.219656 3.452864 4.602604 3.717675 16 H 4.874722 4.661450 2.700359 4.043042 2.434760 17 C 3.677307 2.442434 3.782924 4.222865 4.660644 18 H 4.048042 2.704511 4.666068 4.882947 5.615820 19 H 4.601786 3.452300 4.221525 4.922583 4.925314 6 7 8 9 10 6 H 0.000000 7 O 4.298408 0.000000 8 S 3.374394 1.410028 0.000000 9 O 3.490986 2.615028 1.410810 0.000000 10 H 4.306458 3.779621 4.085019 4.409071 0.000000 11 H 2.491156 4.178215 3.606154 3.387444 2.460532 12 C 3.499237 3.165149 3.540579 4.667568 3.473019 13 C 2.189599 3.436644 3.191570 4.103211 3.967125 14 C 4.659339 3.827403 4.435748 5.710983 4.574261 15 H 4.926649 4.430144 4.886812 6.179852 5.562287 16 H 5.613706 4.204901 5.071645 6.369117 4.763458 17 C 2.640752 4.258252 3.868755 4.770094 5.309383 18 H 2.442784 4.883675 4.205226 4.858990 5.941767 19 H 3.720839 4.692371 4.525463 5.580080 6.005947 11 12 13 14 15 11 H 0.000000 12 C 3.963500 0.000000 13 C 3.473510 1.487720 0.000000 14 C 5.305479 1.343361 2.485650 0.000000 15 H 6.003929 2.141266 2.770796 1.080171 0.000000 16 H 5.935634 2.136359 3.486060 1.080517 1.801394 17 C 4.575451 2.487458 1.343587 2.942797 2.700946 18 H 4.768445 3.487661 2.137675 4.022266 3.723105 19 H 5.562302 2.771506 2.140158 2.699878 2.081546 16 17 18 19 16 H 0.000000 17 C 4.023222 0.000000 18 H 5.102676 1.079535 0.000000 19 H 3.723572 1.080152 1.799874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694574 0.7890561 0.7691731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9602862570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 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) = -0.111049012401E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-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 -0.000353780 -0.000103132 0.000348146 2 6 -0.000282023 -0.000078675 0.000294526 3 6 -0.000550498 -0.000076156 0.000534542 4 6 -0.000510397 -0.000089536 0.000506868 5 1 -0.000059315 -0.000000310 0.000064159 6 1 -0.000016719 -0.000007559 0.000018002 7 8 0.001164709 0.000173274 -0.001279643 8 16 0.001463718 0.000119379 -0.001516650 9 8 0.000174495 0.000254555 0.000035954 10 1 -0.000054290 -0.000006319 0.000052518 11 1 -0.000027113 -0.000009810 0.000025508 12 6 -0.000331516 -0.000052789 0.000305150 13 6 -0.000256576 -0.000059289 0.000265805 14 6 -0.000170422 -0.000004723 0.000128963 15 1 0.000004927 -0.000003563 -0.000003314 16 1 -0.000019216 0.000001069 0.000013439 17 6 -0.000156768 -0.000049016 0.000181679 18 1 -0.000008438 -0.000005093 0.000011451 19 1 -0.000010777 -0.000002309 0.000012898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516650 RMS 0.000410288 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004749130 at pt 95 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 7.88343 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458814 -0.379447 1.837444 2 6 0 -0.078905 0.795865 1.454081 3 6 0 -1.103293 -1.653401 0.469789 4 6 0 -0.063762 -1.640528 1.326576 5 1 0 -1.495735 -2.587555 0.065210 6 1 0 0.300588 1.744650 1.836065 7 8 0 0.950833 -0.728225 -1.641910 8 16 0 1.560343 0.365201 -0.993738 9 8 0 2.787408 0.604558 -0.340551 10 1 0 0.421607 -2.556394 1.659751 11 1 0 1.297711 -0.429361 2.532608 12 6 0 -1.763717 -0.416016 0.015387 13 6 0 -1.222393 0.871606 0.527467 14 6 0 -2.805077 -0.480663 -0.830805 15 1 0 -3.331704 0.386149 -1.202381 16 1 0 -3.199248 -1.410299 -1.215390 17 6 0 -1.728704 2.065835 0.177186 18 1 0 -1.345770 3.005613 0.545392 19 1 0 -2.565651 2.187329 -0.494732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348134 0.000000 3 C 2.435902 2.831449 0.000000 4 C 1.457532 2.439774 1.347172 0.000000 5 H 3.440467 3.922231 1.091026 2.130363 0.000000 6 H 2.129982 1.090926 3.922288 3.442639 5.013053 7 O 3.531236 3.601162 3.087824 3.267049 3.515261 8 S 3.127852 2.977318 3.648510 3.470522 4.379469 9 O 3.336806 3.387189 4.570840 3.993606 5.357195 10 H 2.184505 3.395652 2.134649 1.088761 2.493939 11 H 1.090639 2.135292 3.393864 2.185188 4.306877 12 C 2.874173 2.525289 1.474369 2.471536 2.188579 13 C 2.471362 1.473742 2.528472 2.879552 3.500598 14 C 4.216964 3.779185 2.441912 3.676192 2.637464 15 H 4.918811 4.219640 3.452787 4.602444 3.717591 16 H 4.874820 4.661520 2.700362 4.043002 2.434713 17 C 3.677104 2.442360 3.782787 4.222589 4.660563 18 H 4.047784 2.704376 4.665933 4.882665 5.615745 19 H 4.601605 3.452239 4.221374 4.922306 4.925218 6 7 8 9 10 6 H 0.000000 7 O 4.316739 0.000000 8 S 3.390818 1.409684 0.000000 9 O 3.495960 2.615884 1.410543 0.000000 10 H 4.306358 3.810938 4.107730 4.426041 0.000000 11 H 2.491134 4.199553 3.624282 3.397533 2.460428 12 C 3.499243 3.195761 3.560619 4.677713 3.472865 13 C 2.189546 3.462451 3.211562 4.111359 3.966862 14 C 4.659332 3.850459 4.449598 5.717861 4.574169 15 H 4.926584 4.446925 4.896539 6.183364 5.562168 16 H 5.613727 4.227329 5.084804 6.376914 4.763461 17 C 2.640657 4.277359 3.883433 4.774793 5.309128 18 H 2.442614 4.899002 4.217368 4.861391 5.941494 19 H 3.720740 4.709791 4.537949 5.584279 6.005699 11 12 13 14 15 11 H 0.000000 12 C 3.963448 0.000000 13 C 3.473332 1.487692 0.000000 14 C 5.305473 1.343373 2.485643 0.000000 15 H 6.003889 2.141264 2.770782 1.080170 0.000000 16 H 5.935686 2.136389 3.486057 1.080509 1.801371 17 C 4.575282 2.487366 1.343589 2.942665 2.700770 18 H 4.768235 3.487568 2.137646 4.022141 3.722934 19 H 5.562142 2.771412 2.140177 2.699713 2.081311 16 17 18 19 16 H 0.000000 17 C 4.023092 0.000000 18 H 5.102549 1.079536 0.000000 19 H 3.723401 1.080146 1.799877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3635161 0.7829725 0.7640796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5032639739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 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) = -0.113138736317E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337222 -0.000092882 0.000332313 2 6 -0.000263095 -0.000070572 0.000274005 3 6 -0.000488647 -0.000064372 0.000468354 4 6 -0.000469190 -0.000079521 0.000463947 5 1 -0.000051722 -0.000000448 0.000054469 6 1 -0.000015679 -0.000006976 0.000016828 7 8 0.001071827 0.000137498 -0.001142737 8 16 0.001377698 0.000120012 -0.001432081 9 8 0.000147414 0.000221939 0.000028962 10 1 -0.000050020 -0.000005359 0.000047874 11 1 -0.000026593 -0.000008938 0.000025563 12 6 -0.000299473 -0.000044823 0.000273600 13 6 -0.000237571 -0.000051699 0.000244770 14 6 -0.000165345 -0.000003403 0.000127388 15 1 0.000002255 -0.000002929 -0.000000981 16 1 -0.000018157 0.000001048 0.000012922 17 6 -0.000156073 -0.000042280 0.000179411 18 1 -0.000009337 -0.000004385 0.000012355 19 1 -0.000011070 -0.000001911 0.000013038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432081 RMS 0.000379191 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005037966 at pt 95 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.18667 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451854 -0.381119 1.844313 2 6 0 -0.084324 0.794374 1.459759 3 6 0 -1.112916 -1.654672 0.479168 4 6 0 -0.073341 -1.642141 1.335818 5 1 0 -1.508163 -2.588907 0.077565 6 1 0 0.296766 1.743111 1.840183 7 8 0 0.966959 -0.726510 -1.659183 8 16 0 1.570624 0.366133 -1.004948 9 8 0 2.790380 0.608066 -0.339680 10 1 0 0.409761 -2.558354 1.671375 11 1 0 1.291055 -0.431437 2.539010 12 6 0 -1.769612 -0.416802 0.020957 13 6 0 -1.227181 0.870547 0.532476 14 6 0 -2.808597 -0.480764 -0.828220 15 1 0 -3.332225 0.386505 -1.202948 16 1 0 -3.203675 -1.410225 -1.212270 17 6 0 -1.731994 2.065040 0.180930 18 1 0 -1.348191 3.004675 0.548599 19 1 0 -2.568470 2.186934 -0.491490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.435993 2.831499 0.000000 4 C 1.457591 2.439691 1.347116 0.000000 5 H 3.440550 3.922291 1.091009 2.130324 0.000000 6 H 2.129888 1.090895 3.922307 3.442571 5.013080 7 O 3.557964 3.625753 3.124085 3.300096 3.551203 8 S 3.150924 2.999504 3.672552 3.494993 4.402616 9 O 3.349181 3.396559 4.585435 4.008943 5.373286 10 H 2.184498 3.395540 2.134607 1.088776 2.493912 11 H 1.090594 2.135196 3.393866 2.185189 4.306856 12 C 2.874163 2.525331 1.474289 2.471366 2.188516 13 C 2.471183 1.473695 2.528365 2.879290 3.500531 14 C 4.216978 3.779218 2.441855 3.676069 2.637393 15 H 4.918770 4.219624 3.452716 4.602289 3.717525 16 H 4.874900 4.661582 2.700368 4.042960 2.434692 17 C 3.676919 2.442296 3.782652 4.222332 4.660473 18 H 4.047547 2.704256 4.665799 4.882403 5.615658 19 H 4.601438 3.452185 4.221226 4.922046 4.925112 6 7 8 9 10 6 H 0.000000 7 O 4.335176 0.000000 8 S 3.407866 1.409363 0.000000 9 O 3.501177 2.616686 1.410290 0.000000 10 H 4.306259 3.841710 4.130730 4.442736 0.000000 11 H 2.491110 4.221010 3.643338 3.408137 2.460334 12 C 3.499246 3.226083 3.580872 4.687637 3.472721 13 C 2.189493 3.488296 3.231999 4.119508 3.966615 14 C 4.659321 3.873721 4.463860 5.724750 4.574077 15 H 4.926520 4.464296 4.906888 6.187133 5.562049 16 H 5.613741 4.249869 5.098270 6.384638 4.763458 17 C 2.640573 4.296873 3.898702 4.779714 5.308890 18 H 2.442461 4.914871 4.230236 4.864210 5.941238 19 H 3.720653 4.727676 4.550940 5.588662 6.005465 11 12 13 14 15 11 H 0.000000 12 C 3.963394 0.000000 13 C 3.473162 1.487666 0.000000 14 C 5.305452 1.343385 2.485641 0.000000 15 H 6.003832 2.141262 2.770777 1.080168 0.000000 16 H 5.935716 2.136417 3.486057 1.080500 1.801347 17 C 4.575125 2.487277 1.343590 2.942546 2.700618 18 H 4.768042 3.487478 2.137616 4.022027 3.722784 19 H 5.561990 2.771320 2.140196 2.699567 2.081115 16 17 18 19 16 H 0.000000 17 C 4.022974 0.000000 18 H 5.102433 1.079536 0.000000 19 H 3.723246 1.080139 1.799880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576940 0.7769426 0.7588878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0493567068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 0.000011 0.000034 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) = -0.115057666324E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-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 -0.000320811 -0.000082928 0.000317335 2 6 -0.000249482 -0.000062863 0.000260210 3 6 -0.000432894 -0.000054018 0.000410028 4 6 -0.000428909 -0.000069943 0.000422008 5 1 -0.000044966 -0.000000594 0.000046072 6 1 -0.000015334 -0.000006301 0.000016610 7 8 0.000985474 0.000104309 -0.001020697 8 16 0.001298885 0.000118335 -0.001353758 9 8 0.000121635 0.000192919 0.000021540 10 1 -0.000045615 -0.000004568 0.000043201 11 1 -0.000025952 -0.000008059 0.000025458 12 6 -0.000271213 -0.000037527 0.000246362 13 6 -0.000221713 -0.000044590 0.000227925 14 6 -0.000158443 -0.000001614 0.000123959 15 1 0.000000144 -0.000002274 0.000000831 16 1 -0.000016901 0.000001058 0.000012131 17 6 -0.000153105 -0.000036069 0.000175147 18 1 -0.000009940 -0.000003735 0.000012941 19 1 -0.000010861 -0.000001538 0.000012697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353758 RMS 0.000351078 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 = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005478795 at pt 143 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.48990 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444657 -0.382746 1.851448 2 6 0 -0.089952 0.792940 1.465674 3 6 0 -1.122175 -1.655828 0.488079 4 6 0 -0.082831 -1.643671 1.344938 5 1 0 -1.519830 -2.590088 0.088966 6 1 0 0.292616 1.741609 1.844687 7 8 0 0.983087 -0.725146 -1.675953 8 16 0 1.581105 0.367090 -1.016520 9 8 0 2.793235 0.611423 -0.338819 10 1 0 0.398096 -2.560215 1.682749 11 1 0 1.283983 -0.433479 2.545895 12 6 0 -1.775430 -0.417507 0.026412 13 6 0 -1.232057 0.869561 0.537572 14 6 0 -2.812235 -0.480819 -0.825490 15 1 0 -3.333145 0.386869 -1.203018 16 1 0 -3.208127 -1.410100 -1.209112 17 6 0 -1.735478 2.064307 0.184887 18 1 0 -1.350960 3.003787 0.552205 19 1 0 -2.571424 2.186600 -0.488108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347912 0.000000 3 C 2.436078 2.831543 0.000000 4 C 1.457645 2.439610 1.347067 0.000000 5 H 3.440627 3.922340 1.090991 2.130290 0.000000 6 H 2.129799 1.090863 3.922320 3.442503 5.013094 7 O 3.584648 3.650454 3.159324 3.332513 3.585741 8 S 3.174745 3.022427 3.696449 3.519705 4.425245 9 O 3.361765 3.406158 4.599416 4.023959 5.388432 10 H 2.184490 3.395432 2.134567 1.088788 2.493888 11 H 1.090549 2.135106 3.393868 2.185187 4.306835 12 C 2.874153 2.525370 1.474217 2.471210 2.188458 13 C 2.471015 1.473651 2.528263 2.879044 3.500461 14 C 4.216986 3.779248 2.441805 3.675953 2.637338 15 H 4.918726 4.219610 3.452652 4.602142 3.717473 16 H 4.874969 4.661639 2.700377 4.042920 2.434692 17 C 3.676749 2.442242 3.782522 4.222092 4.660375 18 H 4.047330 2.704147 4.665669 4.882155 5.615562 19 H 4.601283 