Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15308. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\E xtra\Endo TS IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=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 0.57188 -0.37572 1.72973 C 0.20515 0.82188 1.13149 C -1.05182 0.91379 0.35975 C -1.56 -0.37649 -0.17968 C -0.67973 -1.55407 0.05297 C 0.1215 -1.59867 1.18613 H -1.31504 3.02146 0.5764 H 1.30592 -0.38763 2.53808 H 0.62273 1.7625 1.49577 C -1.67644 2.08658 0.1761 C -2.7308 -0.51405 -0.81651 H -0.88461 -2.45342 -0.53068 H 0.51526 -2.53904 1.55874 H -3.08731 -1.45499 -1.21115 H -3.41767 0.30344 -0.98639 H -2.59758 2.19401 -0.37604 S 1.39796 0.37207 -0.78895 O 2.75915 0.4862 -0.3669 O 0.65241 -0.83856 -1.16827 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 = 100 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 0.571875 -0.375720 1.729727 2 6 0 0.205147 0.821884 1.131487 3 6 0 -1.051816 0.913785 0.359746 4 6 0 -1.560004 -0.376488 -0.179678 5 6 0 -0.679727 -1.554072 0.052974 6 6 0 0.121504 -1.598671 1.186131 7 1 0 -1.315038 3.021464 0.576397 8 1 0 1.305916 -0.387625 2.538078 9 1 0 0.622728 1.762502 1.495767 10 6 0 -1.676442 2.086583 0.176095 11 6 0 -2.730803 -0.514052 -0.816513 12 1 0 -0.884613 -2.453419 -0.530683 13 1 0 0.515261 -2.539042 1.558742 14 1 0 -3.087312 -1.454990 -1.211145 15 1 0 -3.417674 0.303437 -0.986386 16 1 0 -2.597579 2.194010 -0.376043 17 16 0 1.397963 0.372067 -0.788952 18 8 0 2.759154 0.486199 -0.366895 19 8 0 0.652408 -0.838562 -1.168269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388033 0.000000 3 C 2.485165 1.477832 0.000000 4 C 2.861946 2.504198 1.487964 0.000000 5 C 2.401358 2.755242 2.514533 1.488529 0.000000 6 C 1.412069 2.422616 2.893446 2.487295 1.388526 7 H 4.053575 2.730795 2.135072 3.489661 4.648991 8 H 1.091966 2.157105 3.463769 3.949661 3.388085 9 H 2.151585 1.091712 2.194302 3.485214 3.844178 10 C 3.678537 2.460206 1.341395 2.491355 3.776635 11 C 4.172548 3.768187 2.498260 1.339871 2.458569 12 H 3.398182 3.831187 3.486959 2.212013 1.091540 13 H 2.170807 3.402138 3.976850 3.464891 2.159977 14 H 4.816970 4.638143 3.496003 2.135360 2.721081 15 H 4.873913 4.228357 2.789602 2.136355 3.467991 16 H 4.591647 3.465638 2.137696 2.778953 4.232060 17 S 2.754152 2.305045 2.759417 3.111450 2.955613 18 O 3.150066 2.980065 3.903118 4.408447 4.020559 19 O 2.935829 2.871585 2.882695 2.466899 1.943701 6 7 8 9 10 6 C 0.000000 7 H 4.876584 0.000000 8 H 2.167308 4.726466 0.000000 9 H 3.412416 2.486999 2.485197 0.000000 10 C 4.223018 1.079285 4.538186 2.670720 0.000000 11 C 3.650019 4.055177 5.250178 4.666423 2.976617 12 H 2.165714 5.602253 4.299211 4.914526 4.662419 13 H 1.085441 5.935842 2.492555 4.303347 5.302045 14 H 4.008002 5.135650 5.873363 5.607497 4.056813 15 H 4.567672 3.775055 5.933946 4.961331 2.750066 16 H 4.921202 1.799092 5.513095 3.749700 1.079301 17 S 3.068242 4.030367 3.413903 2.784644 3.650048 18 O 3.703481 4.890441 3.363679 3.108500 4.746639 19 O 2.530380 4.670600 3.790439 3.723372 3.973327 11 12 13 14 15 11 C 0.000000 12 H 2.692816 0.000000 13 H 4.503260 2.516481 0.000000 14 H 1.080832 2.512324 4.671828 0.000000 15 H 1.081174 3.771514 5.479538 1.803253 0.000000 16 H 2.746882 4.955478 5.986230 3.775240 2.149265 17 S 4.222875 3.641459 3.842575 4.861489 4.820171 18 O 5.598418 4.684572 4.230274 6.217889 6.210505 19 O 3.416893 2.318774 3.216680 3.790426 4.231171 16 17 18 19 16 H 0.000000 17 S 4.410706 0.000000 18 O 5.622392 1.429685 0.000000 19 O 4.515145 1.471515 2.614492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588396 0.9422365 0.8590143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7636591731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061574661E-02 A.U. after 20 cycles NFock= 19 Conv=0.95D-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=5.98D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-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 -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14824 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 3.996858 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349674 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900566 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008086 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877127 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353768 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838674 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853437 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828591 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400774 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327583 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854866 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827417 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841807 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839670 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838104 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810146 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628685 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624164 Mulliken charges: 1 1 C 0.003142 2 C -0.349674 3 C 0.099434 4 C -0.008086 5 C 0.122873 6 C -0.353768 7 H 0.161326 8 H 0.146563 9 H 0.171409 10 C -0.400774 11 C -0.327583 12 H 0.145134 13 H 0.172583 14 H 0.158193 15 H 0.160330 16 H 0.161896 17 S 1.189854 18 O -0.628685 19 O -0.624164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149704 2 C -0.178265 3 C 0.099434 4 C -0.008086 5 C 0.268007 6 C -0.181185 10 C -0.077552 11 C -0.009061 17 S 1.189854 18 O -0.628685 19 O -0.624164 APT charges: 1 1 C 0.003142 2 C -0.349674 3 C 0.099434 4 C -0.008086 5 C 0.122873 6 C -0.353768 7 H 0.161326 8 H 0.146563 9 H 0.171409 10 C -0.400774 11 C -0.327583 12 H 0.145134 13 H 0.172583 14 H 0.158193 15 H 0.160330 16 H 0.161896 17 S 1.189854 18 O -0.628685 19 O -0.624164 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149704 2 C -0.178265 3 C 0.099434 4 C -0.008086 5 C 0.268007 6 C -0.181185 10 C -0.077552 11 C -0.009061 17 S 1.189854 18 O -0.628685 19 O -0.624164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3393 Z= 0.0816 Tot= 2.4973 N-N= 3.477636591731D+02 E-N=-6.237550270365D+02 KE=-3.449009403434D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.249 15.572 98.093 20.920 3.372 65.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001006 0.000001897 0.000000728 2 6 0.000004386 -0.000002304 0.000000336 3 6 -0.000000233 0.000001068 -0.000001831 4 6 -0.000000098 -0.000001115 0.000004402 5 6 0.000000501 0.000000813 -0.000003179 6 6 -0.000002472 -0.000000707 0.000000882 7 1 -0.000000012 0.000000005 0.000000102 8 1 -0.000000112 -0.000000011 0.000000110 9 1 -0.000000061 0.000000191 0.000000268 10 6 -0.000000226 0.000000007 0.000000022 11 6 0.000000072 -0.000000322 -0.000000929 12 1 0.000000666 0.000000168 -0.000000189 13 1 0.000000331 -0.000000325 -0.000001000 14 1 -0.000000119 -0.000000102 0.000000045 15 1 -0.000000378 0.000000344 -0.000000016 16 1 0.000000173 0.000000009 0.000000073 17 16 -0.000006401 -0.000006427 -0.000008274 18 8 -0.000001882 -0.000000253 0.000002030 19 8 0.000006873 0.000007063 0.000006421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008274 RMS 0.000002560 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 0.519796 -0.377525 1.746966 2 6 0 0.163514 0.823928 1.132530 3 6 0 -1.103207 0.917465 0.376789 4 6 0 -1.611260 -0.372297 -0.163793 5 6 0 -0.713131 -1.542263 0.051291 6 6 0 0.073040 -1.593127 1.205929 7 1 0 -1.366528 3.024684 0.593973 8 1 0 1.244080 -0.382131 2.564224 9 1 0 0.576604 1.762835 1.506321 10 6 0 -1.729020 2.089708 0.195000 11 6 0 -2.782999 -0.512545 -0.797399 12 1 0 -0.921728 -2.445691 -0.525625 13 1 0 0.450402 -2.538184 1.582830 14 1 0 -3.137399 -1.453119 -1.194831 15 1 0 -3.473663 0.303356 -0.961203 16 1 0 -2.652118 2.196787 -0.353672 17 16 0 1.341425 0.376891 -0.765229 18 8 0 2.706151 0.486778 -0.348093 19 8 0 0.586397 -0.844535 -1.136062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395692 0.000000 3 C 2.487674 1.477998 0.000000 4 C 2.862242 2.502246 1.487896 0.000000 5 C 2.398340 2.745259 2.511647 1.490543 0.000000 6 C 1.403566 2.419861 2.893804 2.490669 1.397799 7 H 4.057417 2.733935 2.134684 3.489066 4.645259 8 H 1.092025 2.161469 3.461731 3.949069 3.389899 9 H 2.154595 1.091746 2.193686 3.483507 3.834606 10 C 3.681441 2.462285 1.341209 2.490797 3.774109 11 C 4.171388 3.767324 2.499069 1.339440 2.462712 12 H 3.394109 3.823302 3.486848 2.214801 1.092029 13 H 2.167995 3.404243 3.976148 3.462978 2.165936 14 H 4.815199 4.636548 3.496798 2.135489 2.727241 15 H 4.872934 4.228921 2.790414 2.135629 3.471597 16 H 4.593561 3.467178 2.137606 2.778423 4.231331 17 S 2.748699 2.277896 2.751846 3.105054 2.927637 18 O 3.149038 2.961573 3.901559 4.405907 3.995999 19 O 2.921368 2.847650 2.871956 2.449084 1.893517 6 7 8 9 10 6 C 0.000000 7 H 4.875553 0.000000 8 H 2.163980 4.722664 0.000000 9 H 3.406800 2.490061 2.483055 0.000000 10 C 4.222875 1.079240 4.534593 2.672510 0.000000 11 C 3.652115 4.056389 5.247370 4.665985 2.977826 12 H 2.171338 5.601460 4.300718 4.907698 4.662711 13 H 1.085168 5.935029 2.498324 4.303550 5.300315 14 H 4.011256 5.136781 5.871530 5.606460 4.057929 15 H 4.568611 3.776799 5.929218 4.962198 2.751661 16 H 4.921614 1.798940 5.508656 3.751337 1.079174 17 S 3.061900 4.023835 3.416262 2.768706 3.644642 18 O 3.697872 4.890314 3.372572 3.098733 4.747113 19 O 2.511742 4.666668 3.786619 3.712232 3.967703 11 12 13 14 15 11 C 0.000000 12 H 2.697267 0.000000 13 H 4.497065 2.517316 0.000000 14 H 1.080848 2.518379 4.665307 0.000000 15 H 1.081453 3.776157 5.472179 1.803569 0.000000 16 H 2.748546 4.957462 5.982945 3.776886 2.151537 17 S 4.219361 3.625775 3.847722 4.857300 4.819636 18 O 5.597437 4.668233 4.238780 6.215082 6.212862 19 O 3.402608 2.282712 3.206137 3.773656 4.222833 16 17 18 19 16 H 0.000000 17 S 4.407924 0.000000 18 O 5.624519 1.431277 0.000000 19 O 4.511070 1.483060 2.624243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5650782 0.9463490 0.8609282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1008257658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.098282 0.005085 0.033907 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604089367289E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-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=8.13D-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=6.37D-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 0.000073976 -0.001358509 0.000057825 2 6 0.001964619 0.000163928 -0.003534377 3 6 0.000045656 0.000190090 -0.000076883 4 6 -0.000045567 0.000196292 -0.000282503 5 6 0.003629536 0.002010361 -0.004344517 6 6 0.000992235 0.000632712 0.000832172 7 1 0.000006720 0.000009239 -0.000002871 8 1 -0.000229578 0.000059016 0.000106965 9 1 0.000057498 -0.000043703 -0.000074208 10 6 -0.000090508 0.000055174 0.000177974 11 6 -0.000004483 -0.000190521 0.000229364 12 1 0.000139717 0.000023484 -0.000134834 13 1 -0.000272117 0.000021967 0.000086453 14 1 0.000027289 -0.000006703 -0.000015818 15 1 -0.000044570 -0.000052189 0.000097853 16 1 -0.000033821 0.000001512 0.000059115 17 16 -0.001923162 0.001745785 0.003115725 18 8 -0.000209993 -0.000491324 0.000276053 19 8 -0.004083449 -0.002966612 0.003426511 ------------------------------------------------------------------- Cartesian Forces: Max 0.004344517 RMS 0.001395150 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 = 0.000005722 at pt 43 Maximum DWI gradient std dev = 0.037758967 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.30318 # 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 0.519878 -0.382838 1.746856 2 6 0 0.173442 0.823530 1.115687 3 6 0 -1.103111 0.918254 0.376556 4 6 0 -1.611302 -0.371019 -0.165024 5 6 0 -0.694636 -1.532622 0.031170 6 6 0 0.077043 -1.590121 1.208720 7 1 0 -1.366047 3.025144 0.593457 8 1 0 1.233234 -0.378885 2.573472 9 1 0 0.580418 1.760359 1.501385 10 6 0 -1.729561 2.090064 0.195748 11 6 0 -2.783309 -0.513471 -0.796466 12 1 0 -0.910891 -2.442112 -0.534751 13 1 0 0.435991 -2.540275 1.589567 14 1 0 -3.135977 -1.453680 -1.196330 15 1 0 -3.476918 0.301186 -0.955578 16 1 0 -2.654079 2.196953 -0.350324 17 16 0 1.337539 0.379704 -0.759733 18 8 0 2.705634 0.485033 -0.346970 19 8 0 0.571769 -0.854751 -1.123174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404890 0.000000 3 C 2.490915 1.478132 0.000000 4 C 2.863102 2.500495 1.487882 0.000000 5 C 2.395960 2.735176 2.508573 1.492678 0.000000 6 C 1.393996 2.417366 2.894341 2.494773 1.409049 7 H 4.062189 2.736760 2.134283 3.488462 4.641141 8 H 1.091874 2.166587 3.459411 3.948520 3.392800 9 H 2.158058 1.091807 2.192864 3.481858 3.825052 10 C 3.685262 2.464105 1.340995 2.490195 3.771208 11 C 4.170923 3.766467 2.499777 1.338885 2.467024 12 H 3.390197 3.816299 3.487046 2.217363 1.092797 13 H 2.164789 3.407151 3.975130 3.460588 2.173082 14 H 4.813971 4.635014 3.497511 2.135505 2.733703 15 H 4.872926 4.229433 2.791113 2.134797 3.475286 16 H 4.596465 3.468480 2.137505 2.777805 4.230211 17 S 2.744636 2.251511 2.745535 3.100472 2.900389 18 O 3.148783 2.943797 3.900988 4.404755 3.971870 19 O 2.909032 2.826268 2.863209 2.432663 1.842770 6 7 8 9 10 6 C 0.000000 7 H 4.874600 0.000000 8 H 2.160190 4.718489 0.000000 9 H 3.400699 2.492537 2.480303 0.000000 10 C 4.222995 1.079207 4.530721 2.673836 0.000000 11 C 3.655347 4.057377 5.244733 4.665307 2.978803 12 H 2.177520 5.600973 4.302933 4.902103 4.663096 13 H 1.084750 5.934094 2.505050 4.303962 5.298338 14 H 4.015766 5.137689 5.869974 5.605293 4.058819 15 H 4.570762 3.778257 5.924713 4.962644 2.752979 16 H 4.922558 1.798791 5.504065 3.752521 1.079053 17 S 3.056774 4.017319 3.420028 2.755376 3.639420 18 O 3.692685 4.890312 3.382795 3.091831 4.747802 19 O 2.494645 4.664283 3.785390 3.705022 3.963283 11 12 13 14 15 11 C 0.000000 12 H 2.700759 0.000000 13 H 4.490544 2.517232 0.000000 14 H 1.080860 2.523032 4.658418 0.000000 15 H 1.081700 3.779851 5.464661 1.803818 0.000000 16 H 2.749935 4.959198 5.979385 3.778237 2.153446 17 S 4.216694 3.615066 3.854644 4.854303 4.819078 18 O 5.597102 4.656467 4.248993 6.213246 6.215154 19 O 3.388180 2.250386 3.196622 3.756520 4.213804 16 17 18 19 16 H 0.000000 17 S 4.404887 0.000000 18 O 5.626474 1.432881 0.000000 19 O 4.507360 1.497456 2.636455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703917 0.9499316 0.8625211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3861871589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000148 0.000001 0.000105 Rot= 1.000000 -0.000001 0.000039 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468277653380E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 0.000180867 -0.002528454 0.000167564 2 6 0.004556753 0.000003362 -0.007846544 3 6 0.000001451 0.000369736 -0.000113711 4 6 -0.000100226 0.000511609 -0.000548590 5 6 0.008471874 0.004528898 -0.009510771 6 6 0.001944632 0.001224880 0.001450158 7 1 0.000020293 0.000023424 -0.000019767 8 1 -0.000488378 0.000137254 0.000312420 9 1 0.000143405 -0.000107287 -0.000187976 10 6 -0.000214766 0.000142350 0.000363346 11 6 -0.000103604 -0.000403699 0.000455309 12 1 0.000368956 0.000124508 -0.000306977 13 1 -0.000606973 -0.000018168 0.000233841 14 1 0.000059616 -0.000015198 -0.000050985 15 1 -0.000115323 -0.000097225 0.000212249 16 1 -0.000080865 0.000003572 0.000125188 17 16 -0.004499388 0.003893139 0.006868176 18 8 -0.000340284 -0.001069489 0.000700527 19 8 -0.009198041 -0.006723212 0.007696543 ------------------------------------------------------------------- Cartesian Forces: Max 0.009510771 RMS 0.003119734 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 = 0.000004612 at pt 69 Maximum DWI gradient std dev = 0.012251587 at pt 21 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.60634 # 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 0.520119 -0.388171 1.747097 2 6 0 0.183257 0.823275 1.098933 3 6 0 -1.103170 0.918971 0.376419 4 6 0 -1.611553 -0.369854 -0.166040 5 6 0 -0.676280 -1.522875 0.010955 6 6 0 0.081098 -1.587290 1.211690 7 1 0 -1.365510 3.025634 0.592839 8 1 0 1.221819 -0.375351 2.583146 9 1 0 0.583925 1.757900 1.496824 10 6 0 -1.730051 2.090396 0.196474 11 6 0 -2.783632 -0.514319 -0.795565 12 1 0 -0.901611 -2.438947 -0.542506 13 1 0 0.420860 -2.542425 1.596376 14 1 0 -3.134603 -1.454177 -1.197759 15 1 0 -3.480001 0.299088 -0.950401 16 1 0 -2.655953 2.197086 -0.347166 17 16 0 1.333892 0.382883 -0.754280 18 8 0 2.705255 0.483354 -0.345763 19 8 0 0.556980 -0.865702 -1.110969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414636 0.000000 3 C 2.494483 1.478540 0.000000 4 C 2.864342 2.499012 1.487879 0.000000 5 C 2.394392 2.725238 2.505675 1.495166 0.000000 6 C 1.384662 2.415363 2.895084 2.499072 1.421104 7 H 4.067183 2.739562 2.133938 3.487947 4.637086 8 H 1.091570 2.172143 3.456948 3.947918 3.396433 9 H 2.161557 1.091960 2.192122 3.480313 3.815679 10 C 3.689308 2.465923 1.340745 2.489637 3.768366 11 C 4.170830 3.765729 2.500364 1.338261 2.471557 12 H 3.386632 3.809639 3.487213 2.219660 1.093746 13 H 2.161800 3.410548 3.973943 3.457872 2.180999 14 H 4.813059 4.633549 3.498083 2.135388 2.740266 15 H 4.873375 4.230130 2.791779 2.133964 3.479168 16 H 4.599666 3.469824 2.137356 2.777186 4.229121 17 S 2.741102 2.225377 2.739552 3.096496 2.873724 18 O 3.148721 2.926288 3.900693 4.403986 3.948035 19 O 2.897919 2.806417 2.855429 2.416877 1.792071 6 7 8 9 10 6 C 0.000000 7 H 4.873882 0.000000 8 H 2.156602 4.714053 0.000000 9 H 3.394766 2.494922 2.477451 0.000000 10 C 4.223305 1.079196 4.526549 2.675060 0.000000 11 C 3.658827 4.058326 5.242007 4.664598 2.979718 12 H 2.183629 5.600523 4.305471 4.896857 4.663406 13 H 1.084299 5.933084 2.512262 4.304567 5.296147 14 H 4.020435 5.138545 5.868349 5.604076 4.059637 15 H 4.573236 3.779777 5.920130 4.963118 2.754348 16 H 4.923717 1.798706 5.499207 3.753664 1.078992 17 S 3.052231 4.010690 3.424309 2.742370 3.634182 18 O 3.687741 4.890326 3.393592 3.085391 4.748530 19 O 2.478285 4.662771 3.785359 3.699270 3.959600 11 12 13 14 15 11 C 0.000000 12 H 2.703744 0.000000 13 H 4.483677 2.516834 0.000000 14 H 1.080867 2.526931 4.651106 0.000000 15 H 1.081913 3.783029 5.456829 1.804003 0.000000 16 H 2.751197 4.960713 5.975542 3.779463 2.155305 17 S 4.214343 3.606251 3.862207 4.851692 4.818615 18 O 5.596924 4.646292 4.259778 6.211591 6.217470 19 O 3.373817 2.219400 3.187419 3.739200 4.204728 16 17 18 19 16 H 0.000000 17 S 4.401811 0.000000 18 O 5.628448 1.434439 0.000000 19 O 4.504110 1.513204 2.649637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752208 0.9532890 0.8639480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6494172589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223184693357E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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=5.72D-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=7.34D-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 0.000347288 -0.003656849 0.000415449 2 6 0.007314389 -0.000199735 -0.012372438 3 6 -0.000107826 0.000520456 -0.000128610 4 6 -0.000248830 0.000800339 -0.000716955 5 6 0.013590371 0.007242624 -0.014904573 6 6 0.002886763 0.001752765 0.002075214 7 1 0.000037523 0.000039001 -0.000041868 8 1 -0.000786462 0.000236160 0.000561118 9 1 0.000225700 -0.000165588 -0.000292465 10 6 -0.000323876 0.000227830 0.000564426 11 6 -0.000230365 -0.000603425 0.000688001 12 1 0.000533047 0.000200783 -0.000427405 13 1 -0.000997779 -0.000071257 0.000394089 14 1 0.000091600 -0.000022535 -0.000084829 15 1 -0.000182968 -0.000146157 0.000318472 16 1 -0.000126545 0.000004000 0.000194303 17 16 -0.007034810 0.006674468 0.010816545 18 8 -0.000379146 -0.001671210 0.001224026 19 8 -0.014608075 -0.011161671 0.011717500 ------------------------------------------------------------------- Cartesian Forces: Max 0.014904573 RMS 0.004941716 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 = 0.000002564 at pt 17 Maximum DWI gradient std dev = 0.006572655 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.90952 # 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 0.520505 -0.393190 1.747632 2 6 0 0.193168 0.822973 1.082191 3 6 0 -1.103333 0.919626 0.376270 4 6 0 -1.611918 -0.368768 -0.166920 5 6 0 -0.657914 -1.513056 -0.009161 6 6 0 0.084992 -1.584749 1.214533 7 1 0 -1.364869 3.026195 0.592074 8 1 0 1.209655 -0.371472 2.593304 9 1 0 0.587550 1.755435 1.492118 10 6 0 -1.730485 2.090717 0.197239 11 6 0 -2.783975 -0.515134 -0.794641 12 1 0 -0.893492 -2.435952 -0.549191 13 1 0 0.404850 -2.544601 1.603213 14 1 0 -3.133177 -1.454638 -1.199175 15 1 0 -3.483063 0.296920 -0.945388 16 1 0 -2.657880 2.197142 -0.343937 17 16 0 1.330324 0.386391 -0.748798 18 8 0 2.704939 0.481652 -0.344467 19 8 0 0.542202 -0.877243 -1.099334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424434 0.000000 3 C 2.498193 1.479385 0.000000 4 C 2.865892 2.497772 1.487842 0.000000 5 C 2.393552 2.715220 2.502977 1.498134 0.000000 6 C 1.376111 2.413782 2.895979 2.503303 1.433344 7 H 4.072117 2.742605 2.133684 3.487532 4.633149 8 H 1.091128 2.177936 3.454285 3.947166 3.400566 9 H 2.164803 1.092275 2.191525 3.478838 3.806317 10 C 3.693300 2.467946 1.340457 2.489124 3.765659 11 C 4.171044 3.765157 2.500825 1.337600 2.476482 12 H 3.383439 3.803002 3.487179 2.221602 1.094928 13 H 2.159352 3.414209 3.972515 3.454703 2.189362 14 H 4.812456 4.632139 3.498488 2.135156 2.747085 15 H 4.874132 4.231132 2.792428 2.133151 3.483389 16 H 4.602891 3.471405 2.137138 2.776556 4.228180 17 S 2.737831 2.199148 2.733643 3.092837 2.847464 18 O 3.148647 2.908753 3.900540 4.403407 3.924292 19 O 2.887905 2.787761 2.848496 2.401703 1.741555 6 7 8 9 10 6 C 0.000000 7 H 4.873434 0.000000 8 H 2.153583 4.709271 0.000000 9 H 3.389167 2.497369 2.474542 0.000000 10 C 4.223730 1.079208 4.521938 2.676269 0.000000 11 C 3.662216 4.059292 5.239074 4.663897 2.980625 12 H 2.189223 5.599976 4.308199 4.891641 4.663523 13 H 1.083834 5.931954 2.520016 4.305349 5.293636 14 H 4.024863 