3.452137 4.221080 4.921801 4.924999 6 7 8 9 10 6 H 0.000000 7 O 4.353910 0.000000 8 S 3.425785 1.409063 0.000000 9 O 3.506867 2.617438 1.410048 0.000000 10 H 4.306162 3.871765 4.153875 4.459004 0.000000 11 H 2.491085 4.242594 3.663330 3.419245 2.460249 12 C 3.499246 3.256086 3.601336 4.697317 3.472587 13 C 2.189440 3.514206 3.252931 4.127672 3.966383 14 C 4.659306 3.897108 4.478491 5.731592 4.573989 15 H 4.926456 4.482198 4.917827 6.191106 5.561934 16 H 5.613747 4.272397 5.111970 6.392207 4.763451 17 C 2.640499 4.316754 3.914542 4.784807 5.308666 18 H 2.442324 4.931268 4.243828 4.867411 5.940997 19 H 3.720574 4.745923 4.564354 5.593124 6.005241 11 12 13 14 15 11 H 0.000000 12 C 3.963339 0.000000 13 C 3.473000 1.487644 0.000000 14 C 5.305420 1.343395 2.485644 0.000000 15 H 6.003764 2.141260 2.770778 1.080165 0.000000 16 H 5.935732 2.136441 3.486060 1.080490 1.801323 17 C 4.574979 2.487190 1.343591 2.942437 2.700485 18 H 4.767863 3.487390 2.137585 4.021921 3.722650 19 H 5.561847 2.771230 2.140213 2.699434 2.080949 16 17 18 19 16 H 0.000000 17 C 4.022864 0.000000 18 H 5.102324 1.079536 0.000000 19 H 3.723102 1.080131 1.799882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519765 0.7709697 0.7536141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5987232428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000482 -0.000086 0.000469 Rot= 1.000000 0.000029 0.000011 0.000032 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) = -0.116823008840E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-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 -0.000305059 -0.000073439 0.000303652 2 6 -0.000239961 -0.000055471 0.000251476 3 6 -0.000382451 -0.000044858 0.000358408 4 6 -0.000390248 -0.000060894 0.000381939 5 1 -0.000038910 -0.000000739 0.000038751 6 1 -0.000015488 -0.000005531 0.000017081 7 8 0.000906092 0.000073934 -0.000912946 8 16 0.001226525 0.000114425 -0.001281100 9 8 0.000097079 0.000167184 0.000013872 10 1 -0.000041213 -0.000003943 0.000038650 11 1 -0.000025279 -0.000007196 0.000025290 12 6 -0.000246092 -0.000030811 0.000222727 13 6 -0.000208325 -0.000037934 0.000214398 14 6 -0.000150394 0.000000451 0.000119422 15 1 -0.000001543 -0.000001621 0.000002258 16 1 -0.000015527 0.000001088 0.000011180 17 6 -0.000148582 -0.000030318 0.000169613 18 1 -0.000010323 -0.000003135 0.000013298 19 1 -0.000010299 -0.000001192 0.000012031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281100 RMS 0.000325764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006074712 at pt 143 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.79313 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437229 -0.384308 1.858862 2 6 0 -0.095858 0.791572 1.471920 3 6 0 -1.131038 -1.656864 0.496507 4 6 0 -0.092167 -1.645100 1.353877 5 1 0 -1.530695 -2.591099 0.099390 6 1 0 0.287996 1.740153 1.849758 7 8 0 0.999186 -0.724158 -1.692222 8 16 0 1.591774 0.368048 -1.028452 9 8 0 2.795947 0.614627 -0.337979 10 1 0 0.386727 -2.561957 1.693759 11 1 0 1.276496 -0.435463 2.553278 12 6 0 -1.781164 -0.418126 0.031763 13 6 0 -1.237043 0.868656 0.542792 14 6 0 -2.815959 -0.480817 -0.822641 15 1 0 -3.334438 0.387256 -1.202612 16 1 0 -3.212541 -1.409910 -1.205976 17 6 0 -1.739127 2.063647 0.189030 18 1 0 -1.354057 3.002962 0.556190 19 1 0 -2.574430 2.186339 -0.484677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.436159 2.831584 0.000000 4 C 1.457693 2.439533 1.347024 0.000000 5 H 3.440697 3.922380 1.090974 2.130261 0.000000 6 H 2.129715 1.090830 3.922329 3.442435 5.013099 7 O 3.611301 3.675371 3.193482 3.364210 3.618790 8 S 3.199311 3.046200 3.720144 3.544561 4.447291 9 O 3.374542 3.416077 4.612727 4.038558 5.402574 10 H 2.184483 3.395329 2.134530 1.088800 2.493867 11 H 1.090504 2.135019 3.393869 2.185183 4.306815 12 C 2.874144 2.525407 1.474151 2.471065 2.188405 13 C 2.470859 1.473610 2.528167 2.878814 3.500391 14 C 4.216991 3.779278 2.441761 3.675844 2.637297 15 H 4.918680 4.219597 3.452594 4.602003 3.717431 16 H 4.875030 4.661692 2.700387 4.042882 2.434706 17 C 3.676594 2.442194 3.782395 4.221866 4.660272 18 H 4.047130 2.704048 4.665541 4.881922 5.615460 19 H 4.601140 3.452096 4.220937 4.921569 4.924879 6 7 8 9 10 6 H 0.000000 7 O 4.373127 0.000000 8 S 3.444793 1.408782 0.000000 9 O 3.513236 2.618143 1.409818 0.000000 10 H 4.306069 3.900959 4.177021 4.474705 0.000000 11 H 2.491059 4.264331 3.684267 3.430859 2.460170 12 C 3.499243 3.285745 3.621993 4.706722 3.472462 13 C 2.189386 3.540207 3.274389 4.135856 3.966164 14 C 4.659288 3.920550 4.493444 5.738326 4.573906 15 H 4.926391 4.500584 4.929327 6.195233 5.561825 16 H 5.613748 4.294803 5.125826 6.399539 4.763445 17 C 2.640434 4.336972 3.930931 4.790021 5.308453 18 H 2.442201 4.948185 4.258143 4.870957 5.940767 19 H 3.720504 4.764440 4.578114 5.597567 6.005027 11 12 13 14 15 11 H 0.000000 12 C 3.963285 0.000000 13 C 3.472846 1.487624 0.000000 14 C 5.305382 1.343405 2.485651 0.000000 15 H 6.003690 2.141257 2.770785 1.080162 0.000000 16 H 5.935739 2.136463 3.486064 1.080480 1.801299 17 C 4.574845 2.487106 1.343592 2.942336 2.700365 18 H 4.767698 3.487305 2.137554 4.021822 3.722528 19 H 5.561713 2.771141 2.140230 2.699311 2.080804 16 17 18 19 16 H 0.000000 17 C 4.022759 0.000000 18 H 5.102219 1.079537 0.000000 19 H 3.722965 1.080123 1.799885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463489 0.7650574 0.7482770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1515808149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 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) = -0.118450969748E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-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 -0.000290318 -0.000064509 0.000291482 2 6 -0.000233473 -0.000048383 0.000246397 3 6 -0.000336652 -0.000036711 0.000312540 4 6 -0.000353692 -0.000052411 0.000344342 5 1 -0.000033439 -0.000000866 0.000032328 6 1 -0.000015982 -0.000004705 0.000018005 7 8 0.000833861 0.000046518 -0.000818616 8 16 0.001159912 0.000108409 -0.001213521 9 8 0.000073670 0.000144438 0.000006110 10 1 -0.000036926 -0.000003456 0.000034329 11 1 -0.000024636 -0.000006368 0.000025117 12 6 -0.000223566 -0.000024599 0.000202086 13 6 -0.000196841 -0.000031705 0.000203436 14 6 -0.000141765 0.000002647 0.000114358 15 1 -0.000002911 -0.000000980 0.000003398 16 1 -0.000014107 0.000001132 0.000010160 17 6 -0.000143088 -0.000024989 0.000163380 18 1 -0.000010558 -0.000002588 0.000013495 19 1 -0.000009488 -0.000000873 0.000011174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213521 RMS 0.000303039 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006822979 at pt 143 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 9.09635 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429575 -0.385786 1.866567 2 6 0 -0.102094 0.790285 1.478579 3 6 0 -1.139464 -1.657772 0.504430 4 6 0 -0.101289 -1.646415 1.362587 5 1 0 -1.540705 -2.591940 0.108804 6 1 0 0.282786 1.738755 1.855551 7 8 0 1.015231 -0.723566 -1.708007 8 16 0 1.602614 0.368981 -1.040736 9 8 0 2.798487 0.617677 -0.337170 10 1 0 0.375757 -2.563563 1.704309 11 1 0 1.268591 -0.437371 2.561185 12 6 0 -1.786801 -0.418651 0.037015 13 6 0 -1.242151 0.867839 0.548167 14 6 0 -2.819740 -0.480747 -0.819691 15 1 0 -3.336086 0.387679 -1.201742 16 1 0 -3.216861 -1.409645 -1.202911 17 6 0 -1.742915 2.063069 0.193338 18 1 0 -1.357465 3.002213 0.560539 19 1 0 -2.577415 2.186161 -0.481276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.436236 2.831622 0.000000 4 C 1.457737 2.439459 1.346985 0.000000 5 H 3.440763 3.922414 1.090956 2.130237 0.000000 6 H 2.129635 1.090796 3.922335 3.442369 5.013099 7 O 3.637948 3.700606 3.226503 3.395116 3.650265 8 S 3.224609 3.070907 3.743562 3.569463 4.468663 9 O 3.387498 3.426384 4.625302 4.052652 5.415637 10 H 2.184476 3.395231 2.134494 1.088810 2.493847 11 H 1.090460 2.134936 3.393870 2.185177 4.306796 12 C 2.874137 2.525445 1.474091 2.470931 2.188357 13 C 2.470713 1.473570 2.528076 2.878597 3.500321 14 C 4.216995 3.779307 2.441723 3.675744 2.637266 15 H 4.918635 4.219587 3.452541 4.601873 3.717399 16 H 4.875087 4.661743 2.700399 4.042848 2.434731 17 C 3.676452 2.442154 3.782273 4.221653 4.660166 18 H 4.046945 2.703956 4.665418 4.881700 5.615353 19 H 4.601008 3.452060 4.220798 4.921348 4.924755 6 7 8 9 10 6 H 0.000000 7 O 4.392999 0.000000 8 S 3.465069 1.408520 0.000000 9 O 3.520454 2.618803 1.409598 0.000000 10 H 4.305979 3.929175 4.200031 4.489715 0.000000 11 H 2.491035 4.286269 3.706158 3.442988 2.460098 12 C 3.499237 3.315035 3.642807 4.715810 3.472345 13 C 2.189333 3.566323 3.296386 4.144051 3.965957 14 C 4.659267 3.943991 4.508670 5.744896 4.573828 15 H 4.926325 4.519417 4.941359 6.199466 5.561721 16 H 5.613745 4.316992 5.139761 6.406555 4.763440 17 C 2.640377 4.357501 3.947839 4.795303 5.308251 18 H 2.442090 4.965623 4.273179 4.874816 5.940549 19 H 3.720441 4.783146 4.592144 5.601896 6.004822 11 12 13 14 15 11 H 0.000000 12 C 3.963232 0.000000 13 C 3.472699 1.487608 0.000000 14 C 5.305342 1.343414 2.485660 0.000000 15 H 6.003614 2.141254 2.770794 1.080157 0.000000 16 H 5.935740 2.136482 3.486070 1.080469 1.801274 17 C 4.574720 2.487025 1.343593 2.942240 2.700254 18 H 4.767545 3.487222 2.137522 4.021727 3.722413 19 H 5.561587 2.771054 2.140247 2.699193 2.080670 16 17 18 19 16 H 0.000000 17 C 4.022657 0.000000 18 H 5.102117 1.079537 0.000000 19 H 3.722830 1.080114 1.799889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407979 0.7592107 0.7428963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7082260746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 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) = -0.119956621396E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-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 -0.000276771 -0.000056206 0.000280822 2 6 -0.000229121 -0.000041623 0.000243785 3 6 -0.000294953 -0.000029431 0.000271632 4 6 -0.000319530 -0.000044480 0.000309572 5 1 -0.000028463 -0.000000946 0.000026671 6 1 -0.000016699 -0.000003877 0.000019185 7 8 0.000768730 0.000022121 -0.000736623 8 16 0.001098306 0.000100464 -0.001150405 9 8 0.000051405 0.000124415 -0.000001596 10 1 -0.000032834 -0.000003069 0.000030304 11 1 -0.000024068 -0.000005592 0.000024962 12 6 -0.000203200 -0.000018853 0.000183944 13 6 -0.000186792 -0.000025884 0.000194419 14 6 -0.000132998 0.000004872 0.000109167 15 1 -0.000004042 -0.000000367 0.000004335 16 1 -0.000012693 0.000001192 0.000009138 17 6 -0.000137073 -0.000020058 0.000156868 18 1 -0.000010698 -0.000002096 0.000013579 19 1 -0.000008506 -0.000000582 0.000010240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150405 RMS 0.000282665 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007709784 at pt 143 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.39957 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421697 -0.387166 1.874578 2 6 0 -0.108703 0.789091 1.485712 3 6 0 -1.147412 -1.658545 0.511822 4 6 0 -0.110144 -1.647601 1.371026 5 1 0 -1.549801 -2.592610 0.117167 6 1 0 0.276889 1.737429 1.862186 7 8 0 1.031202 -0.723384 -1.723331 8 16 0 1.613601 0.369858 -1.053351 9 8 0 2.800824 0.620575 -0.336400 10 1 0 0.365274 -2.565018 1.714322 11 1 0 1.260260 -0.439181 2.569642 12 6 0 -1.792326 -0.419072 0.042169 13 6 0 -1.247385 0.867122 0.553716 14 6 0 -2.823551 -0.480599 -0.816653 15 1 0 -3.338078 0.388149 -1.200409 16 1 0 -3.221039 -1.409295 -1.199952 17 6 0 -1.746816 2.062584 0.197790 18 1 0 -1.361169 3.001550 0.565240 19 1 0 -2.580319 2.186075 -0.477970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347635 0.000000 3 C 2.436311 2.831660 0.000000 4 C 1.457778 2.439389 1.346951 0.000000 5 H 3.440826 3.922445 1.090939 2.130216 0.000000 6 H 2.129560 1.090761 3.922341 3.442305 5.013096 7 O 3.664627 3.726248 3.258342 3.425185 3.680084 8 S 3.250614 3.096600 3.766613 3.594307 4.489259 9 O 3.400619 3.437127 4.637071 4.066160 5.427543 10 H 2.184469 3.395138 2.134460 1.088819 2.493828 11 H 1.090416 2.134857 3.393870 2.185169 4.306777 12 C 2.874133 2.525482 1.474035 2.470806 2.188312 13 C 2.470576 1.473534 2.527992 2.878393 3.500254 14 C 4.217000 3.779338 2.441689 3.675652 2.637243 15 H 4.918594 4.219581 3.452493 4.601752 3.717373 16 H 4.875142 4.661794 2.700411 4.042819 2.434763 17 C 3.676322 2.442119 3.782156 4.221452 4.660059 18 H 4.046773 2.703870 4.665300 4.881491 5.615245 19 H 4.600886 3.452028 4.220665 4.921141 4.924631 6 7 8 9 10 6 H 0.000000 7 O 4.413675 0.000000 8 S 3.486747 1.408276 0.000000 9 O 3.528653 2.619421 1.409389 0.000000 10 H 4.305894 3.956329 