5.139392 5.866544 5.602806 4.060425 15 H 4.575691 3.781465 5.915293 4.963728 2.755872 16 H 4.924923 1.798700 5.493904 3.754866 1.079008 17 S 3.048100 4.003820 3.429076 2.729048 3.628811 18 O 3.683018 4.890311 3.405025 3.078783 4.749265 19 O 2.462435 4.662039 3.786407 3.694411 3.956639 11 12 13 14 15 11 C 0.000000 12 H 2.706236 0.000000 13 H 4.476276 2.516017 0.000000 14 H 1.080859 2.530148 4.643171 0.000000 15 H 1.082072 3.785688 5.448437 1.804101 0.000000 16 H 2.752358 4.961930 5.971250 3.780586 2.157201 17 S 4.212162 3.598725 3.870294 4.849234 4.818231 18 O 5.596821 4.637135 4.271074 6.209939 6.219855 19 O 3.359675 2.189395 3.178477 3.721796 4.195845 16 17 18 19 16 H 0.000000 17 S 4.398693 0.000000 18 O 5.630517 1.436009 0.000000 19 O 4.501443 1.529961 2.663428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5797092 0.9565048 0.8652543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8993708112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126575537689E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-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=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000556768 -0.004368405 0.000751809 2 6 0.009857753 -0.000445532 -0.016377097 3 6 -0.000207141 0.000623077 -0.000213323 4 6 -0.000374049 0.001016452 -0.000834810 5 6 0.018007549 0.009591183 -0.019430026 6 6 0.003556240 0.002036504 0.002453002 7 1 0.000059534 0.000055806 -0.000069621 8 1 -0.001088097 0.000343013 0.000803111 9 1 0.000321589 -0.000215582 -0.000416360 10 6 -0.000386445 0.000305055 0.000801407 11 6 -0.000350445 -0.000790152 0.000941064 12 1 0.000628680 0.000262118 -0.000493584 13 1 -0.001387907 -0.000113974 0.000529115 14 1 0.000126634 -0.000030523 -0.000115116 15 1 -0.000249132 -0.000198624 0.000417999 16 1 -0.000173502 -0.000001079 0.000274412 17 16 -0.009320804 0.009623007 0.014473740 18 8 -0.000437392 -0.002293636 0.001742984 19 8 -0.019139836 -0.015398709 0.014761291 ------------------------------------------------------------------- Cartesian Forces: Max 0.019430026 RMS 0.006531212 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 = 0.000006731 at pt 27 Maximum DWI gradient std dev = 0.005464927 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.21272 # 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 0.521012 -0.397682 1.748385 2 6 0 0.203366 0.822494 1.065313 3 6 0 -1.103529 0.920233 0.376011 4 6 0 -1.612298 -0.367737 -0.167740 5 6 0 -0.639522 -1.503231 -0.028994 6 6 0 0.088591 -1.582541 1.217041 7 1 0 -1.364072 3.026852 0.591127 8 1 0 1.196545 -0.367157 2.603989 9 1 0 0.591682 1.752950 1.486759 10 6 0 -1.730862 2.091035 0.198106 11 6 0 -2.784340 -0.515963 -0.793637 12 1 0 -0.886260 -2.432968 -0.555046 13 1 0 0.387774 -2.546747 1.610032 14 1 0 -3.131604 -1.455102 -1.200622 15 1 0 -3.486254 0.294543 -0.940249 16 1 0 -2.659991 2.197086 -0.340351 17 16 0 1.326694 0.390238 -0.743175 18 8 0 2.704606 0.479828 -0.343079 19 8 0 0.527620 -0.889280 -1.088257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433987 0.000000 3 C 2.501889 1.480765 0.000000 4 C 2.867655 2.496739 1.487743 0.000000 5 C 2.393356 2.704988 2.500502 1.501629 0.000000 6 C 1.368651 2.412548 2.896958 2.507268 1.445352 7 H 4.076790 2.746071 2.133541 3.487224 4.629381 8 H 1.090565 2.183849 3.451319 3.946147 3.405055 9 H 2.167639 1.092774 2.191101 3.477386 3.796852 10 C 3.697028 2.470320 1.340139 2.488667 3.763156 11 C 4.171478 3.764777 2.501172 1.336937 2.481859 12 H 3.380622 3.796167 3.486837 2.223131 1.096368 13 H 2.157632 3.417969 3.970736 3.450919 2.197878 14 H 4.812108 4.630759 3.498725 2.134830 2.754180 15 H 4.875050 4.232529 2.793100 2.132392 3.488017 16 H 4.605912 3.473356 2.136843 2.775928 4.227480 17 S 2.734559 2.172404 2.727536 3.089227 2.821575 18 O 3.148385 2.890880 3.900377 4.402813 3.900559 19 O 2.878933 2.770049 2.842370 2.387175 1.691506 6 7 8 9 10 6 C 0.000000 7 H 4.873244 0.000000 8 H 2.151358 4.704005 0.000000 9 H 3.383984 2.499991 2.471621 0.000000 10 C 4.224193 1.079237 4.516712 2.677525 0.000000 11 C 3.665263 4.060329 5.235786 4.663229 2.981578 12 H 2.194050 5.599254 4.311050 4.886225 4.663389 13 H 1.083349 5.930610 2.528374 4.306294 5.290669 14 H 4.028771 5.140276 5.864432 5.601471 4.061232 15 H 4.577867 3.783422 5.909998 4.964563 2.757651 16 H 4.926029 1.798768 5.487927 3.756190 1.079103 17 S 3.044208 3.996538 3.434252 2.714743 3.623171 18 O 3.678434 4.890216 3.417139 3.071416 4.749973 19 O 2.446990 4.662072 3.788503 3.690013 3.954459 11 12 13 14 15 11 C 0.000000 12 H 2.708236 0.000000 13 H 4.468111 2.514691 0.000000 14 H 1.080838 2.532698 4.634381 0.000000 15 H 1.082173 3.787831 5.439205 1.804114 0.000000 16 H 2.753465 4.962823 5.966307 3.781661 2.159227 17 S 4.210030 3.592082 3.878793 4.846748 4.817932 18 O 5.596707 4.628567 4.282815 6.208114 6.222354 19 O 3.345930 2.160172 3.169782 3.704417 4.187425 16 17 18 19 16 H 0.000000 17 S 4.395523 0.000000 18 O 5.632750 1.437617 0.000000 19 O 4.499542 1.547504 2.677502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5839780 0.9596562 0.8664762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1429344137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557493001816E-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=5.78D-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=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 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 0.000743452 -0.004451035 0.001047878 2 6 0.011902687 -0.000784312 -0.019335385 3 6 -0.000221149 0.000671824 -0.000412757 4 6 -0.000389348 0.001143478 -0.000930488 5 6 0.020900267 0.011090561 -0.022147922 6 6 0.003771792 0.002043690 0.002419500 7 1 0.000086241 0.000072204 -0.000100794 8 1 -0.001357609 0.000444862 0.000996517 9 1 0.000437575 -0.000250918 -0.000568458 10 6 -0.000388676 0.000364660 0.001079556 11 6 -0.000444340 -0.000968460 0.001213503 12 1 0.000656943 0.000305993 -0.000508579 13 1 -0.001722512 -0.000133004 0.000615412 14 1 0.000164181 -0.000040048 -0.000139871 15 1 -0.000311477 -0.000253382 0.000511814 16 1 -0.000221824 -0.000012726 0.000369714 17 16 -0.011258577 0.012267378 0.017442033 18 8 -0.000586592 -0.002932391 0.002179202 19 8 -0.021761033 -0.018578373 0.016269125 ------------------------------------------------------------------- Cartesian Forces: Max 0.022147922 RMS 0.007616065 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 = 0.000009397 at pt 28 Maximum DWI gradient std dev = 0.004711163 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.51592 # 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 0.521603 -0.401546 1.749268 2 6 0 0.214069 0.821737 1.048041 3 6 0 -1.103667 0.920807 0.375550 4 6 0 -1.612600 -0.366740 -0.168563 5 6 0 -0.621224 -1.493515 -0.048336 6 6 0 0.091817 -1.580639 1.219106 7 1 0 -1.363052 3.027620 0.589961 8 1 0 1.182211 -0.362285 2.615262 9 1 0 0.596695 1.750423 1.480245 10 6 0 -1.731173 2.091358 0.199147 11 6 0 -2.784731 -0.516861 -0.792487 12 1 0 -0.879764 -2.429934 -0.560234 13 1 0 0.369381 -2.548785 1.616832 14 1 0 -3.129793 -1.455620 -1.202135 15 1 0 -3.489728 0.291821 -0.934681 16 1 0 -2.662419 2.196886 -0.336075 17 16 0 1.322855 0.394482 -0.737275 18 8 0 2.704168 0.477764 -0.341581 19 8 0 0.513498 -0.901737 -1.077823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443162 0.000000 3 C 2.505438 1.482730 0.000000 4 C 2.869513 2.495861 1.487565 0.000000 5 C 2.393706 2.694467 2.498276 1.505625 0.000000 6 C 1.362369 2.411560 2.897931 2.510820 1.456855 7 H 4.081066 2.750104 2.133522 3.487021 4.625841 8 H 1.089904 2.189837 3.447879 3.944701 3.409811 9 H 2.170019 1.093462 2.190855 3.475907 3.787218 10 C 3.700331 2.473162 1.339803 2.488276 3.760925 11 C 4.172009 3.764597 2.501435 1.336304 2.487645 12 H 3.378163 3.788982 3.486157 2.224236 1.098072 13 H 2.156699 3.421705 3.968466 3.446332 2.206281 14 H 4.811917 4.629370 3.498812 2.134434 2.761451 15 H 4.875973 4.234397 2.793854 2.131724 3.493043 16 H 4.608525 3.475773 2.136468 2.775313 4.227096 17 S 2.731037 2.144600 2.720920 3.085415 2.796178 18 O 3.147765 2.872274 3.900022 4.402001 3.876876 19 O 2.871010 2.753057 2.837109 2.373451 1.642449 6 7 8 9 10 6 C 0.000000 7 H 4.873246 0.000000 8 H 2.150023 4.698049 0.000000 9 H 3.379212 2.502888 2.468730 0.000000 10 C 4.224592 1.079276 4.510630 2.678885 0.000000 11 C 3.667786 4.061488 5.231947 4.662610 2.982638 12 H 2.198026 5.598341 4.314010 4.880458 4.663008 13 H 1.082836 5.928920 2.537388 4.307380 5.287069 14 H 4.031974 5.141248 5.861850 5.600053 4.062116 15 H 4.579560 3.785748 5.903979 4.965707 2.759785 16 H 4.926876 1.798893 5.480960 3.757682 1.079267 17 S 3.040392 3.988617 3.439765 2.698755 3.617093 18 O 3.673846 4.889971 3.430009 3.062703 4.750613 19 O 2.431996 4.662917 3.791710 3.685728 3.953204 11 12 13 14 15 11 C 0.000000 12 H 2.709740 0.000000 13 H 4.458918 2.512788 0.000000 14 H 1.080809 2.534553 4.624479 0.000000 15 H 1.082223 3.789469 5.428811 1.804060 0.000000 16 H 2.754578 4.963424 5.960458 3.782764 2.161491 17 S 4.207832 3.586112 3.887642 4.844073 4.817723 18 O 5.596482 4.620291 4.294953 6.205936 6.225006 19 O 3.332845 2.131775 3.161440 3.687250 4.179819 16 17 18 19 16 H 0.000000 17 S 4.392270 0.000000 18 O 5.635217 1.439284 0.000000 19 O 4.498679 1.565636 2.691489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881331 0.9628158 0.8676443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3853273562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103294576869E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-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=9.45D-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=7.69D-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 0.000838544 -0.003948222 0.001185875 2 6 0.013269803 -0.001204083 -0.021021714 3 6 -0.000089537 0.000672835 -0.000724612 4 6 -0.000263730 0.001182286 -0.001011486 5 6 0.021685325 0.011414605 -0.022552092 6 6 0.003513512 0.001859923 0.002018425 7 1 0.000116802 0.000085632 -0.000131002 8 1 -0.001568001 0.000531401 0.001111307 9 1 0.000566728 -0.000267835 -0.000739290 10 6 -0.000328994 0.000396053 0.001393452 11 6 -0.000501483 -0.001142500 0.001496154 12 1 0.000619728 0.000323116 -0.000475962 13 1 -0.001960354 -0.000120727 0.000646479 14 1 0.000200561 -0.000051728 -0.000155854 15 1 -0.000365110 -0.000306916 0.000597350 16 1 -0.000269262 -0.000029464 0.000480083 17 16 -0.012760896 0.014332042 0.019476828 18 8 -0.000859541 -0.003578783 0.002493707 19 8 -0.021844093 -0.020147634 0.015912351 ------------------------------------------------------------------- Cartesian Forces: Max 0.022552092 RMS 0.008046140 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 = 0.000010601 at pt 19 Maximum DWI gradient std dev = 0.004272769 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.81910 # 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 0.522220 -0.404741 1.750173 2 6 0 0.225555 0.820610 1.029993 3 6 0 -1.103624 0.921365 0.374784 4 6 0 -1.612741 -0.365755 -0.169443 5 6 0 -0.603319 -1.484113 -0.066908 6 6 0 0.094608 -1.578966 