4.222775 4.503928 0.000000 11 H 2.491013 4.308463 3.729004 3.455648 2.460031 12 C 3.499230 3.343935 3.663729 4.724532 3.472235 13 C 2.189279 3.592577 3.318912 4.152239 3.965761 14 C 4.659245 3.967383 4.524115 5.751245 4.573756 15 H 4.926260 4.538674 4.953896 6.203761 5.561625 16 H 5.613739 4.338888 5.153700 6.413184 4.763436 17 C 2.640327 4.378323 3.965234 4.800602 5.308060 18 H 2.441988 4.983585 4.288927 4.878953 5.940343 19 H 3.720383 4.801974 4.606373 5.606026 6.004627 11 12 13 14 15 11 H 0.000000 12 C 3.963181 0.000000 13 C 3.472559 1.487594 0.000000 14 C 5.305301 1.343423 2.485671 0.000000 15 H 6.003538 2.141251 2.770806 1.080152 0.000000 16 H 5.935739 2.136498 3.486077 1.080459 1.801251 17 C 4.574606 2.486948 1.343594 2.942148 2.700150 18 H 4.767405 3.487141 2.137489 4.021635 3.722304 19 H 5.561470 2.770969 2.140263 2.699077 2.080542 16 17 18 19 16 H 0.000000 17 C 4.022557 0.000000 18 H 5.102016 1.079536 0.000000 19 H 3.722696 1.080105 1.799892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3353126 0.7534353 0.7374925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2690361189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 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) = -0.121353731549E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.26D-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 -0.000264441 -0.000048564 0.000271486 2 6 -0.000226157 -0.000035240 0.000242662 3 6 -0.000256933 -0.000022897 0.000235082 4 6 -0.000287891 -0.000037062 0.000277738 5 1 -0.000023909 -0.000000945 0.000021686 6 1 -0.000017551 -0.000003111 0.000020451 7 8 0.000710446 0.000000727 -0.000665752 8 16 0.001041009 0.000090831 -0.001091000 9 8 0.000030253 0.000106859 -0.000009167 10 1 -0.000028990 -0.000002738 0.000026609 11 1 -0.000023599 -0.000004881 0.000024821 12 6 -0.000184669 -0.000013552 0.000167902 13 6 -0.000177808 -0.000020467 0.000186836 14 6 -0.000124409 0.000007059 0.000104112 15 1 -0.000004985 0.000000197 0.000005121 16 1 -0.000011325 0.000001276 0.000008162 17 6 -0.000130851 -0.000015508 0.000150356 18 1 -0.000010780 -0.000001663 0.000013580 19 1 -0.000007410 -0.000000321 0.000009314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091000 RMS 0.000264378 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008719603 at pt 143 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.70279 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413600 -0.388431 1.882904 2 6 0 -0.115713 0.788001 1.493364 3 6 0 -1.154841 -1.659176 0.518659 4 6 0 -0.118685 -1.648646 1.379163 5 1 0 -1.557925 -2.593106 0.124441 6 1 0 0.270236 1.736188 1.869754 7 8 0 1.047086 -0.723618 -1.738230 8 16 0 1.624704 0.370651 -1.066268 9 8 0 2.802927 0.623325 -0.335678 10 1 0 0.355350 -2.566309 1.723738 11 1 0 1.251495 -0.440878 2.578672 12 6 0 -1.797720 -0.419384 0.047221 13 6 0 -1.252745 0.866512 0.559451 14 6 0 -2.827373 -0.480366 -0.813537 15 1 0 -3.340407 0.388674 -1.198612 16 1 0 -3.225038 -1.408854 -1.197124 17 6 0 -1.750811 2.062201 0.202370 18 1 0 -1.365157 3.000983 0.570283 19 1 0 -2.583091 2.186090 -0.474807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347555 0.000000 3 C 2.436383 2.831698 0.000000 4 C 1.457815 2.439324 1.346921 0.000000 5 H 3.440886 3.922475 1.090922 2.130198 0.000000 6 H 2.129490 1.090726 3.922346 3.442243 5.013090 7 O 3.691377 3.752372 3.288966 3.454394 3.708181 8 S 3.277285 3.123291 3.789203 3.618991 4.508966 9 O 3.413889 3.448329 4.647970 4.079013 5.438213 10 H 2.184463 3.395050 2.134427 1.088828 2.493810 11 H 1.090372 2.134782 3.393871 2.185160 4.306760 12 C 2.874131 2.525521 1.473985 2.470691 2.188272 13 C 2.470449 1.473500 2.527914 2.878201 3.500189 14 C 4.217007 3.779371 2.441660 3.675568 2.637228 15 H 4.918557 4.219579 3.452450 4.601639 3.717354 16 H 4.875195 4.661846 2.700424 4.042794 2.434800 17 C 3.676203 2.442089 3.782045 4.221263 4.659953 18 H 4.046613 2.703790 4.665188 4.881294 5.615137 19 H 4.600773 3.452000 4.220538 4.920945 4.924507 6 7 8 9 10 6 H 0.000000 7 O 4.435278 0.000000 8 S 3.509914 1.408049 0.000000 9 O 3.537925 2.619997 1.409189 0.000000 10 H 4.305815 3.982364 4.245130 4.517255 0.000000 11 H 2.490993 4.330978 3.752793 3.468848 2.459969 12 C 3.499222 3.372434 3.684698 4.732843 3.472133 13 C 2.189225 3.618988 3.341939 4.160393 3.965576 14 C 4.659221 3.990696 4.539723 5.757321 4.573690 15 H 4.926196 4.558341 4.966907 6.208080 5.561535 16 H 5.613731 4.360435 5.167568 6.419362 4.763435 17 C 2.640281 4.399426 3.983075 4.805870 5.307879 18 H 2.441894 5.002080 4.305370 4.883334 5.940147 19 H 3.720330 4.820873 4.620733 5.609882 6.004442 11 12 13 14 15 11 H 0.000000 12 C 3.963132 0.000000 13 C 3.472426 1.487583 0.000000 14 C 5.305262 1.343431 2.485684 0.000000 15 H 6.003465 2.141247 2.770820 1.080147 0.000000 16 H 5.935737 2.136512 3.486085 1.080448 1.801228 17 C 4.574501 2.486873 1.343596 2.942057 2.700048 18 H 4.767274 3.487063 2.137457 4.021544 3.722197 19 H 5.561362 2.770887 2.140279 2.698962 2.080414 16 17 18 19 16 H 0.000000 17 C 4.022457 0.000000 18 H 5.101916 1.079536 0.000000 19 H 3.722561 1.080096 1.799896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298857 0.7477383 0.7320851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8344496149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 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) = -0.122654585297E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253222 -0.000041613 0.000263148 2 6 -0.000223950 -0.000029286 0.000242205 3 6 -0.000222276 -0.000017010 0.000202398 4 6 -0.000258776 -0.000030100 0.000248807 5 1 -0.000019723 -0.000000818 0.000017309 6 1 -0.000018471 -0.000002467 0.000021668 7 8 0.000658597 -0.000017752 -0.000604727 8 16 0.000987203 0.000079772 -0.001034499 9 8 0.000010309 0.000091552 -0.000016505 10 1 -0.000025427 -0.000002419 0.000023249 11 1 -0.000023231 -0.000004249 0.000024662 12 6 -0.000167726 -0.000008692 0.000153642 13 6 -0.000169591 -0.000015454 0.000180262 14 6 -0.000116208 0.000009161 0.000099329 15 1 -0.000005777 0.000000691 0.000005803 16 1 -0.000010026 0.000001391 0.000007260 17 6 -0.000124636 -0.000011327 0.000144011 18 1 -0.000010826 -0.000001290 0.000013512 19 1 -0.000006242 -0.000000092 0.000008465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034499 RMS 0.000247886 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 = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009819822 at pt 143 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 10.00601 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405292 -0.389570 1.891549 2 6 0 -0.123136 0.787025 1.501558 3 6 0 -1.161716 -1.659659 0.524923 4 6 0 -0.126877 -1.649541 1.386972 5 1 0 -1.565031 -2.593425 0.130599 6 1 0 0.262784 1.735041 1.878308 7 8 0 1.062880 -0.724270 -1.752745 8 16 0 1.635889 0.371329 -1.079444 9 8 0 2.804767 0.625933 -0.335010 10 1 0 0.346039 -2.567426 1.732515 11 1 0 1.242294 -0.442446 2.588291 12 6 0 -1.802966 -0.419579 0.052167 13 6 0 -1.258226 0.866016 0.565376 14 6 0 -2.831188 -0.480042 -0.810347 15 1 0 -3.343067 0.389262 -1.196348 16 1 0 -3.228832 -1.408317 -1.194443 17 6 0 -1.754879 2.061928 0.207066 18 1 0 -1.369417 3.000521 0.575658 19 1 0 -2.585693 2.186212 -0.471822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347481 0.000000 3 C 2.436454 2.831736 0.000000 4 C 1.457851 2.439262 1.346894 0.000000 5 H 3.440944 3.922504 1.090905 2.130183 0.000000 6 H 2.129426 1.090692 3.922351 3.442186 5.013084 7 O 3.718243 3.779039 3.318366 3.482739 3.734520 8 S 3.304564 3.150960 3.811233 3.643415 4.527677 9 O 3.427287 3.459993 4.657940 4.091154 5.447586 10 H 2.184459 3.394968 2.134396 1.088836 2.493793 11 H 1.090329 2.134710 3.393871 2.185149 4.306743 12 C 2.874131 2.525560 1.473939 2.470583 2.188235 13 C 2.470329 1.473468 2.527842 2.878020 3.500128 14 C 4.217017 3.779406 2.441635 3.675491 2.637218 15 H 4.918524 4.219581 3.452410 4.601535 3.717340 16 H 4.875249 4.661899 2.700437 4.042773 2.434841 17 C 3.676094 2.442063 3.781941 4.221086 4.659849 18 H 4.046465 2.703714 4.665082 4.881107 5.615031 19 H 4.600671 3.451977 4.220419 4.920761 4.924387 6 7 8 9 10 6 H 0.000000 7 O 4.457904 0.000000 8 S 3.534604 1.407839 0.000000 9 O 3.548320 2.620532 1.409000 0.000000 10 H 4.305741 4.007259 4.266979 4.529630 0.000000 11 H 2.490977 4.353873 3.777490 3.482592 2.459912 12 C 3.499214 3.400532 3.705644 4.740696 3.472036 13 C 2.189170 3.645577 3.365420 4.168483 3.965401 14 C 4.659197 4.013917 4.555439 5.763082 4.573630 15 H 4.926133 4.578416 4.980360 6.212388 5.561451 16 H 5.613723 4.381599 5.181300 6.425038 4.763436 17 C 2.640241 4.420806 4.001317 4.811060 5.307708 18 H 2.441806 5.021115 4.322485 4.887923 5.939961 19 H 3.720281 4.839809 4.635165 5.613399 6.004268 11 12 13 14 15 11 H 0.000000 12 C 3.963086 0.000000 13 C 3.472299 1.487575 0.000000 14 C 5.305225 1.343439 2.485698 0.000000 15 H 6.003396 2.141244 2.770834 1.080141 0.000000 16 H 5.935735 2.136524 3.486093 1.080438 1.801206 17 C 4.574404 2.486801 1.343597 2.941968 2.699948 18 H 4.767153 3.486989 2.137424 4.021455 3.722092 19 H 5.561261 2.770807 2.140295 2.698847 2.080284 16 17 18 19 16 H 0.000000 17 C 4.022358 0.000000 18 H 5.101817 1.079536 0.000000 19 H 3.722425 1.080087 1.799901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3245138 0.7421272 0.7266920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4049303036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 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) = -0.123869832618E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-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 -0.000242918 -0.000035372 0.000255404 2 6 -0.000221971 -0.000023804 0.000241729 3 6 -0.000190745 -0.000011689 0.000173199 4 6 -0.000232081 -0.000023533 0.000222607 5 1 -0.000015869 -0.000000530 0.000013496 6 1 -0.000019406 -0.000001994 0.000022727 7 8 0.000612667 -0.000033441 -0.000552260 8 16 0.000936063 0.000067565 -0.000980015 9 8 -0.000008325 0.000078291 -0.000023551 10 1 -0.000022155 -0.000002075 0.000020215 11 1 -0.000022952 -0.000003702 0.000024442 12 6 -0.000152188 -0.000004271 0.000140889 13 6 -0.000161903 -0.000010845 0.000174352 14 6 -0.000108523 0.000011143 0.000094881 15 1 -0.000006431 0.000001093 0.000006404 16 1 -0.000008815 0.000001541 0.000006450 17 6 -0.000118562 -0.000007500 0.000137914 18 1 -0.000010849 -0.000000982 0.000013383 19 1 -0.000005036 0.000000106 0.000007736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980015 RMS 0.000232886 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= -0.0000000017 Current lowest Hessian eigenvalue = 0.0000000297 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010980884 at pt 143 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 10.30923 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396784 -0.390574 1.900507 2 6 0 -0.130973 0.786171 1.510297 3 6 0 -1.168013 -1.659988 0.530602 4 6 0 -0.134692 -1.650277 1.394436 5 1 0 -1.571089 -2.593565 0.135628 6 1 0 0.254515 1.733998 1.887864 7 8 0 1.078591 -0.725332 -1.766928 8 16 0 1.647118 0.371864 -1.092831 9 8 0 2.806320 0.628411 -0.334405 10 1 0 0.337381 -2.568361 1.740629 11 1 0 1.232663 -0.443876 2.598497 12 6 0 -1.808049 -0.419653 0.057003 13 6 0 -1.263819 0.865641 0.571486 14 6 0 -2.834986 -0.479622 -0.807087 15 1 0 -3.346054 0.389916 -1.193615 16 1 0 -3.232404 -1.407680 -1.191915 17 6 0 -1.759007 2.061769 0.211865 18 1 0 -1.373935 3.000170 0.581354 19 1 0 -2.588103 2.186447 -0.469033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347412 0.000000 3 C 2.436522 2.831775 0.000000 4 C 1.457884 2.439204 1.346869 0.000000 5 H 3.441001 3.922532 1.090889 2.130170 0.000000 6 H 2.129368 1.090658 3.922358 3.442132 5.013079 7 O 3.745265 3.806296 3.346559 3.510243 3.759098 8 S 3.332375 3.179549 3.832613 3.667478 4.545298 9 O 3.440789 3.472103 4.666940 4.102543 5.455617 10 H 2.184455 3.394892 2.134366 1.088843 2.493776 11 H 1.090287 2.134642 3.393871 2.185137 4.306728 12 C 2.874133 2.525600 1.473898 2.470483 2.188202 13 C 2.470218 1.473438 2.527777 2.877850 3.500071 14 C 4.217029 3.779443 2.441613 3.675422 2.637215 15 H 4.918495 4.219586 3.452375 4.601440 3.717331 16 H 4.875303 4.661952 2.700450 4.042757 2.434884 17 C 3.675993 2.442042 3.781843 4.220919 4.659748 18 H 4.046327 2.703643 4.664982 4.880931 5.614928 19 H 4.600576 3.451957 4.220306 4.920589 4.924271 6 7 8 9 10 6 H 0.000000 7 O 4.481619 0.000000 8 S 3.560800 1.407646 0.000000 9 O 3.559847 2.621028 1.408821 0.000000 10 H 4.305675 4.031018 4.288220 4.541010 0.000000 11 H 2.490965 4.377202 3.803039 3.496871 2.459858 12 C 3.499205 3.428244 3.726499 4.748056 3.471946 13 C 2.189117 3.672365 3.389295 4.176475 3.965237 14 C 4.659173 4.037048 4.571207 5.768492 4.573576 15 H 4.926071 4.598908 4.994222 6.216657 5.561374 16 H 5.613713 4.402376 5.194836 6.430176 4.763440 17 C 2.640204 4.442467 4.019912 4.816132 5.307547 18 H 2.441723 5.040702 4.340236 4.892687 5.939786 19 H 3.720235 4.858769 4.649616 5.616529 6.004103 11 12 13 14 15 11 H 0.000000 12 C 3.963042 0.000000 13 C 3.472179 1.487568 0.000000 14 C 5.305191 1.343447 2.485712 0.000000 15 H 6.003330 2.141240 2.770849 1.080135 0.000000 16 H 5.935735 2.136534 3.486100 1.080427 1.801185 17 C 4.574314 2.486732 1.343599 2.941881 2.699850 18 H 4.767041 3.486917 2.137390 4.021367 3.721988 19 H 5.561168 2.770731 2.140312 2.698732 2.080153 16 17 18 19 16 H 0.000000 17 C 4.022259 0.000000 18 H 5.101718 1.079537 0.000000 19 H 3.722288 1.080077 1.799906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191978 0.7366091 0.7213285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9809217379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 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) = -0.125008393342E-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=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.84D-07 Max=8.