1.220693 7 1 0 -1.361705 3.028514 0.588530 8 1 0 1.166248 -0.356675 2.627211 9 1 0 0.603002 1.747825 1.472028 10 6 0 -1.731404 2.091687 0.200462 11 6 0 -2.785149 -0.517898 -0.791102 12 1 0 -0.873992 -2.426902 -0.564814 13 1 0 0.349318 -2.550606 1.623702 14 1 0 -3.127649 -1.456258 -1.203733 15 1 0 -3.493648 0.288591 -0.928354 16 1 0 -2.665327 2.196503 -0.330666 17 16 0 1.318638 0.399251 -0.730929 18 8 0 2.703521 0.475301 -0.339932 19 8 0 0.500247 -0.914555 -1.068272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451948 0.000000 3 C 2.508708 1.485317 0.000000 4 C 2.871324 2.495083 1.487300 0.000000 5 C 2.394507 2.683649 2.496342 1.510024 0.000000 6 C 1.357205 2.410700 2.898788 2.513841 1.467655 7 H 4.084829 2.754837 2.133629 3.486920 4.622614 8 H 1.089164 2.195907 3.443709 3.942605 3.414786 9 H 2.171965 1.094344 2.190788 3.474358 3.777428 10 C 3.703050 2.476580 1.339459 2.487958 3.759044 11 C 4.172478 3.764616 2.501659 1.335720 2.493675 12 H 3.376049 3.781368 3.485178 2.224948 1.100011 13 H 2.156532 3.425333 3.965529 3.440730 2.214291 14 H 4.811735 4.627920 3.498784 2.133987 2.768645 15 H 4.876721 4.236819 2.794779 2.131179 3.498367 16 H 4.610511 3.478746 2.136013 2.774725 4.227101 17 S 2.727004 2.114999 2.713404 3.081151 2.771625 18 O 3.146599 2.852411 3.899249 4.400746 3.853445 19 O 2.864267 2.736598 2.832916 2.360888 1.595301 6 7 8 9 10 6 C 0.000000 7 H 4.873331 0.000000 8 H 2.149582 4.691084 0.000000 9 H 3.374785 2.506153 2.465890 0.000000 10 C 4.224794 1.079314 4.503329 2.680405 0.000000 11 C 3.669630 4.062834 5.227275 4.662063 2.983876 12 H 2.201185 5.597288 4.317111 4.874278 4.662451 13 H 1.082303 5.926700 2.547105 4.308582 5.282604 14 H 4.034332 5.142369 5.858564 5.598536 4.063149 15 H 4.580584 3.788575 5.896867 4.967266 2.762406 16 H 4.927283 1.799053 5.472542 3.759386 1.079488 17 S 3.036515 3.979729 3.445541 2.680263 3.610345 18 O 3.669059 4.889479 3.443738 3.051999 4.751135 19 O 2.417715 4.664724 3.796233 3.681297 3.953156 11 12 13 14 15 11 C 0.000000 12 H 2.710724 0.000000 13 H 4.448378 2.510257 0.000000 14 H 1.080782 2.535614 4.613165 0.000000 15 H 1.082236 3.790602 5.416865 1.803965 0.000000 16 H 2.755782 4.963827 5.953376 3.784000 2.164134 17 S 4.205456 3.580833 3.896861 4.841068 4.817606 18 O 5.596026 4.612153 4.307464 6.203195 6.227841 19 O 3.320841 2.104566 3.153755 3.670616 4.173528 16 17 18 19 16 H 0.000000 17 S 4.388884 0.000000 18 O 5.638009 1.441028 0.000000 19 O 4.499289 1.584188 2.704921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922572 0.9660538 0.8687822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6294004832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000290 0.000003 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151084798689E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-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=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-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=5.20D-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 0.000794488 -0.003039015 0.001094576 2 6 0.013848324 -0.001634593 -0.021394389 3 6 0.000219916 0.000638048 -0.001123936 4 6 -0.000015854 0.001141630 -0.001071585 5 6 0.020083684 0.010415473 -0.020563263 6 6 0.002855283 0.001599667 0.001427489 7 1 0.000150050 0.000093193 -0.000154900 8 1 -0.001697966 0.000594796 0.001128213 9 1 0.000692802 -0.000264367 -0.000905291 10 6 -0.000210332 0.000388323 0.001733796 11 6 -0.000518775 -0.001310047 0.001776351 12 1 0.000520025 0.000302020 -0.000399987 13 1 -0.002071525 -0.000074464 0.000629704 14 1 0.000229940 -0.000065792 -0.000157911 15 1 -0.000403159 -0.000354134 0.000667160 16 1 -0.000311698 -0.000048719 0.000601749 17 16 -0.013720250 0.015714659 0.020414806 18 8 -0.001250955 -0.004219909 0.002682058 19 8 -0.019193999 -0.019876769 0.013615361 ------------------------------------------------------------------- Cartesian Forces: Max 0.021394389 RMS 0.007794515 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= -0.0014202557 Current lowest Hessian eigenvalue = 0.0001625982 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010721 at pt 19 Maximum DWI gradient std dev = 0.004578540 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 = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 2.12222 # 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 0.522778 -0.407225 1.750956 2 6 0 0.238170 0.819017 1.010656 3 6 0 -1.103214 0.921927 0.373553 4 6 0 -1.612625 -0.364765 -0.170440 5 6 0 -0.586383 -1.475398 -0.084255 6 6 0 0.096857 -1.577412 1.221832 7 1 0 -1.359860 3.029544 0.586788 8 1 0 1.148111 -0.350048 2.639903 9 1 0 0.611115 1.745134 1.461445 10 6 0 -1.731516 2.092012 0.202213 11 6 0 -2.785604 -0.519170 -0.789348 12 1 0 -0.869116 -2.424057 -0.568723 13 1 0 0.327154 -2.552036 1.630853 14 1 0 -3.125071 -1.457119 -1.205379 15 1 0 -3.498204 0.284636 -0.920867 16 1 0 -2.668939 2.195878 -0.323455 17 16 0 1.313839 0.404784 -0.723927 18 8 0 2.702520 0.472191 -0.338049 19 8 0 0.488554 -0.927663 -1.060080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460382 0.000000 3 C 2.511521 1.488557 0.000000 4 C 2.872893 2.494347 1.486945 0.000000 5 C 2.395669 2.672650 2.494769 1.514631 0.000000 6 C 1.353040 2.409862 2.899386 2.516200 1.477527 7 H 4.087909 2.760398 2.133867 3.486921 4.619856 8 H 1.088365 2.202079 3.438419 3.939532 3.419930 9 H 2.173538 1.095441 2.190913 3.472714 3.767627 10 C 3.704947 2.480677 1.339111 2.487721 3.757634 11 C 4.172657 3.764833 2.501906 1.335203 2.499620 12 H 3.374298 3.773334 3.484006 2.225336 1.102089 13 H 2.157060 3.428784 3.961714 3.433884 2.221553 14 H 4.811340 4.626337 3.498684 2.133501 2.775282 15 H 4.877049 4.239909 2.796004 2.130790 3.503761 16 H 4.611549 3.482367 2.135478 2.774185 4.227591 17 S 2.722165 2.082650 2.704449 3.076157 2.748655 18 O 3.144612 2.830603 3.897724 4.398757 3.830717 19 O 2.859012 2.720575 2.830196 2.350163 1.551688 6 7 8 9 10 6 C 0.000000 7 H 4.873330 0.000000 8 H 2.149997 4.682611 0.000000 9 H 3.370635 2.509877 2.463110 0.000000 10 C 4.224599 1.079348 4.494245 2.682147 0.000000 11 C 3.670599 4.064464 5.221349 4.661635 2.985392 12 H 2.203633 5.596231 4.320417 4.867732 4.661862 13 H 1.081771 5.923692 2.557519 4.309872 5.276961 14 H 4.035671 5.143731 5.854220 5.596915 4.064436 15 H 4.580702 3.792104 5.888136 4.969403 2.765701 16 H 4.926992 1.799230 5.461968 3.761355 1.079757 17 S 3.032511 3.969384 3.451462 2.658234 3.602591 18 O 3.663820 4.888590 3.458390 3.038509 4.751461 19 O 2.404729 4.667794 3.802437 3.676541 3.954811 11 12 13 14 15 11 C 0.000000 12 H 2.711124 0.000000 13 H 4.436122 2.507105 0.000000 14 H 1.080771 2.535672 4.600100 0.000000 15 H 1.082220 3.791190 5.402901 1.803852 0.000000 16 H 2.757200 4.964204 5.944626 3.785529 2.167355 17 S 4.202785 3.576551 3.906574 4.837602 4.817569 18 O 5.595174 4.604133 4.320288 6.199622 6.230876 19 O 3.310630 2.079397 3.147341 3.655095 4.169326 16 17 18 19 16 H 0.000000 17 S 4.385306 0.000000 18 O 5.641265 1.442872 0.000000 19 O 4.502098 1.602969 2.717088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5963982 0.9694420 0.8699063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8745945579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195116564670E-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=5.61D-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=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.51D-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 0.000591203 -0.001923109 0.000754031 2 6 0.013539095 -0.001966900 -0.020445055 3 6 0.000703895 0.000579497 -0.001578779 4 6 0.000307513 0.001026720 -0.001101456 5 6 0.016248866 0.008177660 -0.016528615 6 6 0.001891384 0.001345866 0.000860615 7 1 0.000184121 0.000091854 -0.000166165 8 1 -0.001725413 0.000627893 0.001034022 9 1 0.000791223 -0.000239043 -0.001030828 10 6 -0.000036479 0.000331858 0.002088773 11 6 -0.000500465 -0.001458566 0.002038461 12 1 0.000367839 0.000237119 -0.000288560 13 1 -0.002031987 0.000004189 0.000580673 14 1 0.000244440 -0.000082167 -0.000138499 15 1 -0.000417011 -0.000388271 0.000708596 16 1 -0.000342694 -0.000067456 0.000727301 17 16 -0.013987638 0.016382712 0.020074130 18 8 -0.001720382 -0.004835499 0.002759840 19 8 -0.014107511 -0.017844360 0.009651515 ------------------------------------------------------------------- Cartesian Forces: Max 0.020445055 RMS 0.006959585 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 = 0.000009799 at pt 29 Maximum DWI gradient std dev = 0.005449566 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 = 0.30295 NET REACTION COORDINATE UP TO THIS POINT = 2.42517 # 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 0.523131 -0.408881 1.751384 2 6 0 0.252216 0.816888 0.989572 3 6 0 -1.102136 0.922518 0.371591 4 6 0 -1.612115 -0.363769 -0.171634 5 6 0 -0.571409 -1.468021 -0.099613 6 6 0 0.098313 -1.575848 1.222621 7 1 0 -1.357235 3.030698 0.584729 8 1 0 1.127300 -0.342039 2.653177 9 1 0 0.621607 1.742376 1.447800 10 6 0 -1.731430 2.092303 0.204670 11 6 0 -2.786108 -0.520814 -0.787010 12 1 0 -0.865522 -2.421765 -0.571738 13 1 0 0.302599 -2.552758 1.638662 14 1 0 -3.121990 -1.458367 -1.206879 15 1 0 -3.503579 0.279680 -0.911769 16 1 0 -2.673561 2.194930 -0.313405 17 16 0 1.308225 0.411436 -0.716095 18 8 0 2.700952 0.468035 -0.335797 19 8 0 0.479576 -0.940900 -1.054051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468422 0.000000 3 C 2.513553 1.492424 0.000000 4 C 2.873901 2.493608 1.486509 0.000000 5 C 2.397078 2.661859 2.493669 1.519088 0.000000 6 C 1.349767 2.408980 2.899511 2.517667 1.486088 7 H 4.089935 2.766801 2.134227 3.487042 4.617827 8 H 1.087529 2.208272 3.431491 3.935025 3.425099 9 H 2.174803 1.096791 2.191274 3.471013 3.758247 10 C 3.705576 2.485479 1.338757 2.487596 3.756880 11 C 4.172174 3.765249 2.502264 1.334769 2.504917 12 H 3.372974 3.765090 3.482828 2.225496 1.104098 13 H 2.158135 3.431963 3.956804 3.425635 2.227587 14 H 4.810368 4.624548 3.498570 2.132978 2.780574 15 H 4.876566 4.243782 2.797710 2.130601 3.508800 16 H 4.611077 3.486678 2.134860 2.773754 4.228707 17 S 2.716201 2.046667 2.693345 3.070142 2.728632 18 O 3.141371 2.806173 3.894924 4.395612 3.809521 19 O 2.855767 2.705162 2.829592 2.342416 1.514391 6 7 8 9 10 6 C 0.000000 7 H 4.872966 0.000000 8 H 2.151183 4.671911 0.000000 9 H 3.366772 2.514057 2.460375 0.000000 10 C 4.223685 1.079376 4.482583 2.684139 0.000000 11 C 3.670368 4.066520 5.213598 4.661429 2.987333 12 H 2.205511 5.595405 4.323965 4.861086 4.661483 13 H 1.081284 5.919527 2.568394 4.311191 5.269744 14 H 4.035668 5.145476 5.848306 5.595229 4.066127 15 H 4.579545 3.796630 5.877109 4.972344 2.769937 16 H 4.925590 1.799408 5.448245 3.763613 1.080068 17 S 3.028499 3.956938 3.457233 2.631594 3.593414 18 O 3.657849 4.887074 3.473697 3.021397 4.751459 19 O 2.394109 4.672586 3.810737 3.671430 3.958945 11 12 13 14 15 11 C 0.000000 12 H 2.710832 0.000000 13 H 4.421854 2.503504 0.000000 14 H 1.080793 2.534401 4.585041 0.000000 15 H 1.082183 3.791144 5.386501 1.803748 0.000000 16 