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233264 -0.000029845 0.000247820 2 6 -0.000219782 -0.000018824 0.000240673 3 6 -0.000162151 -0.000006863 0.000147160 4 6 -0.000207651 -0.000017315 0.000198905 5 1 -0.000012323 -0.000000056 0.000010216 6 1 -0.000020305 -0.000001724 0.000023543 7 8 0.000572065 -0.000046508 -0.000507100 8 16 0.000886759 0.000054496 -0.000926649 9 8 -0.000025520 0.000066886 -0.000030272 10 1 -0.000019175 -0.000001679 0.000017489 11 1 -0.000022738 -0.000003248 0.000024113 12 6 -0.000137915 -0.000000297 0.000129420 13 6 -0.000154555 -0.000006641 0.000168807 14 6 -0.000101406 0.000012982 0.000090758 15 1 -0.000006956 0.000001387 0.000006944 16 1 -0.000007702 0.000001730 0.000005738 17 6 -0.000112701 -0.000004016 0.000132090 18 1 -0.000010855 -0.000000740 0.000013193 19 1 -0.000003822 0.000000275 0.000007151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926649 RMS 0.000219069 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012178120 at pt 143 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 10.61244 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388091 -0.391438 1.909763 2 6 0 -0.139212 0.785442 1.519565 3 6 0 -1.173718 -1.660160 0.535694 4 6 0 -0.142110 -1.650850 1.401545 5 1 0 -1.576085 -2.593522 0.139536 6 1 0 0.245435 1.733063 1.898410 7 8 0 1.094240 -0.726792 -1.780837 8 16 0 1.658351 0.372229 -1.106371 9 8 0 2.807566 0.630772 -0.333868 10 1 0 0.329398 -2.569107 1.748070 11 1 0 1.222615 -0.445162 2.609275 12 6 0 -1.812960 -0.419602 0.061725 13 6 0 -1.269513 0.865390 0.577775 14 6 0 -2.838760 -0.479105 -0.803757 15 1 0 -3.349366 0.390639 -1.190417 16 1 0 -3.235748 -1.406939 -1.189535 17 6 0 -1.763182 2.061728 0.216762 18 1 0 -1.378699 2.999935 0.587359 19 1 0 -2.590308 2.186799 -0.466440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.436589 2.831814 0.000000 4 C 1.457915 2.439150 1.346848 0.000000 5 H 3.441057 3.922561 1.090874 2.130161 0.000000 6 H 2.129315 1.090625 3.922365 3.442082 5.013074 7 O 3.772484 3.834176 3.373592 3.536947 3.781951 8 S 3.360626 3.208974 3.853257 3.691090 4.561748 9 O 3.454368 3.484629 4.674947 4.113155 5.462288 10 H 2.184452 3.394821 2.134337 1.088851 2.493761 11 H 1.090245 2.134579 3.393872 2.185125 4.306714 12 C 2.874137 2.525641 1.473859 2.470390 2.188172 13 C 2.470114 1.473412 2.527717 2.877690 3.500017 14 C 4.217043 3.779480 2.441595 3.675359 2.637217 15 H 4.918469 4.219592 3.452344 4.601351 3.717326 16 H 4.875357 4.662006 2.700464 4.042744 2.434931 17 C 3.675901 2.442024 3.781751 4.220760 4.659649 18 H 4.046197 2.703575 4.664887 4.880763 5.614826 19 H 4.600490 3.451940 4.220200 4.920425 4.924157 6 7 8 9 10 6 H 0.000000 7 O 4.506463 0.000000 8 S 3.588441 1.407470 0.000000 9 O 3.572482 2.621485 1.408651 0.000000 10 H 4.305615 4.053676 4.308759 4.551374 0.000000 11 H 2.490958 4.401009 3.829362 3.511666 2.459808 12 C 3.499195 3.455606 3.747191 4.754896 3.471862 13 C 2.189064 3.699381 3.413495 4.184342 3.965082 14 C 4.659147 4.060114 4.586977 5.773528 4.573528 15 H 4.926007 4.619835 5.008456 6.220864 5.561304 16 H 5.613702 4.422785 5.208124 6.434755 4.763446 17 C 2.640171 4.464426 4.038809 4.821054 5.307394 18 H 2.441645 5.060857 4.358582 4.897593 5.939619 19 H 3.720192 4.877760 4.664042 5.619239 6.003946 11 12 13 14 15 11 H 0.000000 12 C 3.963001 0.000000 13 C 3.472066 1.487564 0.000000 14 C 5.305159 1.343453 2.485726 0.000000 15 H 6.003268 2.141236 2.770862 1.080128 0.000000 16 H 5.935737 2.136543 3.486108 1.080417 1.801166 17 C 4.574232 2.486667 1.343601 2.941796 2.699754 18 H 4.766935 3.486848 2.137357 4.021281 3.721887 19 H 5.561081 2.770659 2.140328 2.698620 2.080024 16 17 18 19 16 H 0.000000 17 C 4.022161 0.000000 18 H 5.101620 1.079537 0.000000 19 H 3.722151 1.080068 1.799911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139428 0.7311901 0.7160071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5628024606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 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) = -0.126077447238E-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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-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 -0.000223978 -0.000025021 0.000239988 2 6 -0.000217022 -0.000014360 0.000238604 3 6 -0.000136350 -0.000002477 0.000124012 4 6 -0.000185296 -0.000011415 0.000177432 5 1 -0.000009070 0.000000612 0.000007436 6 1 -0.000021126 -0.000001665 0.000024060 7 8 0.000536174 -0.000057158 -0.000468088 8 16 0.000838488 0.000040865 -0.000873564 9 8 -0.000041114 0.000057152 -0.000036637 10 1 -0.000016476 -0.000001218 0.000015041 11 1 -0.000022553 -0.000002885 0.000023633 12 6 -0.000124807 0.000003236 0.000119044 13 6 -0.000147394 -0.000002843 0.000163378 14 6 -0.000094860 0.000014658 0.000086924 15 1 -0.000007352 0.000001563 0.000007427 16 1 -0.000006695 0.000001955 0.000005126 17 6 -0.000107091 -0.000000859 0.000126523 18 1 -0.000010845 -0.000000562 0.000012942 19 1 -0.000002632 0.000000420 0.000006719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873564 RMS 0.000206144 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013395269 at pt 143 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 10.91566 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379233 -0.392158 1.919292 2 6 0 -0.147832 0.784841 1.529333 3 6 0 -1.178828 -1.660170 0.540207 4 6 0 -0.149123 -1.651254 1.408293 5 1 0 -1.580030 -2.593295 0.142348 6 1 0 0.235569 1.732238 1.909905 7 8 0 1.109860 -0.728635 -1.794534 8 16 0 1.669549 0.372398 -1.120001 9 8 0 2.808494 0.633033 -0.333410 10 1 0 0.322098 -2.569660 1.754837 11 1 0 1.212173 -0.446301 2.620593 12 6 0 -1.817695 -0.419423 0.066333 13 6 0 -1.275298 0.865266 0.584229 14 6 0 -2.842510 -0.478487 -0.800355 15 1 0 -3.352997 0.391432 -1.186757 16 1 0 -3.238869 -1.406095 -1.187296 17 6 0 -1.767398 2.061810 0.221753 18 1 0 -1.383697 2.999819 0.593663 19 1 0 -2.592310 2.187271 -0.464034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.436655 2.831855 0.000000 4 C 1.457945 2.439101 1.346828 0.000000 5 H 3.441111 3.922591 1.090860 2.130153 0.000000 6 H 2.129269 1.090593 3.922374 3.442037 5.013072 7 O 3.799939 3.862705 3.399538 3.562914 3.803153 8 S 3.389213 3.239129 3.873096 3.714162 4.576966 9 O 3.467995 3.497531 4.681957 4.122983 5.467602 10 H 2.184451 3.394755 2.134310 1.088858 2.493746 11 H 1.090203 2.134519 3.393873 2.185112 4.306702 12 C 2.874142 2.525681 1.473825 2.470303 2.188145 13 C 2.470017 1.473387 2.527662 2.877539 3.499967 14 C 4.217056 3.779515 2.441581 3.675302 2.637225 15 H 4.918445 4.219597 3.452316 4.601268 3.717328 16 H 4.875410 4.662058 2.700479 4.042736 2.434983 17 C 3.675816 2.442010 3.781662 4.220609 4.659551 18 H 4.046075 2.703511 4.664796 4.880602 5.614726 19 H 4.600410 3.451927 4.220099 4.920269 4.924045 6 7 8 9 10 6 H 0.000000 7 O 4.532455 0.000000 8 S 3.617429 1.407310 0.000000 9 O 3.586176 2.621904 1.408492 0.000000 10 H 4.305562 4.075288 4.328513 4.560722 0.000000 11 H 2.490956 4.425327 3.856358 3.526943 2.459761 12 C 3.499185 3.482673 3.767657 4.761205 3.471783 13 C 2.189012 3.726663 3.437942 4.192058 3.964936 14 C 4.659118 4.083160 4.602701 5.778180 4.573484 15 H 4.925940 4.641233 5.023026 6.224994 5.561238 16 H 5.613689 4.442874 5.221124 6.438770 4.763456 17 C 2.640142 4.486715 4.057957 4.825805 5.307246 18 H 2.441573 5.081602 4.377476 4.902612 5.939458 19 H 3.720154 4.896816 4.678408 5.621512 6.003796 11 12 13 14 15 11 H 0.000000 12 C 3.962962 0.000000 13 C 3.471959 1.487561 0.000000 14 C 5.305128 1.343460 2.485740 0.000000 15 H 6.003207 2.141232 2.770875 1.080122 0.000000 16 H 5.935739 2.136549 3.486115 1.080407 1.801147 17 C 4.574155 2.486605 1.343603 2.941714 2.699664 18 H 4.766836 3.486782 2.137324 4.021198 3.721789 19 H 5.561000 2.770591 2.140344 2.698514 2.079906 16 17 18 19 16 H 0.000000 17 C 4.022066 0.000000 18 H 5.101525 1.079538 0.000000 19 H 3.722019 1.080058 1.799918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087572 0.7258742 0.7107368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1508497604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 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) = -0.127082523668E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-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 -0.000214786 -0.000020869 0.000231566 2 6 -0.000213416 -0.000010406 0.000235202 3 6 -0.000113201 0.000001518 0.000103503 4 6 -0.000164816 -0.000005821 0.000157904 5 1 -0.000006109 0.000001462 0.000005127 6 1 -0.000021823 -0.000001807 0.000024245 7 8 0.000504402 -0.000065558 -0.000434132 8 16 0.000790540 0.000026908 -0.000820095 9 8 -0.000054970 0.000048912 -0.000042629 10 1 -0.000014042 -0.000000687 0.000012850 11 1 -0.000022365 -0.000002608 0.000022974 12 6 -0.000112766 0.000006332 0.000109582 13 6 -0.000140313 0.000000546 0.000157870 14 6 -0.000088870 0.000016161 0.000083325 15 1 -0.000007621 0.000001616 0.000007859 16 1 -0.000005793 0.000002210 0.000004607 17 6 -0.000101744 0.000001989 0.000121179 18 1 -0.000010812 -0.000000440 0.000012630 19 1 -0.000001496 0.000000543 0.000006433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820095 RMS 0.000193854 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 = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014630307 at pt 143 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.21888 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370232 -0.392735 1.929063 2 6 0 -0.156807 0.784366 1.539562 3 6 0 -1.183353 -1.660015 0.544155 4 6 0 -0.155726 -1.651489 1.414677 5 1 0 -1.582948 -2.592877 0.144106 6 1 0 0.224955 1.731521 1.922289 7 8 0 1.125498 -0.730846 -1.808086 8 16 0 1.680671 0.372350 -1.133656 9 8 0 2.809096 0.635213 -0.333038 10 1 0 0.315479 -2.570018 1.760940 11 1 0 1.201370 -0.447294 2.632404 12 6 0 -1.822254 -0.419115 0.070828 13 6 0 -1.281164 0.865271 0.590836 14 6 0 -2.846239 -0.477769 -0.796878 15 1 0 -3.356946 0.392297 -1.182643 16 1 0 -3.241779 -1.405145 -1.185181 17 6 0 -1.771652 2.062016 0.226837 18 1 0 -1.388919 2.999822 0.600254 19 1 0 -2.594121 2.187867 -0.461792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.436718 2.831895 0.000000 4 C 1.457974 2.439054 1.346811 0.000000 5 H 3.441164 3.922620 1.090847 2.130147 0.000000 6 H 2.129228 1.090562 3.922385 3.441997 5.013070 7 O 3.827667 3.891905 3.424498 3.588220 3.822813 8 S 3.418019 3.269890 3.892068 3.736614 4.590910 9 O 3.481643 3.510763 4.687984 4.132032 5.471589 10 H 2.184451 3.394695 2.134284 1.088865 2.493733 11 H 1.090163 2.134464 3.393874 2.185098 4.306691 12 C 2.874148 2.525719 1.473793 2.470221 2.188122 13 C 2.469926 1.473365 2.527611 2.877395 3.499919 14 C 4.217069 3.779547 2.441570 3.675249 2.637240 15 H 4.918419 4.219598 3.452292 4.601189 3.717337 16 H 4.875460 4.662106 2.700496 4.042731 2.435042 17 C 3.675736 2.441999 3.781574 4.220462 4.659451 18 H 4.045959 2.703451 4.664707 4.880446 5.614625 19 H 4.600335 3.451917 4.219999 4.920118 4.923931 6 7 8 9 10 6 H 0.000000 7 O 4.559598 0.000000 8 S 3.647638 1.407166 0.000000 9 O 3.600858 2.622287 1.408343 0.000000 10 H 4.305516 4.095929 4.347409 4.569068 0.000000 11 H 2.490960 4.450181 3.883909 3.542662 2.459717 12 C 3.499173 3.509522 3.787834 4.766983 3.471709 13 C 2.188961 3.754256 3.462558 4.199607 3.964797 14 C 4.659084 4.106250 4.618337 5.782447 4.573445 15 H 4.925864 4.663147 5.037895 6.229038 5.561178 16 H 5.613670 4.462713 5.233800 6.442228 4.763469 17 C 2.640118 4.509376 4.077309 4.830371 5.307101 18 H 2.441506 5.102969 4.396867 4.907723 5.939300 19 H 3.720119 4.915991 4.692691 5.623350 6.003647 11 12 13 14 15 11 H 0.000000 12 C 3.962924 0.000000 13 C 3.471858 1.487560 0.000000 14 C 5.305096 1.343465 2.485753 0.000000 15 H 6.003144 2.141228 2.770885 1.080116 0.000000 16 H 5.935740 2.136554 3.486121 1.080397 1.801130 17 C 4.574084 2.486546 1.343605 2.941638 2.699584 18 H 4.766743 3.486719 2.137291 4.021120 3.721699 19 H 5.560924 2.770527 2.140361 2.698418 2.079807 16 17 18 19 16 H 0.000000 17 C 4.021974 0.000000 18 H 5.101432 1.079540 0.000000 19 H 3.721893 1.080048 1.799924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036518 0.7206633 0.7055242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7452252333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000471 0.000009 0.000502 Rot= 1.000000 -0.000028 0.000023 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) = -0.128027690614E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-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 -0.000205454 -0.000017345 0.000222299 2 6 -0.000208773 -0.000006946 0.000230276 3 6 -0.000092574 0.000005157 0.000085402 4 6 -0.000146021 -0.000000537 0.000140064 5 1 -0.000003440 0.000002470 0.000003253 6 1 -0.000022365 -0.000002130 0.000024091 7 8 0.000476201 -0.000071880 -0.000404244 8 16 0.000742330 0.000012854 -0.000765812 9 8 -0.000066955 0.000041983 -0.000048226 10 1 -0.000011856 -0.000000093 0.000010887 11 1 -0.000022138 -0.000002409 0.000022118 12 6 -0.000101722 0.000009003 0.000100894 13 6 -0.000133238 0.000003530 0.000152140 14 6 -0.000083385 0.000017479 0.000079895 15 1 -0.000007765 0.000001549 0.000008238 16 1 -0.000004996 0.000002488 0.000004175 17 6 -0.000096653 0.000004549 0.000116014 18 1 -0.000010751 -0.000000370 0.000012259 19 1 -0.000000446 0.000000647 0.000006278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765812 RMS 0.000181990 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015888445 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.52210 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361111 -0.393169 1.939036 2 6 0 -0.166107 0.784016 1.550202 3 6 0 -1.187309 -1.659693 0.547559 4 6 0 -0.161922 -1.651552 1.420699 5 1 0 -1.584880 -2.592265 0.144860 6 1 0 0.213642 1.730910 1.935490 7 8 0 1.141215 -0.733410 -1.821564 8 16 0 1.691676 0.372064 -1.147271 9 8 0 2.809374 0.637334 -0.332765 10 1 0 0.309531 -2.570176 1.766391 11 1 0 1.190241 -0.448145 2.644650 12 6 0 -1.826645 -0.418676 0.075214 13 6 0 -1.287103 0.865404 0.597581 14 6 0 -2.849955 -0.476949 -0.793321 15 1 0 -3.361209 0.393232 -1.178084 16 1 0 -3.244498 -1.404090 -1.183172 17 6 0 -1.775948 2.062347 0.232019 18 1 0 -1.394356 2.999947 0.607123 19 1 0 -2.595763 2.188589 -0.459682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347187 0.000000 3 C 2.436780 2.831936 0.000000 4 C 1.458001 2.439012 1.346795 0.000000 5 H 3.441217 3.922649 1.090835 2.130144 0.000000 6 H 2.129194 1.090534 3.922397 3.441962 5.013071 7 O 3.855702 3.921795 3.448589 3.612951 3.841062 8 S 3.446922 3.301124 3.910120 3.758366 4.603549 9 O 3.495284 3.524283 4.693057 4.140318 5.474295 10 H 2.184452 3.394639 2.134260 1.088872 2.493721 11 H 1.090124 2.134412 3.393875 2.185084 4.306681 12 C 2.874154 2.525756 1.473764 2.470144 2.188102 13 C 2.469841 1.473344 2.527563 2.877259 3.499872 14 C 4.217077 3.779573 2.441563 3.675200 2.637264 15 H 4.918387 4.219590 3.452272 4.601114 3.717354 16 H 4.875506 4.662149 2.700516 4.042728 2.435111 17 C 3.675661 2.441992 3.781486 4.220317 4.659347 18 H 4.045849 2.703395 4.664618 4.880291 5.614519 19 H 4.600263 3.451911 4.219899 4.919968 4.923812 6 7 8 9 10 6 H 0.000000 7 O 4.587888 0.000000 8 S 3.678921 1.407036 0.000000 9 O 3.616451 2.622635 1.408203 0.000000 10 H 4.305477 4.115681 4.365378 4.576439 0.000000 11 H 2.490970 4.475583 3.911885 3.558772 2.459676 12 C 3.499159 3.536243 3.807666 4.772240 3.471639 13 C 2.188912 3.782220 3.487265 4.206980 3.964665 14 C 4.659042 4.129466 4.633845 5.786341 4.573410 15 H 4.925778 4.685639 5.053024 6.232997 5.561120 16 H 5.613644 4.482391 5.246125 6.445151 4.763487 17 C 2.640101 4.532471 4.096818 4.834752 5.306957 18 H 2.441448 5.124997 4.416703 4.912909 5.939142 19 H 3.720090 4.935362 4.706875 5.624767 6.003497 11 12 13 14 15 11 H 0.000000 12 C 3.962887 0.000000 13 C 3.471763 1.487560 0.000000 14 C 5.305060 1.343470 2.485764 0.000000 15 H 6.003075 2.141224 2.770893 1.080110 0.000000 16 H 5.935736 2.136559 3.486126 1.080388 1.801114 17 C 4.574018 2.486490 1.343606 2.941570 2.699516 18 H 4.766655 3.486659 2.137258 4.021047 3.721618 19 H 5.560851 2.770467 2.140377 2.698336 2.079740 16 17 18 19 16 H 0.000000 17 C 4.021888 0.000000 18 H 5.101345 1.079542 0.000000 19 H 3.721778 1.080038 1.799932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986399 0.7155570 0.7003736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3459792847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 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) = -0.128915823101E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=8.75D-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 -0.000195811 -0.000014384 0.000212038 2 6 -0.000202999 -0.000003958 0.000223768 3 6 -0.000074340 0.000008467 0.000069493 4 6 -0.000128735 0.000004421 0.000123691 5 1 -0.000001065 0.000003599 0.000001777 6 1 -0.000022727 -0.000002603 0.000023602 7 8 0.000451054 -0.000076318 -0.000377569 8 16 0.000693429 -0.000001064 -0.000710576 9 8 -0.000076923 0.000036185 -0.000053367 10 1 -0.000009898 0.000000554 0.000009124 11 1 -0.000021830 -0.000002277 0.000021060 12 6 -0.000091609 0.000011271 0.000092858 13 6 -0.000126132 0.000006119 0.000146094 14 6 -0.000078354 0.000018606 0.000076580 15 1 -0.000007791 0.000001374 0.000008560 16 1 -0.000004300 0.000002779 0.000003817 17 6 -0.000091805 0.000006835 0.000110985 18 1 -0.000010660 -0.000000345 0.000011831 19 1 0.000000496 0.000000739 0.000006235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710576 RMS 0.000170399 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017176937 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.82532 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351899 -0.393462 1.949169 2 6 0 -0.175698 0.783788 1.561204 3 6 0 -1.190719 -1.659198 0.550442 4 6 0 -0.167716 -1.651440 1.426356 5 1 0 -1.585872 -2.591452 0.144671 6 1 0 0.201682 1.730399 1.949428 7 8 0 1.157079 -0.736313 -1.835034 8 16 0 1.702523 0.371521 -1.160777 9 8 0 2.809334 0.639415 -0.332604 10 1 0 0.304242 -2.570132 1.771204 11 1 0 1.178831 -0.448858 2.657266 12 6 0 -1.830876 -0.418105 0.079496 13 6 0 -1.293110 0.865666 0.604450 14 6 0 -2.853668 -0.476026 -0.789678 15 1 0 -3.365786 0.394237 -1.173089 16 1 0 -3.247048 -1.402926 -1.181249 17 6 0 -1.780292 2.062804 0.237306 18 1 0 -1.400003 3.000194 0.614265 19 1 0 -2.597263 2.189441 -0.457665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347142 0.000000 3 C 2.436841 2.831976 0.000000 4 C 1.458027 2.438972 1.346782 0.000000 5 H 3.441269 3.922678 1.090823 2.130142 0.000000 6 H 2.129167 1.090507 3.922411 3.441932 5.013072 7 O 3.884077 3.952396 3.471941 3.637197 3.858051 8 S 3.475795 3.332695 3.927206 3.779341 4.614862 9 O 3.508890 3.538045 4.697213 4.147864 5.475777 10 H 2.184454 3.394587 2.134237 1.088880 2.493711 11 H 1.090086 2.134366 3.393876 2.185070 4.306672 12 C 2.874158 2.525790 1.473737 2.470070 2.188084 13 C 2.469762 1.473326 2.527516 2.877128 3.499825 14 C 4.217079 3.779590 2.441561 3.675153 2.637298 15 H 4.918348 4.219570 3.452256 4.601039 3.717381 16 H 4.875546 4.662184 2.700540 4.042728 2.435193 17 C 3.675589 2.441989 3.781395 4.220172 4.659236 18 H 4.045742 2.703345 4.664526 4.880136 5.614407 19 H 4.600194 3.451908 4.219794 4.919817 4.923683 6 7 8 9 10 6 H 0.000000 7 O 4.617315 0.000000 8 S 3.711125 1.406921 0.000000 9 O 3.632872 2.622950 1.408072 0.000000 10 H 4.305445 4.134632 4.382354 4.582869 0.000000 11 H 2.490987 4.501540 3.940143 3.575220 2.459637 12 C 3.499143 3.562942 3.827100 4.776999 3.471574 13 C 2.188865 3.810623 3.511983 4.214179 3.964538 14 C 4.658989 4.152904 4.649186 5.789880 4.573379 15 H 4.925674 4.708782 5.068375 6.236877 5.561066 16 H 5.613608 4.502016 5.258074 6.447567 4.763508 17 C 2.640090 4.556073 4.116440 4.838956 5.306809 18 H 2.441400 5.147739 4.436932 4.918166 5.938981 19 H 3.720068 4.955024 4.720949 5.625790 6.003343 11 12 13 14 15 11 H 0.000000 12 C 3.962849 0.000000 13 C 3.471673 1.487561 0.000000 14 C 5.305017 1.343475 2.485774 0.000000 15 H 6.002997 2.141219 2.770899 1.080105 0.000000 16 H 5.935726 2.136562 3.486131 1.080379 1.801099 17 C 4.573955 2.486437 1.343607 2.941511 2.699467 18 H 4.766571 3.486602 2.137225 4.020982 3.721552 19 H 5.560782 2.770412 2.140393 2.698275 2.079716 16 17 18 19 16 H 0.000000 17 C 4.021809 0.000000 18 H 5.101265 1.079545 0.000000 19 H 3.721679 1.080029 1.799940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937357 0.7105530 0.6952877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9530735513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 0.000000 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) = -0.129748919762E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.14D-09 Max=9.48D-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 -0.000185756 -0.000011929 0.000200735 2 6 -0.000196082 -0.000001414 0.000215718 3 6 -0.000058365 0.000011473 0.000055560 4 6 -0.000112803 0.000009043 0.000108600 5 1 0.000001015 0.000004811 0.000000655 6 1 -0.000022894 -0.000003194 0.000022805 7 8 0.000428536 -0.000078975 -0.000353317 8 16 0.000643637 -0.000014714 -0.000654546 9 8 -0.000084821 0.000031338 -0.000058008 10 1 -0.000008151 0.000001240 0.000007542 11 1 -0.000021420 -0.000002202 0.000019813 12 6 -0.000082360 0.000013155 0.000085382 13 6 -0.000118991 0.000008323 0.000139701 14 6 -0.000073723 0.000019545 0.000073327 15 1 -0.000007703 0.000001102 0.000008822 16 1 -0.000003698 0.000003073 0.000003525 17 6 -0.000087202 0.000008862 0.000106060 18 1 -0.000010532 -0.000000357 0.000011350 19 1 0.000001313 0.000000822 0.000006276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654546 RMS 0.000158996 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 = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018514766 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.12854 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342622 -0.393617 1.959415 2 6 0 -0.185548 0.783679 1.572515 3 6 0 -1.193609 -1.658526 0.552829 4 6 0 -0.173111 -1.651152 1.431646 5 1 0 -1.585980 -2.590430 0.143598 6 1 0 0.189130 1.729984 1.964020 7 8 0 1.173170 -0.739547 -1.848563 8 16 0 1.713169 0.370703 -1.174109 9 8 0 2.808986 0.641476 -0.332568 10 1 0 0.299597 -2.569883 1.775387 11 1 0 1.167187 -0.449439 2.670176 12 6 0 -1.834959 -0.417398 0.083681 13 6 0 -1.299181 0.866059 0.611432 14 6 0 -2.857393 -0.474999 -0.785943 15 1 0 -3.370678 0.395311 -1.167667 16 1 0 -3.249456 -1.401652 -1.179391 17 6 0 -1.784695 2.063389 0.242707 18 1 0 -1.405860 3.000562 0.621674 19 1 0 -2.598657 2.190426 -0.455697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.436900 2.832015 0.000000 4 C 1.458052 2.438935 1.346769 0.000000 5 H 3.441320 3.922707 1.090812 2.130143 0.000000 6 H 2.129145 1.090482 3.922425 3.441906 5.013076 7 O 3.912821 3.983730 3.494688 3.661047 3.873936 8 S 3.504505 3.364464 3.943278 3.799461 4.624830 9 O 3.522436 3.552013 4.700500 4.154696 5.476101 10 H 2.184456 3.394540 2.134217 1.088888 2.493704 11 H 1.090049 2.134323 3.393877 2.185056 4.306665 12 C 2.874161 2.525821 1.473713 2.470000 2.188070 13 C 2.469688 1.473310 2.527471 2.877001 3.499777 14 C 4.217073 3.779596 2.441562 3.675106 2.637344 15 H 4.918296 4.219535 3.452244 4.600964 3.717420 16 H 4.875578 4.662208 2.700570 4.042729 2.435292 17 C 3.675519 2.441990 3.781297 4.220023 4.659114 18 H 4.045639 2.703300 4.664429 4.879977 5.614285 19 H 4.600126 3.451909 4.219682 4.919661 4.923541 6 7 8 9 10 6 H 0.000000 7 O 4.647870 0.000000 8 S 3.744087 1.406820 0.000000 9 O 3.650042 2.623234 1.407950 0.000000 10 H 4.305419 4.152863 4.398268 4.588391 0.000000 11 H 2.491011 4.528045 3.968533 3.591945 2.459601 12 C 3.499123 3.589733 3.846083 4.781287 3.471512 13 C 2.188819 3.839540 3.536635 4.221209 3.964414 14 C 4.658921 4.176671 4.664324 5.793091 4.573350 15 H 4.925550 4.732660 5.083911 6.240691 5.561013 