H 2.759028 4.964839 5.933687 3.787607 2.171440 17 S 4.199724 3.573939 3.916964 4.833615 4.817583 18 O 5.593679 4.596341 4.333102 6.194874 6.234054 19 O 3.303404 2.057882 3.143264 3.641759 4.168403 16 17 18 19 16 H 0.000000 17 S 4.381511 0.000000 18 O 5.645181 1.444825 0.000000 19 O 4.508244 1.621630 2.726811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005303 0.9730417 0.8710247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1148418148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232455528750E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=5.70D-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=2.67D-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 0.000239348 -0.000787487 0.000205716 2 6 0.012227526 -0.002056253 -0.018128325 3 6 0.001298216 0.000505847 -0.002042664 4 6 0.000651705 0.000831185 -0.001103637 5 6 0.011057919 0.005176762 -0.011394428 6 6 0.000722207 0.001140009 0.000496859 7 1 0.000214948 0.000078634 -0.000156277 8 1 -0.001624332 0.000621981 0.000824924 9 1 0.000826607 -0.000190177 -0.001065920 10 6 0.000181983 0.000224288 0.002435854 11 6 -0.000456309 -0.001563577 0.002261304 12 1 0.000193774 0.000139944 -0.000161509 13 1 -0.001827730 0.000105721 0.000517495 14 1 0.000234003 -0.000100234 -0.000088182 15 1 -0.000396861 -0.000400385 0.000705546 16 1 -0.000351791 -0.000081612 0.000841983 17 16 -0.013370141 0.016265575 0.018200863 18 8 -0.002186702 -0.005388131 0.002747915 19 8 -0.007634371 -0.014522090 0.004902484 ------------------------------------------------------------------- Cartesian Forces: Max 0.018200863 RMS 0.005783443 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 = 0.000007794 at pt 33 Maximum DWI gradient std dev = 0.006713841 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 = 0.30256 NET REACTION COORDINATE UP TO THIS POINT = 2.72773 # 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 0.523015 -0.409472 1.751097 2 6 0 0.267474 0.814340 0.967009 3 6 0 -1.099980 0.923150 0.368518 4 6 0 -1.611007 -0.362841 -0.173142 5 6 0 -0.559636 -1.462844 -0.112035 6 6 0 0.098466 -1.574134 1.223263 7 1 0 -1.353465 3.031878 0.582575 8 1 0 1.104068 -0.332417 2.666166 9 1 0 0.634602 1.739761 1.431036 10 6 0 -1.731004 2.092501 0.208223 11 6 0 -2.786674 -0.522991 -0.783794 12 1 0 -0.863614 -2.420525 -0.573602 13 1 0 0.276159 -2.552248 1.647586 14 1 0 -3.118542 -1.460260 -1.207648 15 1 0 -3.509774 0.273524 -0.900781 16 1 0 -2.679454 2.193611 -0.299217 17 16 0 1.301701 0.419550 -0.707601 18 8 0 2.698557 0.462271 -0.332999 19 8 0 0.474859 -0.953891 -1.051097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475741 0.000000 3 C 2.514263 1.496650 0.000000 4 C 2.873833 2.492867 1.486040 0.000000 5 C 2.398538 2.652171 2.493165 1.522866 0.000000 6 C 1.347326 2.408119 2.898843 2.517831 1.492818 7 H 4.090172 2.773572 2.134668 3.487342 4.616835 8 H 1.086697 2.214063 3.422493 3.928641 3.429894 9 H 2.175798 1.098412 2.191934 3.469450 3.750194 10 C 3.704178 2.490656 1.338382 2.487678 3.757013 11 C 4.170444 3.765844 2.502815 1.334443 2.508841 12 H 3.372135 3.757285 3.481899 2.225540 1.105712 13 H 2.159431 3.434702 3.950717 3.416131 2.231955 14 H 4.808250 4.622558 3.498505 2.132415 2.783590 15 H 4.874662 4.248379 2.800043 2.130666 3.512891 16 H 4.608214 3.491432 2.134169 2.773611 4.230641 17 S 2.709026 2.007437 2.679500 3.062947 2.713426 18 O 3.136299 2.779234 3.890170 4.390752 3.790873 19 O 2.854996 2.691171 2.831732 2.339012 1.486960 6 7 8 9 10 6 C 0.000000 7 H 4.871748 0.000000 8 H 2.152920 4.658250 0.000000 9 H 3.363408 2.518305 2.457614 0.000000 10 C 4.221549 1.079401 4.467588 2.686223 0.000000 11 C 3.668407 4.069170 5.203500 4.661615 2.989871 12 H 2.206966 5.595123 4.327593 4.855019 4.661654 13 H 1.080894 5.913745 2.578873 4.312392 5.260624 14 H 4.033787 5.147786 5.840282 5.593647 4.068422 15 H 4.576549 3.802438 5.863260 4.976252 2.775354 16 H 4.922467 1.799582 5.430410 3.765996 1.080405 17 S 3.025026 3.941918 3.462198 2.600336 3.582569 18 O 3.650941 4.884673 3.488397 3.000618 4.750956 19 O 2.387276 4.679530 3.821018 3.666370 3.966387 11 12 13 14 15 11 C 0.000000 12 H 2.709793 0.000000 13 H 4.405728 2.500022 0.000000 14 H 1.080862 2.531566 4.568238 0.000000 15 H 1.082125 3.790397 5.367723 1.803673 0.000000 16 H 2.761564 4.966167 5.920208 3.790622 2.176705 17 S 4.196308 3.573873 3.928133 4.829315 4.817565 18 O 5.591218 4.588841 4.344889 6.188682 6.237097 19 O 3.300715 2.042186 3.142788 3.632278 4.172103 16 17 18 19 16 H 0.000000 17 S 4.377632 0.000000 18 O 5.649928 1.446845 0.000000 19 O 4.519046 1.639512 2.732401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044765 0.9768546 0.8721409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3377673116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262065303486E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=3.18D-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=8.94D-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 -0.000205698 0.000172525 -0.000405571 2 6 0.009887170 -0.001747636 -0.014490903 3 6 0.001819915 0.000421674 -0.002420388 4 6 0.000966167 0.000554955 -0.001113145 5 6 0.006251407 0.002373946 -0.006763936 6 6 -0.000484527 0.001005519 0.000397467 7 1 0.000233231 0.000052217 -0.000114251 8 1 -0.001379080 0.000567377 0.000533388 9 1 0.000757264 -0.000119332 -0.000956601 10 6 0.000404751 0.000087397 0.002722257 11 6 -0.000394277 -0.001596716 0.002417252 12 1 0.000059070 0.000044990 -0.000060185 13 1 -0.001484603 0.000202632 0.000452266 14 1 0.000189825 -0.000118594 -0.000001803 15 1 -0.000337342 -0.000381257 0.000648566 16 1 -0.000324060 -0.000084460 0.000916229 17 16 -0.011716625 0.015215994 0.014613314 18 8 -0.002523335 -0.005810977 0.002653873 19 8 -0.001719252 -0.010840252 0.000972172 ------------------------------------------------------------------- Cartesian Forces: Max 0.015215994 RMS 0.004569211 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 = 0.000005158 at pt 33 Maximum DWI gradient std dev = 0.007474933 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 = 0.30211 NET REACTION COORDINATE UP TO THIS POINT = 3.02984 # 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 0.522061 -0.408758 1.749765 2 6 0 0.282641 0.811952 0.944719 3 6 0 -1.096481 0.923802 0.364002 4 6 0 -1.609023 -0.362143 -0.175200 5 6 0 -0.551309 -1.460238 -0.121426 6 6 0 0.096646 -1.572093 1.224031 7 1 0 -1.348325 3.032820 0.581137 8 1 0 1.080154 -0.321506 2.677209 9 1 0 0.648827 1.737796 1.412914 10 6 0 -1.730099 2.092546 0.213301 11 6 0 -2.787298 -0.525852 -0.779364 12 1 0 -0.863025 -2.420599 -0.574577 13 1 0 0.249330 -2.549959 1.657863 14 1 0 -3.115300 -1.463129 -1.206500 15 1 0 -3.516398 0.266254 -0.888008 16 1 0 -2.686512 2.192090 -0.280003 17 16 0 1.294549 0.429179 -0.699350 18 8 0 2.695132 0.454243 -0.329508 19 8 0 0.475311 -0.966268 -1.051228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481740 0.000000 3 C 2.513112 1.500573 0.000000 4 C 2.872139 2.492210 1.485629 0.000000 5 C 2.399810 2.644803 2.493291 1.525603 0.000000 6 C 1.345631 2.407547 2.897015 2.516174 1.497535 7 H 4.087603 2.779298 2.135071 3.487949 4.616969 8 H 1.085925 2.218620 3.411665 3.920403 3.433765 9 H 2.176518 1.100221 2.192921 3.468391 3.744589 10 C 3.699928 2.495198 1.337963 2.488190 3.758173 11 C 4.166781 3.766525 2.503527 1.334222 2.511097 12 H 3.371725 3.751026 3.481444 2.225591 1.106709 13 H 2.160455 3.436878 3.943641 3.405897 2.234812 14 H 4.804331 4.620578 3.498506 2.131811 2.784142 15 H 4.870589 4.253160 2.802837 2.130975 3.515704 16 H 4.602098 3.495796 2.133423 2.774180 4.233643 17 S 2.701303 1.968104 2.663155 3.054776 2.703901 18 O 3.128959 2.751676 3.883011 4.383611 3.774640 19 O 2.856320 2.680110 2.836507 2.340265 1.470539 6 7 8 9 10 6 C 0.000000 7 H 4.868930 0.000000 8 H 2.154759 4.641393 0.000000 9 H 3.360944 2.521420 2.454630 0.000000 10 C 4.217601 1.079430 4.449271 2.687789 0.000000 11 C 3.664061 4.072562 5.191035 4.662311 2.993170 12 H 2.208148 5.595621 4.330848 4.850573 4.662729 13 H 1.080622 5.905867 2.587535 4.313286 5.249548 14 H 4.029386 5.150864 5.829951 5.592486 4.071540 15 H 4.571030 3.809569 5.846753 4.980841 2.781922 16 H 4.917028 1.799759 5.408423 3.767869 1.080733 17 S 3.023153 3.924714 3.465637 2.567313 3.570465 18 O 3.643028 4.881381 3.500041 2.978407 4.749879 19 O 2.384788 4.688600 3.831814 3.662522 3.977337 11 12 13 14 15 11 C 0.000000 12 H 2.708289 0.000000 13 H 4.388416 2.497570 0.000000 14 H 1.080980 2.527612 4.550441 0.000000 15 H 1.082045 3.789169 5.347263 1.803630 0.000000 16 H 2.765272 4.968780 5.904365 3.795113 2.183398 17 S 4.192847 3.576580 3.940075 4.825432 4.817400 18 O 5.587486 4.580966 4.353942 6.181145 6.239420 19 O 3.303406 2.033081 3.146159 3.628149 4.180848 16 17 18 19 16 H 0.000000 17 S 4.374077 0.000000 18 O 5.655497 1.448808 0.000000 19 O 4.535100 1.655971 2.732460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079137 0.9807946 0.8732779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5340773231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000443 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284555068586E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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=2.50D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-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 -0.000640495 0.000789240 -0.000825105 2 6 0.006842056 -0.001020114 -0.010014034 3 6 0.001979884 0.000335597 -0.002550702 4 6 0.001206453 0.000257235 -0.001189953 5 6 0.003322927 0.000641605 -0.003887243 6 6 -0.001449094 0.000954057 0.000429750 7 1 0.000224306 0.000016865 -0.000031952 8 1 -0.001025787 0.000461937 0.000252204 9 1 0.000570816 -0.000039965 -0.000699548 10 6 0.000536287 -0.000019840 0.002859847 11 6 -0.000316268 -0.001552856 0.002478968 12 1 0.000018041 -0.000013065 -0.000026244 13 1 -0.001096853 0.000257139 0.000378177 14 1 0.000115848 -0.000135115 0.000107659 15 1 -0.000249928 -0.000330773 0.000553522 16 1 -0.000250151 -0.000067016 0.000906598 17 16 -0.009137071 0.013155572 0.009672358 18 8 -0.002607833 -0.006017712 0.002445510 19 8 0.001956862 -0.007672789 -0.000859813 ------------------------------------------------------------------- Cartesian Forces: Max 0.013155572 RMS 0.003448299 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 = 0.000003183 at pt 33 Maximum DWI gradient std dev = 0.007827855 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 = 0.30202 NET REACTION COORDINATE UP TO THIS POINT = 3.33186 # 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 0.519843 -0.406650 1.747443 2 6 0 0.295746 0.810740 0.925292 3 6 0 -1.091915 0.924455 0.357993 4 6 0 -1.605817 -0.361814 -0.178307 5 6 0 -0.544866 -1.459535 -0.129171 6 6 0 0.092351 -1.569440 1.225066 7 1 0 -1.342078 3.033121 0.582219 8 1 0 1.057803 -0.310261 2.685073 9 1 0 0.661607 1.737157 1.396751 10 6 0 -1.728776 2.092496 0.220338 11 6 0 -2.787983 -0.529615 -0.773296 12 1 0 -0.862071 -2.421677 -0.575908 13 1 0 0.223118 -2.545656 1.669206 14 1 0 -3.113197 -1.467421 -1.201751 15 1 0 -3.522932 0.258074 -0.873409 16 1 0 -2.694131 2.191031 -0.256012 17 16 0 1.287382 0.440058 -0.692835 18 8 0 2.690607 0.443109 -0.325262 19 8 0 0.480631 -0.977984 -1.053045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485998 0.000000 3 C 2.510015 1.503450 0.000000 4 C 2.868615 2.491738 1.485329 0.000000 5 C 2.400801 2.640582 2.493993 1.527423 0.000000 6 C 1.344510 2.407591 2.893755 2.512288 1.500694 7 H 4.081240 2.781931 2.135258 3.489061 4.617962 8 H 1.085285 2.221307 3.400164 3.911071 3.436473 9 H 2.176923 1.101987 2.194161 3.468098 3.742039 10 C 3.692434 2.497708 1.337483 2.489513 3.760415 11 C 4.160644 3.767113 2.504153 1.334049 2.512215 12 H 3.371643 3.747355 3.481609 2.225821 1.107209 13 H 2.160906 3.438616 3.935768 3.395213 2.236877 14 H 4.798120 4.619007 3.498493 2.131197 2.783311 15 H 4.863615 4.257120 2.805398 2.131375 3.517521 16 H 4.592538 3.498578 2.132677 2.776236 4.238168 17 S 2.694621 1.933671 2.645738 3.046036 2.698759 18 O 3.119361 2.726609 3.873758 4.373643 3.758562 19 O 2.858442 2.673487 2.843097 2.344801 1.461874 6 7 8 9 10 6 C 0.000000 7 H 4.863579 0.000000 8 H 2.156212 4.621648 0.000000 9 H 3.359630 2.521456 2.451258 0.000000 10 C 4.211384 1.079476 4.428678 2.687777 0.000000 11 C 3.656640 4.076904 5.176727 4.663372 2.997448 12 H 2.209239 5.597007 4.333358 4.848596 4.665077 13 H 1.080444 5.895263 2.593391 4.313815 5.236560 14 H 4.021864 5.155025 5.817531 5.592020 4.075778 15 H 4.562201 3.817835 5.828288 4.985146 2.789333 16 H 4.909096 1.799942 5.383628 3.768104 1.080985 17 S 3.023991 3.906891 3.467844 2.537800 3.558321 18 O 3.633841 4.877933 3.506527 2.959177 4.748590 19 O 2.385449 4.699501 3.840899 3.661453 3.991344 11 12 13 14 15 11 C 0.000000 12 H 2.707028 0.000000 13 H 4.370008 2.496707 0.000000 14 H 1.081119 2.523857 4.531665 0.000000 15 H 1.081955 3.788107 5.325287 1.803615 0.000000 16 H 2.770976 4.973516 5.886681 3.801883 2.191897 17 S 4.189909 3.580970 3.953022 4.823128 4.817141 18 O 5.582282 4.570705 4.358799 6.172722 6.240415 19 O 3.311062 2.028486 3.151914 3.630050 4.193879 16 17 18 19 16 H 0.000000 17 S 4.371403 0.000000 18 O 5.661752 1.450573 0.000000 19 O 4.555988 1.670760 2.726384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105162 0.9847238 0.8744779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7058241472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300963904003E-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=5.39D-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=3.05D-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=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 -0.000965265 0.001028649 -0.000853825 2 6 0.003809854 -0.000143830 -0.005693820 3 6 0.001609206 0.000280164 -0.002291108 4 6 0.001312715 0.000049822 -0.001336807 5 6 0.002101528 -0.000002293 -0.002518359 6 6 -0.001912745 0.000948642 0.000393096 7 1 0.000175819 -0.000016743 0.000084773 8 1 -0.000663765 0.000323210 0.000072207 9 1 0.000325279 0.000023619 -0.000389717 10 6 0.000456172 -0.000043421 0.002768826 11 6 -0.000236194 -0.001456684 0.002419197 12 1 0.000054057 -0.000028822 -0.000051118 13 1 -0.000761304 0.000259666 0.000278390 14 1 0.000035905 -0.000145796 0.000205741 15 1 -0.000162104 -0.000266091 0.000454567 16 1 -0.000144750 -0.000026609 0.000780276 17 16 -0.006096952 0.010266405 0.004563269 18 8 -0.002397036 -0.005920234 0.002055632 19 8 0.003459582 -0.005129653 -0.000941218 ------------------------------------------------------------------- Cartesian Forces: Max 0.010266405 RMS 0.002451791 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 = 0.000002015 at pt 33 Maximum DWI gradient std dev = 0.009033973 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 = 0.30174 NET REACTION COORDINATE UP TO THIS POINT = 3.63360 # 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 0.515943 -0.403223 1.744816 2 6 0 0.304887 0.811614 0.910999 3 6 0 -1.087386 0.925202 0.351099 4 6 0 -1.601179 -0.361763 -0.183115 5 6 0 -0.538485 -1.459529 -0.136704 6 6 0 0.085699 -1.565862 1.226152 7 1 0 -1.336176 3.032357 0.588710 8 1 0 1.038434 -0.300051 2.689926 9 1 0 0.670123 1.738370 1.385484 10 6 0 -1.727677 2.092587 0.229543 11 6 0 -2.788811 -0.534565 -0.765228 12 1 0 -0.858663 -2.422959 -0.579171 13 1 0 0.198043 -2.539591 1.680366 14 1 0 -3.113078 -1.473626 -1.191959 15 1 0 -3.529183 0.249010 -0.856539 16 1 0 -2.701276 2.191603 -0.229806 17 16 0 1.281123 0.451386 -0.689534 18 8 0 2.685248 0.428104 -0.320529 19 8 0 0.490205 -0.988539 -1.054859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488497 0.000000 3 C 2.505558 1.504930 0.000000 4 C 2.863711 2.491383 1.485141 0.000000 5 C 2.401607 2.639517 2.495232 1.528582 0.000000 6 C 1.343819 2.408268 2.889160 2.506281 1.502760 7 H 4.070643 2.780046 2.135054 3.490843 4.619477 8 H 1.084839 2.222267 3.389760 3.902016 3.438153 9 H 2.176997 1.103363 2.195457 3.468410 3.742238 10 C 3.682248 2.497317 1.336988 2.492011 3.763754 11 C 4.151984 3.767347 2.504387 1.333862 2.512881 12 H 3.371912 3.746588 3.482513 2.226369 1.107469 13 H 2.160851 3.440046 3.927348 3.384183 2.238470 14 H 4.789593 4.618143 3.498404 2.130692 2.782498 15 H 4.853400 4.259203 2.806777 2.131605 3.518742 16 H 4.580694 3.498975 2.132104 2.780660 4.244656 17 S 2.691081 1.909060 2.630067 3.037324 2.695958 18 O 3.108479 2.707372 3.864060 4.360760 3.740241 19 O 2.860321 2.671983 2.850950 2.350888 1.457066 6 7 8 9 10 6 C 0.000000 7 H 4.855067 0.000000 8 H 2.156992 4.599872 0.000000 9 H 3.359298 2.516840 2.447935 0.000000 10 C 4.203071 1.079556 4.407899 2.685352 0.000000 11 C 3.645816 4.082429 5.161482 4.664335 3.002915 12 H 2.210346 5.599324 4.335056 4.849094 4.668978 13 H 1.080314 5.881508 2.596345 4.314019 5.222102 14 H 4.010978 5.160625 5.803565 5.592204 4.081407 15 H 4.549586 3.826884 5.808787 4.987888 2.797101 16 H 4.899550 1.800093 5.358975 3.765755 1.081065 17 S 3.027901 3.891731 3.470491 2.517012 3.548397 18 O 3.622952 4.876545 3.507855 2.947543 4.748367 19 O 2.387454 4.712175 3.846815 3.663834 4.007746 11 12 13 14 15 11 C 0.000000 12 H 2.706680 0.000000 13 H 4.349983 2.497146 0.000000 14 H 1.081242 2.521731 4.511103 0.000000 15 H 1.081886 3.787878 5.301358 1.803642 0.000000 16 H 2.779628 4.981110 5.868476 3.811722 2.202701 17 S 4.188340 3.585070 3.966791 4.823599 4.817457 18 O 5.575824 4.555740 4.358553 6.164135 6.240075 19 O 3.322939 2.025656 3.157938 3.638373 4.210265 16 17 18 19 16 H 0.000000 17 S 4.370265 0.000000 18 O 5.668580 1.451989 0.000000 19 O 4.580346 1.682973 2.713731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120767 0.9882869 0.8756712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8503454703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000433 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312576007275E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=7.85D-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 -0.001127802 0.000995296 -0.000563564 2 6 0.001602763 0.000449691 -0.002669529 3 6 0.000894520 0.000298038 -0.001698642 4 6 0.001192367 0.000005476 -0.001423856 5 6 0.001619015 -0.000009614 -0.001821330 6 6 -0.001811787 0.000916992 0.000233232 7 1 0.000091861 -0.000036290 0.000198714 8 1 -0.000398038 0.000196644 0.000012918 9 1 0.000126540 0.000052047 -0.000166302 10 6 0.000132175 -0.000005453 0.002446779 11 6 -0.000181188 -0.001326561 0.002213677 12 1 0.000099942 -0.000015973 -0.000084238 13 1 -0.000504243 0.000222136 0.000165383 14 1 -0.000014792 -0.000143294 0.000253052 15 1 -0.000100805 -0.000212675 0.000372708 16 1 -0.000061193 0.000017443 0.000558767 17 16 -0.003305328 0.007085531 0.000940884 18 8 -0.001922249 -0.005441358 0.001480282 19 8 0.003668241 -0.003048077 -0.000448934 ------------------------------------------------------------------- Cartesian Forces: Max 0.007085531 RMS 0.001697312 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 = 0.000000948 at pt 33 Maximum DWI gradient std dev = 0.009984758 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 = 0.30119 NET REACTION COORDINATE UP TO THIS POINT = 3.93479 # 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 0.510258 -0.398746 1.742819 2 6 0 0.309579 0.814462 0.901853 3 6 0 -1.084365 0.926347 0.344548 4 6 0 -1.595660 -0.361541 -0.189610 5 6 0 -0.531510 -1.458941 -0.144456 6 6 0 0.077942 -1.561340 1.226775 7 1 0 -1.333490 3.030510 0.602447 8 1 0 1.021472 -0.291482 2.693336 9 1 0 0.673770 1.741268 1.378870 10 6 0 -1.728168 2.093014 0.240418 11 6 0 -2.789975 -0.540764 -0.755410 12 1 0 -0.852174 -2.423357 -0.584887 13 1 0 0.175556 -2.532585 1.689352 14 1 0 -3.114681 -1.481799 -1.177653 15 1 0 -3.535636 0.238781 -0.837369 16 1 0 -2.707495 2.194187 -0.205853 17 16 0 1.276806 0.461697 -0.689474 18 8 0 2.680023 0.409612 -0.316122 19 8 0 0.502801 -0.996708 -1.055903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489755 0.000000 3 C 2.500771 1.505386 0.000000 4 C 2.858419 2.490825 1.485060 0.000000 5 C 2.402312 2.640181 2.496873 1.529294 0.000000 6 C 1.343437 2.409080 2.884071 2.499322 1.504059 7 H 4.057050 2.774921 2.134497 3.493150 4.621278 8 H 1.084586 2.222457 3.381488 3.894312 3.439154 9 H 2.176891 1.104151 2.196578 3.468753 3.743603 10 C 3.671054 2.494916 1.336577 2.495461 3.767825 11 C 4.141601 3.767014 2.504282 1.333656 2.513359 12 H 3.372460 3.747471 3.484003 2.227128 1.107656 13 H 2.160591 3.441052 3.919197 3.373594 2.239532 14 H 4.779367 4.617653 3.498349 2.130407 2.782228 15 H 4.840772 4.259341 2.806850 2.131546 3.519540 16 H 4.568869 3.497626 2.131880 2.787147 4.252532 17 S 2.691470 1.895335 2.619204 3.029628 2.693678 18 O 3.098477 2.695621 3.856697 4.346509 3.719530 19 O 2.861898 2.674039 2.859808 2.357422 1.454027 6 7 8 9 10 6 C 0.000000 7 H 4.844276 0.000000 8 H 2.157217 4.577477 0.000000 9 H 3.359369 2.508799 2.445565 0.000000 10 C 4.193953 1.079692 4.388981 2.681251 0.000000 11 C 3.632572 4.088902 5.146175 4.664799 3.009301 12 H 2.211405 5.602329 4.336149 4.850665 4.673981 13 H 1.080196 5.865715 2.597326 4.313981 5.207662 14 H 3.997555 5.167430 5.788711 5.592525 4.088109 15 H 4.534212 3.836178 5.789153 4.988816 2.804771 16 H 4.890303 1.800187 5.337513 3.761573 1.080959 17 S 3.033474 3.883491 3.475036 2.505794 3.543412 18 O 3.610541 4.880693 3.507017 2.944717 4.751393 19 O 2.389547 4.726582 3.850085 3.667951 4.025427 11 12 13 14 15 11 C 0.000000 12 H 2.707084 0.000000 13 H 4.328808 2.498064 0.000000 14 H 1.081328 2.521278 4.488822 0.000000 15 H 1.081859 3.788363 5.276148 1.803716 0.000000 16 H 2.790838 4.990751 5.852022 3.824013 2.215456 17 S 4.189031 3.587064 3.979609 4.827076 4.819872 18 O 5.569296 4.535897 4.353253 6.156157 6.239815 19 O 3.337747 2.023150 3.162662 3.651892 4.228849 16 17 18 19 16 H 0.000000 17 S 4.371506 0.000000 18 O 5.676461 1.452970 0.000000 19 O 4.605475 1.691242 2.695424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129837 0.9909166 0.8765865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9580565525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000444 0.000010 