16 H 5.613559 4.521703 5.269622 6.449512 4.763534 17 C 2.640088 4.580265 4.136134 4.843004 5.306655 18 H 2.441364 5.171256 4.457504 4.923494 5.938813 19 H 3.720053 4.975088 4.734908 5.626456 6.003179 11 12 13 14 15 11 H 0.000000 12 C 3.962810 0.000000 13 C 3.471589 1.487562 0.000000 14 C 5.304965 1.343478 2.485783 0.000000 15 H 6.002904 2.141214 2.770902 1.080099 0.000000 16 H 5.935706 2.136564 3.486135 1.080371 1.801086 17 C 4.573896 2.486387 1.343608 2.941465 2.699441 18 H 4.766492 3.486548 2.137192 4.020928 3.721503 19 H 5.560715 2.770362 2.140409 2.698240 2.079749 16 17 18 19 16 H 0.000000 17 C 4.021741 0.000000 18 H 5.101193 1.079549 0.000000 19 H 3.721599 1.080019 1.799948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889547 0.7056477 0.6902683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5664179285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 0.000025 -0.000003 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) = -0.130528430612E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175264 -0.000009906 0.000188443 2 6 -0.000188079 0.000000711 0.000206269 3 6 -0.000044506 0.000014188 0.000043411 4 6 -0.000098099 0.000013313 0.000094646 5 1 0.000002804 0.000006068 -0.000000153 6 1 -0.000022864 -0.000003876 0.000021735 7 8 0.000408286 -0.000079910 -0.000330774 8 16 0.000592911 -0.000028021 -0.000598216 9 8 -0.000090601 0.000027272 -0.000062063 10 1 -0.000006597 0.000001953 0.000006118 11 1 -0.000020890 -0.000002172 0.000018400 12 6 -0.000073927 0.000014678 0.000078388 13 6 -0.000111841 0.000010155 0.000132968 14 6 -0.000069435 0.000020297 0.000070099 15 1 -0.000007510 0.000000742 0.000009025 16 1 -0.000003184 0.000003364 0.000003287 17 6 -0.000082828 0.000010645 0.000101215 18 1 -0.000010371 -0.000000401 0.000010826 19 1 0.000001993 0.000000899 0.000006376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598216 RMS 0.000147756 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019909123 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.43177 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333311 -0.393635 1.969722 2 6 0 -0.195627 0.783688 1.584082 3 6 0 -1.196003 -1.657671 0.554742 4 6 0 -0.178112 -1.650684 1.436562 5 1 0 -1.585259 -2.589190 0.141702 6 1 0 0.176041 1.729658 1.979185 7 8 0 1.189570 -0.743108 -1.862208 8 16 0 1.723569 0.369594 -1.187200 9 8 0 2.808346 0.643535 -0.332673 10 1 0 0.295586 -2.569421 1.778946 11 1 0 1.155361 -0.449893 2.683301 12 6 0 -1.838911 -0.416553 0.087774 13 6 0 -1.305316 0.866584 0.618515 14 6 0 -2.861142 -0.473867 -0.782110 15 1 0 -3.375887 0.396454 -1.161826 16 1 0 -3.251749 -1.400266 -1.177577 17 6 0 -1.789171 2.064105 0.248234 18 1 0 -1.411929 3.001055 0.629351 19 1 0 -2.599984 2.191549 -0.453734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.436957 2.832054 0.000000 4 C 1.458076 2.438900 1.346758 0.000000 5 H 3.441371 3.922734 1.090802 2.130145 0.000000 6 H 2.129130 1.090460 3.922441 3.441886 5.013080 7 O 3.941954 4.015818 3.516964 3.684580 3.888875 8 S 3.532915 3.396291 3.958291 3.818643 4.633436 9 O 3.535894 3.566153 4.702964 4.160837 5.475336 10 H 2.184460 3.394496 2.134198 1.088896 2.493699 11 H 1.090013 2.134285 3.393878 2.185042 4.306660 12 C 2.874161 2.525846 1.473691 2.469932 2.188059 13 C 2.469617 1.473297 2.527425 2.876878 3.499727 14 C 4.217054 3.779587 2.441568 3.675058 2.637404 15 H 4.918229 4.219480 3.452235 4.600886 3.717473 16 H 4.875598 4.662220 2.700607 4.042731 2.435410 17 C 3.675450 2.441996 3.781192 4.219868 4.658978 18 H 4.045537 2.703261 4.664324 4.879812 5.614150 19 H 4.600058 3.451913 4.219560 4.919496 4.923380 6 7 8 9 10 6 H 0.000000 7 O 4.679542 0.000000 8 S 3.777646 1.406733 0.000000 9 O 3.667885 2.623489 1.407835 0.000000 10 H 4.305400 4.170448 4.413045 4.593037 0.000000 11 H 2.491042 4.555086 3.996899 3.608884 2.459568 12 C 3.499098 3.616733 3.864563 4.785139 3.471453 13 C 2.188776 3.869050 3.561144 4.228087 3.964293 14 C 4.658836 4.200877 4.679220 5.796005 4.573324 15 H 4.925401 4.757366 5.099590 6.244460 5.560959 16 H 5.613494 4.541573 5.280747 6.451026 4.763563 17 C 2.640096 4.605139 4.155861 4.846920 5.306492 18 H 2.441342 5.195615 4.478369 4.928906 5.938634 19 H 3.720048 4.995671 4.748748 5.626815 6.003001 11 12 13 14 15 11 H 0.000000 12 C 3.962769 0.000000 13 C 3.471511 1.487564 0.000000 14 C 5.304899 1.343480 2.485790 0.000000 15 H 6.002792 2.141209 2.770902 1.080095 0.000000 16 H 5.935673 2.136566 3.486137 1.080363 1.801073 17 C 4.573839 2.486339 1.343607 2.941433 2.699443 18 H 4.766417 3.486496 2.137159 4.020885 3.721476 19 H 5.560650 2.770317 2.140424 2.698235 2.079852 16 17 18 19 16 H 0.000000 17 C 4.021683 0.000000 18 H 5.101132 1.079554 0.000000 19 H 3.721543 1.080009 1.799957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843135 0.7008367 0.6853173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1859169062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -0.000005 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) = -0.131255562050E-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=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-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 -0.000164376 -0.000008250 0.000175287 2 6 -0.000179113 0.000002444 0.000195636 3 6 -0.000032613 0.000016632 0.000032839 4 6 -0.000084523 0.000017223 0.000081735 5 1 0.000004309 0.000007335 -0.000000693 6 1 -0.000022644 -0.000004624 0.000020436 7 8 0.000390005 -0.000079124 -0.000309305 8 16 0.000541422 -0.000040984 -0.000542314 9 8 -0.000094288 0.000023829 -0.000065448 10 1 -0.000005220 0.000002684 0.000004837 11 1 -0.000020235 -0.000002176 0.000016855 12 6 -0.000066257 0.000015862 0.000071831 13 6 -0.000104721 0.000011626 0.000125946 14 6 -0.000065446 0.000020869 0.000066870 15 1 -0.000007219 0.000000308 0.000009171 16 1 -0.000002748 0.000003649 0.000003092 17 6 -0.000078687 0.000012195 0.000096450 18 1 -0.000010174 -0.000000469 0.000010264 19 1 0.000002530 0.000000971 0.000006511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542314 RMS 0.000136704 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021374796 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.73499 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323999 -0.393516 1.980039 2 6 0 -0.205901 0.783811 1.595856 3 6 0 -1.197929 -1.656627 0.556200 4 6 0 -0.182719 -1.650031 1.441093 5 1 0 -1.583763 -2.587721 0.139036 6 1 0 0.162468 1.729417 1.994845 7 8 0 1.206363 -0.746992 -1.876022 8 16 0 1.733676 0.368177 -1.199986 9 8 0 2.807433 0.645607 -0.332935 10 1 0 0.292202 -2.568742 1.781877 11 1 0 1.143410 -0.450223 2.696559 12 6 0 -1.842744 -0.415565 0.091781 13 6 0 -1.311514 0.867241 0.625688 14 6 0 -2.864933 -0.472626 -0.778172 15 1 0 -3.381417 0.397667 -1.155571 16 1 0 -3.253953 -1.398764 -1.175790 17 6 0 -1.793737 2.064953 0.253902 18 1 0 -1.418216 3.001671 0.637297 19 1 0 -2.601288 2.192814 -0.451726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.437013 2.832091 0.000000 4 C 1.458100 2.438868 1.346748 0.000000 5 H 3.441421 3.922761 1.090793 2.130150 0.000000 6 H 2.129121 1.090440 3.922458 3.441870 5.013086 7 O 3.971488 4.048677 3.538892 3.707867 3.903017 8 S 3.560888 3.428037 3.972194 3.836799 4.640659 9 O 3.549235 3.580435 4.704654 4.166310 5.473552 10 H 2.184465 3.394455 2.134181 1.088905 2.493698 11 H 1.089978 2.134251 3.393879 2.185029 4.306657 12 C 2.874157 2.525867 1.473671 2.469865 2.188050 13 C 2.469550 1.473285 2.527378 2.876756 3.499673 14 C 4.217021 3.779563 2.441579 3.675009 2.637479 15 H 4.918142 4.219403 3.452231 4.600804 3.717540 16 H 4.875604 4.662218 2.700651 4.042732 2.435553 17 C 3.675381 2.442005 3.781075 4.219705 4.658826 18 H 4.045438 2.703229 4.664209 4.879639 5.613998 19 H 4.599988 3.451922 4.219423 4.919319 4.923197 6 7 8 9 10 6 H 0.000000 7 O 4.712317 0.000000 8 S 3.811642 1.406658 0.000000 9 O 3.686332 2.623715 1.407729 0.000000 10 H 4.305388 4.187444 4.426607 4.596831 0.000000 11 H 2.491080 4.582633 4.025078 3.625968 2.459537 12 C 3.499069 3.644056 3.882486 4.788593 3.471396 13 C 2.188736 3.899232 3.585434 4.234833 3.964172 14 C 4.658731 4.225637 4.693835 5.798657 4.573298 15 H 4.925221 4.782993 5.115371 6.248206 5.560905 16 H 5.613410 4.561748 5.291418 6.452151 4.763597 17 C 2.640115 4.630790 4.175582 4.850742 5.306316 18 H 2.441338 5.220887 4.499480 4.934420 5.938443 19 H 3.720054 5.016900 4.762469 5.626920 6.002807 11 12 13 14 15 11 H 0.000000 12 C 3.962725 0.000000 13 C 3.471436 1.487567 0.000000 14 C 5.304816 1.343482 2.485795 0.000000 15 H 6.002656 2.141202 2.770899 1.080090 0.000000 16 H 5.935622 2.136568 3.486139 1.080356 1.801061 17 C 4.573786 2.486294 1.343606 2.941419 2.699479 18 H 4.766347 3.486448 2.137127 4.020856 3.721475 19 H 5.560585 2.770277 2.140440 2.698267 2.080037 16 17 18 19 16 H 0.000000 17 C 4.021640 0.000000 18 H 5.101083 1.079559 0.000000 19 H 3.721515 1.079999 1.799967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798293 0.6961159 0.6804368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8115073847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 0.000024 -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) = -0.131931530507E-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=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153194 -0.000006901 0.000161462 2 6 -0.000169350 0.000003805 0.000184081 3 6 -0.000022549 0.000018817 0.000023669 4 6 -0.000071985 0.000020771 0.000069796 5 1 0.000005545 0.000008584 -0.000001008 6 1 -0.000022250 -0.000005418 0.000018955 7 8 0.000373419 -0.000076574 -0.000288358 8 16 0.000489517 -0.000053685 -0.000487753 9 8 -0.000095950 0.000020896 -0.000068056 10 1 -0.000004011 0.000003427 0.000003685 11 1 -0.000019456 -0.000002207 0.000015218 12 6 -0.000059303 0.000016723 0.000065671 13 6 -0.000097686 0.000012751 0.000118708 14 6 -0.000061717 0.000021268 0.000063631 15 1 -0.000006837 -0.000000191 0.000009261 16 1 -0.000002382 0.000003921 0.000002933 17 6 -0.000074783 0.000013535 0.000091766 18 1 -0.000009950 -0.000000562 0.000009675 19 1 0.000002923 0.000001041 0.000006665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489517 RMS 0.000125913 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022932015 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 13.03821 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314721 -0.393262 1.990308 2 6 0 -0.216339 0.784048 1.607784 3 6 0 -1.199409 -1.655385 0.557218 4 6 0 -0.186929 -1.649188 1.445222 5 1 0 -1.581545 -2.586011 0.135652 6 1 0 0.148464 1.729256 2.010923 7 8 0 1.223632 -0.751203 -1.890041 8 16 0 1.743442 0.366437 -1.212404 9 8 0 2.806270 0.647706 -0.333368 10 1 0 0.289444 -2.567838 1.784170 11 1 0 1.131395 -0.450433 2.709858 12 6 0 -1.846475 -0.414432 0.095706 13 6 0 -1.317778 0.868034 0.632942 14 6 0 -2.868780 -0.471275 -0.774124 15 1 0 -3.387274 0.398948 -1.148909 16 1 0 -3.256094 -1.397142 -1.174011 17 6 0 -1.798414 2.065937 0.259727 18 1 0 -1.424730 3.002414 0.645517 19 1 0 -2.602615 2.194227 -0.449625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.437067 2.832128 0.000000 4 C 1.458123 2.438837 1.346739 0.000000 5 H 3.441471 3.922787 1.090784 2.130156 0.000000 6 H 2.129119 1.090422 3.922476 3.441858 5.013093 7 O 4.001418 4.082314 3.560583 3.730956 3.916500 8 S 3.588279 3.459566 3.984934 3.853835 4.646476 9 O 3.562428 3.594832 4.705617 4.171132 5.470815 10 H 2.184471 3.394417 2.134167 1.088915 2.493700 11 H 1.089944 2.134221 3.393880 2.185017 4.306655 12 C 2.874149 2.525881 1.473652 2.469799 2.188045 13 C 2.469486 1.473275 2.527329 2.876635 3.499614 14 C 4.216972 3.779519 2.441595 3.674956 2.637570 15 H 4.918033 4.219299 3.452232 4.600716 3.717625 16 H 4.875594 4.662198 2.700703 4.042733 2.435722 17 C 3.675311 2.442020 3.780945 4.219531 4.658653 18 H 4.045339 2.703205 4.664082 4.879455 5.613827 19 H 4.599915 3.451934 4.219269 4.919128 4.922988 6 7 8 9 10 6 H 0.000000 7 O 4.746175 0.000000 8 S 3.845915 1.406596 0.000000 9 O 3.705318 2.623913 1.407629 0.000000 10 H 4.305381 4.203890 4.438866 4.599793 0.000000 11 H 2.491126 4.610644 4.052902 3.643122 2.459509 12 C 3.499033 3.671806 3.899796 4.791688 3.471342 13 C 2.188698 3.930158 3.609428 4.241470 3.964052 14 C 4.658603 4.251055 4.708125 5.801084 4.573273 15 H 4.925008 4.809634 5.131211 6.251957 5.560848 16 H 5.613305 4.582345 5.301608 6.452933 4.763634 17 C 2.640147 4.657310 4.195261 4.854509 5.306124 18 H 2.441353 5.247144 4.520792 4.940063 5.938235 19 H 3.720071 5.038901 4.776071 5.626835 6.002592 11 12 13 14 15 11 H 0.000000 12 C 3.962676 0.000000 13 C 3.471367 1.487569 