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320893842442E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=9.24D-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=9.43D-07 Max=9.31D-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 -0.001122418 0.000870737 -0.000258509 2 6 0.000498750 0.000614560 -0.001255290 3 6 0.000274184 0.000363808 -0.001093657 4 6 0.000854770 0.000073910 -0.001300405 5 6 0.001279390 0.000187344 -0.001361069 6 6 -0.001362168 0.000824270 0.000031378 7 1 0.000001491 -0.000043737 0.000247484 8 1 -0.000262320 0.000123270 0.000014095 9 1 0.000029614 0.000054157 -0.000075029 10 6 -0.000286213 0.000010240 0.002007077 11 6 -0.000151026 -0.001160241 0.001889724 12 1 0.000110263 0.000006305 -0.000091233 13 1 -0.000316072 0.000164181 0.000075672 14 1 -0.000020868 -0.000125300 0.000239661 15 1 -0.000070073 -0.000181886 0.000305195 16 1 -0.000045570 0.000032484 0.000345408 17 16 -0.001266502 0.004356480 -0.000451646 18 8 -0.001287543 -0.004628841 0.000884863 19 8 0.003142311 -0.001541740 -0.000153719 ------------------------------------------------------------------- Cartesian Forces: Max 0.004628841 RMS 0.001190563 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 = 0.010280175 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 = 0.30162 NET REACTION COORDINATE UP TO THIS POINT = 4.23641 # 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 0.503059 -0.393330 1.741598 2 6 0 0.311227 0.818548 0.895365 3 6 0 -1.083340 0.928224 0.338870 4 6 0 -1.590307 -0.360721 -0.196878 5 6 0 -0.524266 -1.457034 -0.152407 6 6 0 0.070601 -1.556024 1.226449 7 1 0 -1.336317 3.028071 0.621724 8 1 0 1.004595 -0.283417 2.696791 9 1 0 0.674378 1.745399 1.373930 10 6 0 -1.731602 2.093535 0.252296 11 6 0 -2.791660 -0.548056 -0.744408 12 1 0 -0.843909 -2.422246 -0.592264 13 1 0 0.156847 -2.525290 1.695147 14 1 0 -3.116653 -1.491622 -1.160885 15 1 0 -3.543179 0.226834 -0.816378 16 1 0 -2.714419 2.197092 -0.185318 17 16 0 1.275045 0.470015 -0.690906 18 8 0 2.676212 0.388760 -0.312625 19 8 0 0.516325 -1.001930 -1.056692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490489 0.000000 3 C 2.496159 1.505500 0.000000 4 C 2.853232 2.489880 1.485065 0.000000 5 C 2.402939 2.640861 2.498673 1.529812 0.000000 6 C 1.343226 2.409587 2.879385 2.492634 1.504961 7 H 4.042698 2.769706 2.133861 3.495501 4.623296 8 H 1.084441 2.222661 3.374513 3.887520 3.439872 9 H 2.176854 1.104516 2.197430 3.468714 3.744600 10 C 3.660086 2.492445 1.336297 2.499019 3.772000 11 C 4.130295 3.766214 2.504246 1.333466 2.513520 12 H 3.373090 3.748349 3.485683 2.227853 1.107827 13 H 2.160388 3.441619 3.912072 3.364174 2.240211 14 H 4.767910 4.616861 3.498468 2.130253 2.781851 15 H 4.826996 4.258713 2.806662 2.131363 3.519958 16 H 4.558010 3.496110 2.131952 2.793951 4.260339 17 S 2.694142 1.888564 2.613880 3.023976 2.690914 18 O 3.090969 2.690188 3.853530 4.333394 3.698064 19 O 2.863738 2.677075 2.869149 2.363965 1.451785 6 7 8 9 10 6 C 0.000000 7 H 4.833118 0.000000 8 H 2.157262 4.555406 0.000000 9 H 3.359418 2.500791 2.444402 0.000000 10 C 4.185235 1.079853 4.371754 2.677313 0.000000 11 C 3.618399 4.095488 5.130637 4.664838 3.015816 12 H 2.212325 5.605549 4.336985 4.851843 4.679056 13 H 1.080090 5.849923 2.597684 4.313908 5.194383 14 H 3.982725 5.174448 5.772877 5.592451 4.094972 15 H 4.517868 3.845166 5.769312 4.989116 2.812196 16 H 4.882140 1.800280 5.318885 3.757556 1.080814 17 S 3.038382 3.884051 3.480990 2.500190 3.544767 18 O 3.597240 4.892786 3.507522 2.948266 4.759645 19 O 2.391322 4.742391 3.852701 3.671610 4.043332 11 12 13 14 15 11 C 0.000000 12 H 2.707299 0.000000 13 H 4.307502 2.498876 0.000000 14 H 1.081383 2.520865 4.465557 0.000000 15 H 1.081858 3.788656 5.250919 1.803802 0.000000 16 H 2.802567 5.000269 5.837911 3.836682 2.228675 17 S 4.192543 3.586763 3.989420 4.832795 4.825988 18 O 5.564322 4.513446 4.343965 6.149200 6.241859 19 O 3.353548 2.020699 3.165828 3.667312 4.248198 16 17 18 19 16 H 0.000000 17 S 4.376555 0.000000 18 O 5.687281 1.453605 0.000000 19 O 4.629334 1.695901 2.674466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142469 0.9922712 0.8769039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0277431886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000498 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326951028585E-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=8.91D-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=9.24D-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 -0.000980209 0.000757327 -0.000117359 2 6 0.000087685 0.000577477 -0.000745873 3 6 -0.000064537 0.000405365 -0.000693208 4 6 0.000459465 0.000133570 -0.001002996 5 6 0.000924402 0.000317159 -0.001007641 6 6 -0.000867588 0.000702941 -0.000129998 7 1 -0.000064610 -0.000048818 0.000217130 8 1 -0.000199107 0.000091284 0.000013105 9 1 -0.000002118 0.000050978 -0.000051820 10 6 -0.000614829 -0.000046460 0.001563452 11 6 -0.000125088 -0.000954422 0.001519311 12 1 0.000089457 0.000021106 -0.000076247 13 1 -0.000184920 0.000113043 0.000021869 14 1 -0.000006968 -0.000100554 0.000194510 15 1 -0.000049078 -0.000161013 0.000240647 16 1 -0.000063743 0.000012783 0.000218692 17 16 0.000081183 0.002410042 -0.000487980 18 8 -0.000654992 -0.003663872 0.000471321 19 8 0.002235595 -0.000617935 -0.000146914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003663872 RMS 0.000832538 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012486641 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 = 0.30206 NET REACTION COORDINATE UP TO THIS POINT = 4.53846 # 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 0.494949 -0.386805 1.740515 2 6 0 0.311289 0.823610 0.889362 3 6 0 -1.083986 0.930838 0.333782 4 6 0 -1.586000 -0.359333 -0.203827 5 6 0 -0.517466 -1.453854 -0.160411 6 6 0 0.064554 -1.549922 1.224903 7 1 0 -1.345319 3.025449 0.642948 8 1 0 0.986842 -0.274555 2.700309 9 1 0 0.673407 1.750794 1.368427 10 6 0 -1.738748 2.093498 0.264777 11 6 0 -2.794014 -0.556172 -0.732667 12 1 0 -0.835529 -2.419799 -0.600191 13 1 0 0.142380 -2.517702 1.697932 14 1 0 -3.118250 -1.502680 -1.143132 15 1 0 -3.552081 0.213179 -0.794523 16 1 0 -2.724457 2.197754 -0.165878 17 16 0 1.276306 0.476060 -0.692231 18 8 0 2.674835 0.366539 -0.309692 19 8 0 0.528460 -1.004184 -1.058244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491072 0.000000 3 C 2.491609 1.505643 0.000000 4 C 2.848081 2.488800 1.485121 0.000000 5 C 2.403559 2.641155 2.500385 1.530237 0.000000 6 C 1.343106 2.409796 2.875310 2.486584 1.505680 7 H 4.029233 2.766436 2.133372 3.497386 4.625460 8 H 1.084327 2.223031 3.367752 3.880813 3.440554 9 H 2.177069 1.104674 2.198011 3.468363 3.745036 10 C 3.649536 2.491059 1.336134 2.501860 3.775715 11 C 4.118567 3.765327 2.504538 1.333310 2.513162 12 H 3.373743 3.748822 3.487235 2.228414 1.107981 13 H 2.160287 3.441901 3.906061 3.355971 2.240672 14 H 4.755607 4.615669 3.498788 2.130100 2.780684 15 H 4.812988 4.258371 2.807062 2.131236 3.519941 16 H 4.547401 3.495363 2.132108 2.799325 4.266741 17 S 2.696907 1.885069 2.613523 3.021459 2.687938 18 O 3.085900 2.689422 3.855026 4.323519 3.677893 19 O 2.866240 2.679769 2.877851 2.369979 1.449919 6 7 8 9 10 6 C 0.000000 7 H 4.822907 0.000000 8 H 2.157313 4.534505 0.000000 9 H 3.359468 2.495260 2.444216 0.000000 10 C 4.177110 1.079969 4.355265 2.674693 0.000000 11 C 3.604308 4.101103 5.114637 4.664730 3.021462 12 H 2.213099 5.608566 4.337789 4.852442 4.683356 13 H 1.080006 5.835475 2.597997 4.314004 5.182253 14 H 3.967375 5.180475 5.756050 5.591931 4.100943 15 H 4.501850 3.852919 5.749223 4.989726 2.818846 16 H 4.874211 1.800361 5.301046 3.754910 1.080720 17 S 3.041110 3.892944 3.486624 2.496948 3.552819 18 O 3.583486 4.913142 3.510047 2.956004 4.774109 19 O 2.392865 4.758471 3.856060 3.674186 4.060326 11 12 13 14 15 11 C 0.000000 12 H 2.706718 0.000000 13 H 4.286937 2.499452 0.000000 14 H 1.081429 2.519267 4.442254 0.000000 15 H 1.081846 3.788138 5.226767 1.803860 0.000000 16 H 2.812507 5.007842 5.824781 3.847507 2.240244 17 S 4.199362 3.585292 3.995157 4.840542 4.836619 18 O 5.562249 4.491183 4.331596 6.143976 6.247644 19 O 3.368315 2.018476 3.168013 3.681603 4.266419 16 17 18 19 16 H 0.000000 17 S 4.387184 0.000000 18 O 5.703191 1.454034 0.000000 19 O 4.650827 1.698340 2.654456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168098 0.9922111 0.8763805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0618987929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000586 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331322467317E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=3.29D-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=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-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 -0.000738435 0.000651913 -0.000108117 2 6 -0.000032688 0.000500038 -0.000556375 3 6 -0.000208169 0.000388676 -0.000461567 4 6 0.000131146 0.000127225 -0.000673382 5 6 0.000582518 0.000328712 -0.000708537 6 6 -0.000476683 0.000584845 -0.000208049 7 1 -0.000092962 -0.000048342 0.000154129 8 1 -0.000149347 0.000073477 -0.000000995 9 1 -0.000011081 0.000047166 -0.000047128 10 6 -0.000759789 -0.000157950 0.001161144 11 6 -0.000105706 -0.000725687 0.001157201 12 1 0.000060642 0.000023748 -0.000054559 13 1 -0.000098111 0.000077568 -0.000002932 14 1 0.000002242 -0.000074037 0.000146385 15 1 -0.000027600 -0.000135149 0.000177154 16 1 -0.000075140 -0.000019400 0.000156973 17 16 0.000891490 0.001161300 -0.000196631 18 8 -0.000187447 -0.002725720 0.000322180 19 8 0.001295120 -0.000078382 -0.000256894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725720 RMS 0.000585259 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 = 0.017207036 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 = 0.30187 NET REACTION COORDINATE UP TO THIS POINT = 4.84033 # 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 0.487202 -0.379126 1.738744 2 6 0 0.310636 0.829567 0.882721 3 6 0 -1.085899 0.933739 0.329029 4 6 0 -1.583392 -0.357842 -0.209592 5 6 0 -0.511839 -1.449864 -0.168008 6 6 0 0.060337 -1.543067 1.222218 7 1 0 -1.359632 3.022676 0.663022 8 1 0 0.969993 -0.264415 2.702733 9 1 0 0.671439 1.757581 1.361311 10 6 0 -1.749410 2.092230 0.277323 11 6 0 -2.797213 -0.564574 -0.720759 12 1 0 -0.828024 -2.416631 -0.607634 13 1 0 0.132492 -2.509655 1.698445 14 1 0 -3.119884 -1.514190 -1.125337 15 1 0 -3.561827 0.198912 -0.773313 16 1 0 -2.738537 2.194510 -0.145840 17 16 0 1.280786 0.479802 -0.692914 18 8 0 2.676117 0.344007 -0.305902 19 8 0 0.537185 -1.003310 -1.061353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491606 0.000000 3 C 2.487078 1.505901 0.000000 4 C 2.843207 2.488058 1.485192 0.000000 5 C 2.404218 2.641269 2.501631 1.530513 0.000000 6 C 1.343046 2.409834 2.871622 2.481267 1.506254 7 H 4.017491 2.765464 2.133105 3.498489 4.627416 8 H 1.084214 2.223508 3.361061 3.874292 3.441259 9 H 2.177594 1.104733 2.198308 3.467999 3.745219 10 C 3.639476 2.490906 1.336047 2.503498 3.778404 11 C 4.107423 3.764772 2.505113 1.333188 