0.000000 14 C 5.304712 1.343482 2.485798 0.000000 15 H 6.002492 2.141195 2.770893 1.080087 0.000000 16 H 5.935551 2.136570 3.486141 1.080349 1.801049 17 C 4.573735 2.486251 1.343604 2.941424 2.699552 18 H 4.766281 3.486402 2.137095 4.020843 3.721502 19 H 5.560521 2.770241 2.140454 2.698341 2.080316 16 17 18 19 16 H 0.000000 17 C 4.021611 0.000000 18 H 5.101047 1.079566 0.000000 19 H 3.721519 1.079989 1.799977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755208 0.6914817 0.6756294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4432088998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 0.000023 -0.000008 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) = -0.132557749126E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 -0.000141851 -0.000005792 0.000147195 2 6 -0.000158962 0.000004805 0.000171900 3 6 -0.000014160 0.000020760 0.000015720 4 6 -0.000060438 0.000023954 0.000058810 5 1 0.000006528 0.000009794 -0.000001140 6 1 -0.000021706 -0.000006241 0.000017343 7 8 0.000358283 -0.000072175 -0.000267431 8 16 0.000437732 -0.000066228 -0.000435536 9 8 -0.000095753 0.000018340 -0.000069817 10 1 -0.000002955 0.000004177 0.000002646 11 1 -0.000018563 -0.000002254 0.000013532 12 6 -0.000053018 0.000017279 0.000059878 13 6 -0.000090829 0.000013541 0.000111350 14 6 -0.000058211 0.000021510 0.000060383 15 1 -0.000006381 -0.000000750 0.000009310 16 1 -0.000002071 0.000004181 0.000002794 17 6 -0.000071111 0.000014662 0.000087179 18 1 -0.000009709 -0.000000675 0.000009078 19 1 0.000003177 0.000001112 0.000006805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437732 RMS 0.000115485 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024631555 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 13.34143 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305516 -0.392870 2.000471 2 6 0 -0.226909 0.784397 1.619816 3 6 0 -1.200466 -1.653937 0.557807 4 6 0 -0.190736 -1.648148 1.448928 5 1 0 -1.578655 -2.584049 0.131594 6 1 0 0.134080 1.729169 2.027344 7 8 0 1.241449 -0.755741 -1.904285 8 16 0 1.752818 0.364358 -1.224395 9 8 0 2.804878 0.649841 -0.333985 10 1 0 0.287316 -2.566699 1.785807 11 1 0 1.119382 -0.450525 2.723110 12 6 0 -1.850117 -0.413147 0.099553 13 6 0 -1.324110 0.868965 0.640268 14 6 0 -2.872700 -0.469810 -0.769961 15 1 0 -3.393464 0.400298 -1.141845 16 1 0 -3.258198 -1.395397 -1.172229 17 6 0 -1.803224 2.067059 0.265724 18 1 0 -1.431485 3.003285 0.654020 19 1 0 -2.604015 2.195792 -0.447381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.437120 2.832163 0.000000 4 C 1.458146 2.438808 1.346731 0.000000 5 H 3.441521 3.922811 1.090776 2.130164 0.000000 6 H 2.129122 1.090407 3.922494 3.441851 5.013100 7 O 4.031720 4.116721 3.582123 3.753876 3.929440 8 S 3.614947 3.490744 3.996455 3.869656 4.650863 9 O 3.575436 3.609318 4.705897 4.175312 5.467190 10 H 2.184478 3.394381 2.134154 1.088925 2.493706 11 H 1.089912 2.134195 3.393881 2.185005 4.306655 12 C 2.874136 2.525889 1.473636 2.469734 2.188043 13 C 2.469425 1.473267 2.527276 2.876513 3.499550 14 C 4.216903 3.779455 2.441616 3.674899 2.637681 15 H 4.917898 4.219167 3.452236 4.600620 3.717728 16 H 4.875567 4.662159 2.700764 4.042731 2.435921 17 C 3.675240 2.442040 3.780799 4.219343 4.658458 18 H 4.045241 2.703189 4.663941 4.879259 5.613634 19 H 4.599839 3.451952 4.219095 4.918920 4.922748 6 7 8 9 10 6 H 0.000000 7 O 4.781083 0.000000 8 S 3.880313 1.406546 0.000000 9 O 3.724780 2.624083 1.407537 0.000000 10 H 4.305381 4.219800 4.449731 4.601930 0.000000 11 H 2.491180 4.639056 4.080205 3.660264 2.459484 12 C 3.498990 3.700070 3.916439 4.794463 3.471291 13 C 2.188663 3.961883 3.633055 4.248026 3.963930 14 C 4.658449 4.277227 4.722051 5.803325 4.573248 15 H 4.924756 4.837372 5.147070 6.255746 5.560788 16 H 5.613175 4.603465 5.311285 6.453413 4.763675 17 C 2.640194 4.684782 4.214865 4.858268 5.305914 18 H 2.441390 5.274446 4.542264 4.945870 5.938008 19 H 3.720103 5.061789 4.789561 5.626628 6.002353 11 12 13 14 15 11 H 0.000000 12 C 3.962621 0.000000 13 C 3.471301 1.487572 0.000000 14 C 5.304586 1.343481 2.485799 0.000000 15 H 6.002295 2.141187 2.770885 1.080083 0.000000 16 H 5.935457 2.136571 3.486141 1.080343 1.801039 17 C 4.573686 2.486209 1.343601 2.941450 2.699668 18 H 4.766221 3.486358 2.137063 4.020847 3.721563 19 H 5.560457 2.770210 2.140469 2.698459 2.080699 16 17 18 19 16 H 0.000000 17 C 4.021600 0.000000 18 H 5.101026 1.079574 0.000000 19 H 3.721558 1.079980 1.799987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714076 0.6869317 0.6708985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0811564731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 0.000022 -0.000010 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) = -0.133135936983E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-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 -0.000130515 -0.000004868 0.000132738 2 6 -0.000148177 0.000005452 0.000159389 3 6 -0.000007294 0.000022478 0.000008839 4 6 -0.000049827 0.000026778 0.000048738 5 1 0.000007274 0.000010942 -0.000001127 6 1 -0.000021029 -0.000007085 0.000015646 7 8 0.000344363 -0.000065864 -0.000246154 8 16 0.000386706 -0.000078773 -0.000386601 9 8 -0.000093911 0.000016109 -0.000070692 10 1 -0.000002050 0.000004935 0.000001715 11 1 -0.000017568 -0.000002311 0.000011839 12 6 -0.000047362 0.000017548 0.000054443 13 6 -0.000084184 0.000014016 0.000103966 14 6 -0.000054905 0.000021601 0.000057134 15 1 -0.000005844 -0.000001359 0.000009314 16 1 -0.000001817 0.000004426 0.000002679 17 6 -0.000067704 0.000015600 0.000082730 18 1 -0.000009447 -0.000000807 0.000008469 19 1 0.000003293 0.000001182 0.000006932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386706 RMS 0.000105537 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026558612 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.64465 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296425 -0.392340 2.010466 2 6 0 -0.237579 0.784857 1.631902 3 6 0 -1.201119 -1.652275 0.557974 4 6 0 -0.194131 -1.646905 1.452185 5 1 0 -1.575142 -2.581821 0.126899 6 1 0 0.119371 1.729151 2.044033 7 8 0 1.259876 -0.760610 -1.918757 8 16 0 1.761761 0.361927 -1.235905 9 8 0 2.803284 0.652021 -0.334796 10 1 0 0.285825 -2.565316 1.786764 11 1 0 1.107439 -0.450501 2.736216 12 6 0 -1.853685 -0.411707 0.103322 13 6 0 -1.330512 0.870036 0.647657 14 6 0 -2.876705 -0.468229 -0.765684 15 1 0 -3.399993 0.401716 -1.134384 16 1 0 -3.260287 -1.393524 -1.170433 17 6 0 -1.808193 2.068322 0.271913 18 1 0 -1.438498 3.004284 0.662815 19 1 0 -2.605542 2.197513 -0.444942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346946 0.000000 3 C 2.437172 2.832198 0.000000 4 C 1.458169 2.438781 1.346725 0.000000 5 H 3.441572 3.922835 1.090768 2.130174 0.000000 6 H 2.129131 1.090393 3.922513 3.441849 5.013109 7 O 4.062346 4.151869 3.603577 3.776626 3.941935 8 S 3.640749 3.521441 4.006704 3.884167 4.653796 9 O 3.588214 3.623864 4.705535 4.178858 5.462738 10 H 2.184486 3.394348 2.134144 1.088936 2.493716 11 H 1.089880 2.134173 3.393883 2.184995 4.306658 12 C 2.874116 2.525890 1.473621 2.469668 2.188044 13 C 2.469366 1.473260 2.527220 2.876390 3.499479 14 C 4.216814 3.779368 2.441644 3.674836 2.637811 15 H 4.917735 4.219004 3.452246 4.600515 3.717851 16 H 4.875519 4.662101 2.700836 4.042727 2.436152 17 C 3.675165 2.442064 3.780637 4.219141 4.658238 18 H 4.045142 2.703182 4.663784 4.879048 5.613417 19 H 4.599758 3.451973 4.218899 4.918692 4.922475 6 7 8 9 10 6 H 0.000000 7 O 4.816988 0.000000 8 S 3.914683 1.406508 0.000000 9 O 3.744653 2.624226 1.407452 0.000000 10 H 4.305386 4.235166 4.459111 4.603246 0.000000 11 H 2.491241 4.667781 4.106814 3.677303 2.459461 12 C 3.498940 3.728914 3.932365 4.796960 3.471240 13 C 2.188631 3.994446 3.656246 4.254529 3.963806 14 C 4.658268 4.304227 4.735572 5.805420 4.573222 15 H 4.924464 4.866275 5.162906 6.259604 5.560723 16 H 5.613019 4.625197 5.320420 6.453637 4.763719 17 C 2.640255 4.713273 4.234368 4.862070 5.305685 18 H 2.441451 5.302845 4.563863 4.951877 5.937760 19 H 3.720149 5.085674 4.802951 5.626373 6.002087 11 12 13 14 15 11 H 0.000000 12 C 3.962561 0.000000 13 C 3.471240 1.487574 0.000000 14 C 5.304434 1.343479 2.485799 0.000000 15 H 6.002063 2.141178 2.770874 1.080081 0.000000 16 H 5.935337 2.136573 3.486142 1.080337 1.801029 17 C 4.573639 2.486170 1.343596 2.941499 2.699829 18 H 4.766165 3.486317 2.137031 4.020869 3.721658 19 H 5.560393 2.770182 2.140482 2.698626 2.081194 16 17 18 19 16 H 0.000000 17 C 4.021606 0.000000 18 H 5.101021 1.079584 0.000000 19 H 3.721635 1.079971 1.799998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675106 0.6824646 0.6662481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7256067918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000440 0.000110 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 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) = -0.133668154687E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119349 -0.000004072 0.000118336 2 6 -0.000137154 0.000005761 0.000146824 3 6 -0.000001812 0.000023980 0.000002879 4 6 -0.000040140 0.000029242 0.000039596 5 1 0.000007808 0.000012016 -0.000001011 6 1 -0.000020247 -0.000007931 0.000013912 7 8 0.000331401 -0.000057602 -0.000224229 8 16 0.000337185 -0.000091415 -0.000341810 9 8 -0.000090698 0.000014115 -0.000070669 10 1 -0.000001285 0.000005698 0.000000880 11 1 -0.000016490 -0.000002371 0.000010183 12 6 -0.000042291 0.000017548 0.000049350 13 6 -0.000077847 0.000014193 0.000096658 14 6 -0.000051778 0.000021558 0.000053906 15 1 -0.000005248 -0.000002019 0.000009292 16 1 -0.000001600 0.000004659 0.000002573 17 6 -0.000064551 0.000016341 0.000078445 18 1 -0.000009184 -0.000000958 0.000007875 19 1 0.000003279 0.000001257 0.000007011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341810 RMS 0.000096194 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028870037 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.94786 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287491 -0.391670 2.020229 2 6 0 -0.248314 0.785428 1.643989 3 6 0 -1.201387 -1.650390 0.557724 4 6 0 -0.197103 -1.645450 1.454964 5 1 0 -1.571051 -2.579318 0.121602 6 1 0 0.104391 1.729198 2.060917 7 8 0 1.278955 -0.765808 -1.933437 8 16 0 1.770233 0.359132 -1.246889 9 8 0 2.801512 0.654252 -0.335807 10 1 0 0.284981 -2.563680 1.787013 11 1 0 1.095641 -0.450362 2.749080 12 6 0 -1.857191 -0.410108 0.107012 13 6 0 -1.336989 0.871248 0.655098 14 6 0 -2.880810 -0.466530 -0.761290 15 1 0 -3.406866 0.403201 -1.126533 16 1 0 -3.262381 -1.391519 -1.168616 17 6 0 -1.813348 2.069727 0.278313 18 1 0 -1.445791 3.005411 0.671914 19 1 0 -2.607254 2.199392 -0.442254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.437223 2.832231 0.000000 4 C 1.458191 2.438755 1.346718 0.000000 5 H 3.441623 3.922857 1.090761 2.130187 0.000000 6 H 2.129146 1.090382 3.922533 3.441850 5.013119 7 O 4.093221 4.187703 3.624978 3.799181 3.954054 8 S 3.665554 3.551540 4.015636 3.897277 4.655259 9 O 3.600716 3.638439 4.704569 4.181768 5.457518 10 H 2.184496 3.394316 2.134137 1.088948 2.493731 11 H 1.089851 2.134155 3.393884 2.184985 4.306662 12 C 2.874091 2.525884 1.473607 2.469602 2.188049 13 C 2.469308 1.473256 2.527159 2.876265 3.499401 14 C 4.216703 3.779259 2.441676 3.674767 2.637961 15 H 4.917541 4.218808 3.452260 4.600400 3.717994 16 H 4.875451 4.662021 2.700918 4.042719 2.436416 17 C 3.675088 2.442094 3.780455 4.218922 4.657992 18 H 4.045044 2.703184 4.663610 4.878821 5.613174 19 H 4.599672 3.452000 4.218678 4.918443 4.922166 6 7 8 9 10 6 H 0.000000 7 O 4.853815 0.000000 8 S 3.948885 1.406482 0.000000 9 O 3.764872 2.624342 1.407374 0.000000 10 H 4.305396 4.249950 4.466918 4.603735 0.000000 11 H 2.491310 4.696709 4.132568 3.694143 2.459442 12 C 3.498883 3.758373 3.947529 4.799215 3.471192 13 C 2.188603 4.027857 3.678947 4.261006 3.963679 14 C 4.658057 4.332105 4.748655 5.807406 4.573195 15 H 4.924128 4.896386 5.178686 6.263564 5.560654 16 H 5.612835 4.647602 5.328988 6.453646 4.763767 17 C 2.640334 4.742830 4.253755 4.865968 5.305433 18 H 2.441539 5.332371 4.585565 4.958127 5.937490 19 H 3.720211 5.110642 4.816263 5.626148 6.001793 11 12 13 14 15 11 H 0.000000 12 C 3.962494 0.000000 13 C 3.471182 1.487576 0.000000 14 C 5.304255 1.343476 2.485797 0.000000 15 H 6.001793 2.141168 2.770861 1.080079 0.000000 16 H 5.935189 2.136575 3.486141 1.080332 1.801019 17 C 4.573593 2.486132 1.343591 2.941572 2.700038 18 H 4.766115 3.486278 2.137000 4.020911 3.721791 19 H 5.560328 2.770159 2.140496 2.698844 2.081807 16 17 18 19 16 H 0.000000 17 C 4.021632 0.000000 18 H 5.101034 1.079594 0.000000 19 H 3.721752 1.079962 1.800010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638513 0.6780803 0.6616827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3769518601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -0.000013 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) = -0.134156771887E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-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 -0.000108515 -0.000003351 0.000104214 2 6 -0.000126098 0.000005727 0.000134458 3 6 0.000002427 0.000025296 -0.000002276 4 6 -0.000031339 0.000031354 0.000031361 5 1 0.000008145 0.000013000 -0.000000818 6 1 -0.000019377 -0.000008772 0.000012183 7 8 0.000319121 -0.000047440 -0.000201502 8 16 0.000289996 -0.000104224 -0.000301752 9 8 -0.000086474 0.000012333 -0.000069838 10 1 -0.000000659 0.000006464 0.000000134 11 1 -0.000015343 -0.000002425 0.000008598 12 6 -0.000037770 0.000017292 0.000044599 13 6 -0.000071855 0.000014087 0.000089506 14 6 -0.000048801 0.000021392 0.000050704 15 1 -0.000004589 -0.000002719 0.000009244 16 1 -0.000001423 0.000004878 0.000002478 17 6 -0.000061675 0.000016904 0.000074367 18 1 -0.000008914 -0.000001128 0.000007295 19 1 0.000003142 0.000001332 0.000007045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319121 RMS 0.000087572 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031820168 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 14.25106 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278759 -0.390859 2.029695 2 6 0 -0.259080 0.786107 1.656025 3 6 0 -1.201289 -1.648276 0.557057 4 6 0 -0.199641 -1.643779 1.457233 5 1 0 -1.566431 -2.576527 0.115733 6 1 0 0.089196 1.729303 2.077922 7 8 0 1.298707 -0.771332 -1.948281 8 16 0 1.778207 0.355959 -1.257311 9 8 0 2.799586 0.656541 -0.337018 10 1 0 0.284794 -2.561781 1.786521 11 1 0 1.084063 -0.450107 2.761601 12 6 0 -1.860649 -0.408347 0.110621 13 6 0 -1.343545 0.872602 0.662581 14 6 0 -2.885025 -0.464712 -0.756785 15 1 0 -3.414086 0.404751 -1.118305 16 1 0 -3.264498 -1.389381 -1.166776 17 6 0 -1.818724 2.071274 0.284946 18 1 0 -1.453388 3.006664 0.681335 19 1 0 -2.609216 2.201432 -0.439264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437274 2.832263 0.000000 4 C 1.458214 2.438729 1.346713 0.000000 5 H 3.441674 3.922879 1.090754 2.130201 0.000000 6 H 2.129166 1.090372 3.922553 3.441855 5.013129 7 O 4.124239 4.224138 3.646330 3.821483 3.965841 8 S 3.689240 3.580934 4.023218 3.908911 4.655247 9 O 3.612886 3.653005 4.703036 4.184038 5.451588 10 H 2.184506 3.394287 2.134131 1.088960 2.493749 11 H 1.089822 2.134141 3.393886 2.184977 4.306669 12 C 2.874059 2.525870 1.473596 2.469535 2.188057 13 C 2.469252 1.473254 2.527093 2.876137 3.499316 14 C 4.216569 3.779125 2.441715 3.674692 2.638132 15 H 4.917316 4.218578 3.452278 4.600275 3.718158 16 H 4.875361 4.661920 2.701011 4.042708 2.436715 17 C 3.675008 2.442130 3.780254 4.218685 4.657718 18 H 4.044944 2.703195 4.663418 4.878578 5.612906 19 H 4.599579 3.452031 4.218432 4.918171 4.921821 6 7 8 9 10 6 H 0.000000 7 O 4.891462 0.000000 8 S 3.982789 1.406466 0.000000 9 O 3.785362 2.624429 1.407303 0.000000 10 H 4.305412 4.264091 4.473075 4.603389 0.000000 11 H 2.491386 4.725700 4.157310 3.710677 2.459426 12 C 3.498817 3.788451 3.961903 4.801266 3.471145 13 C 2.188578 4.062095 3.701113 4.267483 3.963548 14 C 4.657816 4.360881 4.761276 5.809321 4.573167 15 H 4.923748 4.927722 5.194382 6.267657 5.560579 16 H 5.612622 4.670714 5.336973 6.453480 4.763818 17 C 2.640429 4.773477 4.273028 4.870019 5.305159 18 H 2.441654 5.363036 4.607362 4.964666 5.937196 19 H 3.720290 5.136762 4.829539 5.626036 6.001467 11 12 13 14 15 11 H 0.000000 12 C 3.962420 0.000000 13 C 3.471127 1.487578 0.000000 14 C 5.304047 1.343471 2.485793 0.000000 15 H 6.001483 2.141157 2.770845 1.080077 0.000000 16 H 5.935012 2.136577 3.486141 1.080327 1.801009 17 C 4.573549 2.486095 1.343584 2.941670 2.700295 18 H 4.766071 3.486241 2.136970 4.020973 3.721961 19 H 5.560261 2.770140 2.140508 2.699114 2.082541 16 17 18 19 16 H 0.000000 17 C 4.021678 0.000000 18 H 5.101064 1.079606 0.000000 19 H 3.721909 1.079953 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604517 0.6737793 0.6572063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0356888484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\NEW Exercise 3\internal-diels-alder-irc.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -0.000014 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) = -0.134604386201E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098148 -0.000002653 0.000090568 2 6 -0.000115136 0.000005360 0.000122491 3 6 0.000005550 0.000026433 -0.000006733 4 6 -0.000023416 0.000033114 0.000024032 5 1 0.000008307 0.000013883 -0.000000580 6 1 -0.000018438 -0.000009589 0.000010496 7 8 0.000307201 -0.000035613 -0.000177980 8 16 0.000245957 -0.000117055 -0.000266725 9 8 -0.000081601 0.000010705 -0.000068326 10 1 -0.000000167 0.000007235 -0.000000527 11 1 -0.000014148 -0.000002466 0.000007118 12 6 -0.000033746 0.000016803 0.000040173 13 6 -0.000066269 0.000013726 0.000082587 14 6 -0.000045964 0.000021114 0.000047557 15 1 -0.000003884 -0.000003455 0.000009179 16 1 -0.000001270 0.000005085 0.000002384 17 6 -0.000059065 0.000017281 0.000070527 18 1 -0.000008649 -0.000001318 0.000006741 19 1 0.000002887 0.000001411 0.000007019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307201 RMS 0.000079768 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 = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035715328 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 14.55426 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55426 2 -0.01986 -14.25106 3 -0.01981 -13.94786 4 -0.01975 -13.64465 5 -0.01970 -13.34143 6 -0.01963 -13.03821 7 -0.01957 -12.73499 8 -0.01949 -12.43177 9 -0.01942 -12.12854 10 -0.01933 -11.82532 11 -0.01924 -11.52210 12 -0.01915 -11.21888 13 -0.01905 -10.91566 14 -0.01894 -10.61244 15 -0.01883 -10.30923 16 -0.01871 -10.00601 17 -0.01858 -9.70279 18 -0.01844 -9.39957 19 -0.01829 -9.09635 20 -0.01812 -8.79313 21 -0.01795 -8.48990 22 -0.01775 -8.18667 23 -0.01755 -7.88343 24 -0.01732 -7.58020 25 -0.01707 -7.27697 26 -0.01680 -6.97374 27 -0.01650 -6.67052 28 -0.01618 -6.36730 29 -0.01582 -6.06409 30 -0.01544 -5.76089 31 -0.01501 -5.45768 32 -0.01455 -5.15447 33 -0.01405 -4.85127 34 -0.01349 -4.54805 35 -0.01289 -4.24483 36 -0.01222 -3.94161 37 -0.01150 -3.63838 38 -0.01071 -3.33514 39 -0.00985 -3.03190 40 -0.00892 -2.72866 41 -0.00791 -2.42543 42 -0.00683 -2.12220 43 -0.00570 -1.81898 44 -0.00451 -1.51577 45 -0.00331 -1.21258 46 -0.00214 -0.90941 47 -0.00109 -0.60626 48 -0.00031 -0.30314 49 0.00000 0.00000 50 -0.00040 0.30320 51 -0.00176 0.60636 52 -0.00421 0.90956 53 -0.00770 1.21277 54 -0.01201 1.51598 55 -0.01677 1.81917 56 -0.02154 2.12230 57 -0.02595 2.42526 58 -0.02968 2.72784 59 -0.03264 3.02996 60 -0.03489 3.33199 61 -0.03653 3.63374 62 -0.03770 3.93494 63 -0.03853 4.23657 64 -0.03913 4.53864 65 -0.03957 4.84051 66 -0.03989 5.14220 67 -0.04011 5.44410 68 -0.04028 5.74642 69 -0.04040 6.04912 70 -0.04048 6.35176 71 -0.04052 6.65070 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278759 -0.390859 2.029695 2 6 0 -0.259080 0.786107 1.656025 3 6 0 -1.201289 -1.648276 0.557057 4 6 0 -0.199641 -1.643779 1.457233 5 1 0 -1.566431 -2.576527 0.115733 6 1 0 0.089196 1.729303 2.077922 7 8 0 1.298707 -0.771332 -1.948281 8 16 0 1.778207 0.355959 -1.257311 9 8 0 2.799586 0.656541 -0.337018 10 1 0 0.284794 -2.561781 1.786521 11 1 0 1.084063 -0.450107 2.761601 12 6 0 -1.860649 -0.408347 0.110621 13 6 0 -1.343545 0.872602 0.662581 14 6 0 -2.885025 -0.464712 -0.756785 15 1 0 -3.414086 0.404751 -1.118305 16 1 0 -3.264498 -1.389381 -1.166776 17 6 0 -1.818724 2.071274 0.284946 18 1 0 -1.453388 3.006664 0.681335 19 1 0 -2.609216 2.201432 -0.439264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437274 2.832263 0.000000 4 C 1.458214 2.438729 1.346713 0.000000 5 H 3.441674 3.922879 1.090754 2.130201 0.000000 6 H 2.129166 1.090372 3.922553 3.441855 5.013129 7 O 4.124239 4.224138 3.646330 3.821483 3.965841 8 S 3.689240 3.580934 4.023218 3.908911 4.655247 9 O 3.612886 3.653005 4.703036 4.184038 5.451588 10 H 2.184506 3.394287 2.134131 1.088960 2.493749 11 H 1.089822 2.134141 3.393886 2.184977 4.306669 12 C 2.874059 2.525870 1.473596 2.469535 2.188057 13 C 2.469252 1.473254 2.527093 2.876137 3.499316 14 C 4.216569 3.779125 2.441715 3.674692 2.638132 15 H 4.917316 4.218578 3.452278 4.600275 3.718158 16 H 4.875361 4.661920 2.701011 4.042708 2.436715 17 C 3.675008 2.442130 3.780254 4.218685 4.657718 18 H 4.044944 2.703195 4.663418 4.878578 5.612906 19 H 4.599579 3.452031 4.218432 4.918171 4.921821 6 7 8 9 10 6 H 0.000000 7 O 4.891462 0.000000 8 S 3.982789 1.406466 0.000000 9 O 3.785362 2.624429 1.407303 0.000000 10 H 4.305412 4.264091 4.473075 4.603389 0.000000 11 H 2.491386 4.725700 4.157310 3.710677 2.459426 12 C 3.498817 3.788451 3.961903 4.801266 3.471145 13 C 2.188578 4.062095 3.701113 4.267483 3.963548 14 C 4.657816 4.360881 4.761276 5.809321 4.573167 15 H 4.923748 4.927722 5.194382 6.267657 5.560579 16 H 5.612622 4.670714 5.336973 6.453480 4.763818 17 C 2.640429 4.773477 4.273028 4.870019 5.305159 18 H 2.441654 5.363036 4.607362 4.964666 5.937196 19 H 3.720290 5.136762 4.829539 5.626036 6.001467 11 12 13 14 15 11 H 0.000000 12 C 3.962420 0.000000 13 C 3.471127 1.487578 0.000000 14 C 5.304047 1.343471 2.485793 0.000000 15 H 6.001483 2.141157 2.770845 1.080077 0.000000 16 H 5.935012 2.136577 3.486141 1.080327 1.801009 17 C 4.573549 2.486095 1.343584 2.941670 2.700295 18 H 4.766071 3.486241 2.136970 4.020973 3.721961 19 H 5.560261 2.770140 2.140508 2.699114 2.082541 16 17 18 19 16 H 0.000000 17 C 4.021678 0.000000 18 H 5.101064 1.079606 0.000000 19 H 3.721909 1.079953 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604517 0.6737793 0.6572063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01483 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122172 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195164 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157364 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846344 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844237 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.568624 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.855458 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.576789 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848653 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849237 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.954154 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.939050 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.349396 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843013 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841785 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.374986 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842379 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.840902 Mulliken charges: 1 1 C -0.122172 2 C -0.195164 3 C -0.150294 4 C -0.157364 5 H 0.153656 6 H 0.155763 7 O -0.568624 8 S 1.144542 9 O -0.576789 10 H 0.151347 11 H 0.150763 12 C 0.045846 13 C 0.060950 14 C -0.349396 15 H 0.156987 16 H 0.158215 17 C -0.374986 18 H 0.157621 19 H 0.159098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028591 2 C -0.039401 3 C 0.003362 4 C -0.006018 7 O -0.568624 8 S 1.144542 9 O -0.576789 12 C 0.045846 13 C 0.060950 14 C -0.034193 17 C -0.058267 APT charges: 1 1 C -0.122172 2 C -0.195164 3 C -0.150294 4 C -0.157364 5 H 0.153656 6 H 0.155763 7 O -0.568624 8 S 1.144542 9 O -0.576789 10 H 0.151347 11 H 0.150763 12 C 0.045846 13 C 0.060950 14 C -0.349396 15 H 0.156987 16 H 0.158215 17 C -0.374986 18 H 0.157621 19 H 0.159098 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028591 2 C -0.039401 3 C 0.003362 4 C -0.006018 7 O -0.568624 8 S 1.144542 9 O -0.576789 12 C 0.045846 13 C 0.060950 14 C -0.034193 17 C -0.058267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0532 Y= 0.8425 Z= -0.3461 Tot= 1.3924 N-N= 3.270356888484D+02 E-N=-5.827034252787D+02 KE=-3.416338760527D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.867 4.317 93.101 49.894 11.141 61.124 This type of calculation cannot be archived. ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 1 hours 52 minutes 16.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 20:11:50 2018.