2.512411 12 H 3.374424 3.749068 3.488383 2.228818 1.108098 13 H 2.160231 3.442026 3.900864 3.348904 2.240974 14 H 4.743669 4.614538 3.499233 2.129915 2.778942 15 H 4.799916 4.258655 2.808086 2.131187 3.519557 16 H 4.536590 3.495492 2.132195 2.802307 4.270847 17 S 2.698240 1.883123 2.617560 3.023039 2.685636 18 O 3.081371 2.691485 3.860529 4.318019 3.660608 19 O 2.869260 2.681453 2.884393 2.374653 1.448422 6 7 8 9 10 6 C 0.000000 7 H 4.814045 0.000000 8 H 2.157394 4.515810 0.000000 9 H 3.359624 2.492654 2.444793 0.000000 10 C 4.169340 1.080009 4.339532 2.673487 0.000000 11 C 3.591406 4.104857 5.099238 4.664651 3.025337 12 H 2.213743 5.610992 4.338597 4.852749 4.686355 13 H 1.079949 5.822819 2.598289 4.314328 5.170927 14 H 3.952930 5.184580 5.739612 5.591246 4.105109 15 H 4.487394 3.858285 5.730179 4.990652 2.823711 16 H 4.865671 1.800415 5.283357 3.753711 1.080694 17 S 3.041254 3.908526 3.490111 2.494767 3.566983 18 O 3.569104 4.939772 3.511826 2.965893 4.793926 19 O 2.394456 4.772835 3.860264 3.675574 4.074671 11 12 13 14 15 11 C 0.000000 12 H 2.705664 0.000000 13 H 4.268378 2.499848 0.000000 14 H 1.081467 2.516950 4.420706 0.000000 15 H 1.081807 3.787108 5.205181 1.803871 0.000000 16 H 2.818957 5.012577 5.811484 3.854775 2.248097 17 S 4.209699 3.583807 3.996752 4.850658 4.851418 18 O 5.563719 4.471149 4.316344 6.141498 6.257113 19 O 3.380341 2.016713 3.170069 3.693135 4.281379 16 17 18 19 16 H 0.000000 17 S 4.403915 0.000000 18 O 5.724374 1.454362 0.000000 19 O 4.668466 1.699503 2.638371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212372 0.9907715 0.8749795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0679726367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000656 -0.000009 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334461000613E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 -0.000454892 0.000539446 -0.000147520 2 6 -0.000053299 0.000412033 -0.000464185 3 6 -0.000255101 0.000328632 -0.000315467 4 6 -0.000074870 0.000077149 -0.000403019 5 6 0.000319018 0.000277368 -0.000463264 6 6 -0.000204453 0.000472792 -0.000211298 7 1 -0.000090079 -0.000041946 0.000097798 8 1 -0.000096577 0.000058975 -0.000015574 9 1 -0.000012933 0.000041074 -0.000045736 10 6 -0.000720651 -0.000254844 0.000818369 11 6 -0.000101493 -0.000511799 0.000837576 12 1 0.000038290 0.000019571 -0.000035097 13 1 -0.000043645 0.000053769 -0.000009740 14 1 0.000002786 -0.000049138 0.000105492 15 1 -0.000012338 -0.000102233 0.000121899 16 1 -0.000065016 -0.000042275 0.000120061 17 16 0.001215776 0.000448273 -0.000024334 18 8 0.000032473 -0.001942632 0.000383595 19 8 0.000577001 0.000215786 -0.000349555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942632 RMS 0.000429047 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 = 0.022977939 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 = 0.30168 NET REACTION COORDINATE UP TO THIS POINT = 5.14201 # 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 0.481405 -0.370603 1.735716 2 6 0 0.309719 0.836128 0.875078 3 6 0 -1.088719 0.936358 0.324629 4 6 0 -1.582695 -0.356755 -0.213715 5 6 0 -0.507678 -1.445582 -0.174694 6 6 0 0.058440 -1.535721 1.218683 7 1 0 -1.376911 3.019696 0.680153 8 1 0 0.957027 -0.253234 2.702815 9 1 0 0.668820 1.765529 1.352297 10 6 0 -1.762221 2.089621 0.289147 11 6 0 -2.801276 -0.572639 -0.709305 12 1 0 -0.821646 -2.413365 -0.613843 13 1 0 0.127532 -2.501255 1.697428 14 1 0 -3.122204 -1.525187 -1.108393 15 1 0 -3.571675 0.185435 -0.753993 16 1 0 -2.755374 2.187660 -0.125556 17 16 0 1.287808 0.481544 -0.693231 18 8 0 2.679041 0.322103 -0.299348 19 8 0 0.541625 -0.999477 -1.066294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492104 0.000000 3 C 2.482861 1.506210 0.000000 4 C 2.839186 2.487905 1.485250 0.000000 5 C 2.404897 2.641280 2.502113 1.530597 0.000000 6 C 1.343027 2.409746 2.868184 2.476903 1.506691 7 H 4.007703 2.765987 2.133015 3.498824 4.628719 8 H 1.084100 2.224037 3.354992 3.868727 3.441964 9 H 2.178347 1.104753 2.198310 3.467824 3.745276 10 C 3.630306 2.491484 1.335994 2.503968 3.779773 11 C 4.098163 3.764729 2.505783 1.333100 2.511659 12 H 3.375092 3.749144 3.488940 2.229113 1.108166 13 H 2.160177 3.442031 3.896283 3.343086 2.241156 14 H 4.733711 4.613899 3.499689 2.129735 2.777387 15 H 4.789080 4.259401 2.809339 2.131176 3.519074 16 H 4.526122 3.496098 2.132173 2.803033 4.272587 17 S 2.697447 1.882015 2.625028 3.028608 2.684486 18 O 3.074237 2.693916 3.868161 4.316315 3.646290 19 O 2.872345 2.681819 2.887931 2.377545 1.447411 6 7 8 9 10 6 C 0.000000 7 H 4.806462 0.000000 8 H 2.157516 4.500056 0.000000 9 H 3.359862 2.491932 2.445888 0.000000 10 C 4.161965 1.079995 4.325399 2.673066 0.000000 11 C 3.580872 4.106615 5.086200 4.664633 3.027238 12 H 2.214264 5.612567 4.339362 4.852871 4.687959 13 H 1.079919 5.811979 2.598550 4.314806 5.160481 14 H 3.941052 5.186609 5.725670 5.590678 4.107251 15 H 4.475664 3.860933 5.714114 4.991488 2.826338 16 H 4.856757 1.800448 5.266836 3.753311 1.080714 17 S 3.039098 3.927992 3.490335 2.493181 3.585199 18 O 3.552954 4.968619 3.508465 2.975299 4.816145 19 O 2.396278 4.783787 3.864662 3.675734 4.085028 11 12 13 14 15 11 C 0.000000 12 H 2.704870 0.000000 13 H 4.253215 2.500128 0.000000 14 H 1.081487 2.515155 4.402968 0.000000 15 H 1.081752 3.786300 5.187668 1.803844 0.000000 16 H 2.821723 5.014694 5.798304 3.858208 2.251707 17 S 4.222815 3.582820 3.994819 4.862873 4.868875 18 O 5.567990 4.453819 4.297518 6.141782 6.268719 19 O 3.388897 2.015515 3.172533 3.701593 4.291945 16 17 18 19 16 H 0.000000 17 S 4.424975 0.000000 18 O 5.748336 1.454680 0.000000 19 O 4.681136 1.699820 2.627418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274670 0.9883786 0.8729837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0630046462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000651 -0.000004 0.000585 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336743372856E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-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=2.67D-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 -0.000211640 0.000422437 -0.000177184 2 6 -0.000048305 0.000325036 -0.000389963 3 6 -0.000248663 0.000256352 -0.000212661 4 6 -0.000154280 0.000027384 -0.000215576 5 6 0.000159457 0.000211944 -0.000291323 6 6 -0.000026318 0.000364510 -0.000185127 7 1 -0.000071476 -0.000032618 0.000057812 8 1 -0.000049159 0.000045713 -0.000020498 9 1 -0.000012225 0.000032687 -0.000042571 10 6 -0.000572251 -0.000277978 0.000542347 11 6 -0.000098440 -0.000346122 0.000585131 12 1 0.000024201 0.000014431 -0.000020928 13 1 -0.000010427 0.000037052 -0.000009942 14 1 0.000000425 -0.000030662 0.000073487 15 1 -0.000005986 -0.000070385 0.000080642 16 1 -0.000040098 -0.000048138 0.000091086 17 16 0.001162809 0.000099109 0.000013958 18 8 0.000043922 -0.001360319 0.000498275 19 8 0.000158454 0.000329568 -0.000376964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360319 RMS 0.000325557 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 = 0.027860243 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 = 0.30188 NET REACTION COORDINATE UP TO THIS POINT = 5.44389 # 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 0.478364 -0.361758 1.731379 2 6 0 0.308676 0.842942 0.866712 3 6 0 -1.092094 0.938485 0.320676 4 6 0 -1.583498 -0.356255 -0.216206 5 6 0 -0.504690 -1.441360 -0.180395 6 6 0 0.059156 -1.528293 1.214463 7 1 0 -1.394473 3.016756 0.693644 8 1 0 0.949483 -0.241655 2.700233 9 1 0 0.665830 1.774148 1.341883 10 6 0 -1.775419 2.086260 0.299479 11 6 0 -2.805903 -0.580104 -0.698530 12 1 0 -0.816234 -2.410332 -0.618694 13 1 0 0.127686 -2.492903 1.695129 14 1 0 -3.125234 -1.535237 -1.092698 15 1 0 -3.581132 0.173317 -0.736738 16 1 0 -2.772745 2.178949 -0.106415 17 16 0 1.296028 0.481891 -0.693537 18 8 0 2.681992 0.301162 -0.289034 19 8 0 0.542335 -0.993429 -1.072886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492564 0.000000 3 C 2.479325 1.506466 0.000000 4 C 2.836264 2.488194 1.485285 0.000000 5 C 2.405580 2.641218 2.501955 1.530543 0.000000 6 C 1.343035 2.409554 2.865175 2.473620 1.507020 7 H 3.999846 2.766972 2.133014 3.498680 4.629304 8 H 1.084000 2.224586 3.350084 3.864549 3.442663 9 H 2.179208 1.104759 2.198066 3.467814 3.745256 10 C 3.622522 2.492196 1.335953 2.503727 3.780097 11 C 4.091276 3.765056 2.506399 1.333049 2.511137 12 H 3.375720 3.749087 3.488996 2.229333 1.108185 13 H 2.160109 3.441932 3.892481 3.338655 2.241257 14 H 4.726350 4.613758 3.500083 2.129598 2.776394 15 H 4.780943 4.260288 2.810501 2.131183 3.518692 16 H 4.516901 3.496719 2.132075 2.802432 4.272726 17 S 2.694538 1.881383 2.634433 3.036776 2.684174 18 O 3.062272 2.694792 3.875778 4.316470 3.633611 19 O 2.875239 2.681211 2.888887 2.378877 1.446873 6 7 8 9 10 6 C 0.000000 7 H 4.800183 0.000000 8 H 2.157692 4.487513 0.000000 9 H 3.360120 2.491814 2.447251 0.000000 10 C 4.155461 1.079957 4.313687 2.672773 0.000000 11 C 3.573117 4.107028 5.076324 4.664624 3.027775 12 H 2.214671 5.613366 4.340069 4.852861 4.688542 13 H 1.079911 5.803127 2.598789 4.315334 5.151542 14 H 3.932350 5.187214 5.715155 5.590294 4.107968 15 H 4.467030 3.861685 5.701880 4.991995 2.827313 16 H 4.848508 1.800458 5.252769 3.753030 1.080741 17 S 3.034989 3.948241 3.487304 2.491990 3.604701 18 O 3.533650 4.995766 3.497421 2.982363 4.837503 19 O 2.398230 4.790974 3.868767 3.675030 4.091436 11 12 13 14 15 11 C 0.000000 12 H 2.704606 0.000000 13 H 4.241974 2.500316 0.000000 14 H 1.081489 2.514350 4.389828 0.000000 15 H 1.081703 3.786005 5.174749 1.803803 0.000000 16 H 2.822069 5.015165 5.786559 3.859039 2.252412 17 S 4.237181 3.582207 3.990006 4.876033 4.887103 18 O 5.573268 4.438295 4.274129 6.143461 6.280406 19 O 3.394360 2.014849 3.175258 3.707427 4.298519 16 17 18 19 16 H 0.000000 17 S 4.447431 0.000000 18 O 5.771793 1.455054 0.000000 19 O 4.689116 1.699566 2.620787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348751 0.9857266 0.8708330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0658918710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000565 0.000010 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338417419719E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=1.07D-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=6.51D-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 -0.000059889 0.000307333 -0.000172200 2 6 -0.000039786 0.000244058 -0.000304735 3 6 -0.000207603 0.000186904 -0.000138373 4 6 -0.000153448 -0.000002567 -0.000102011 5 6 0.000081304 0.000153669 -0.000186334 6 6 0.000072603 0.000263685 -0.000155938 7 1 -0.000049845 -0.000022322 0.000031063 8 1 -0.000017841 0.000033110 -0.000018143 9 1 -0.000010679 0.000023374 -0.000035622 10 6 -0.000398916 -0.000232216 0.000327411 11 6 -0.000080734 -0.000231922 0.000405822 12 1 0.000015882 0.000010757 -0.000012270 13 1 0.000007839 0.000024805 -0.000009589 14 1 -0.000000590 -0.000018965 0.000050451 15 1 -0.000003107 -0.000046739 0.000053249 16 1 -0.000016179 -0.000041249 0.000064603 17 16 0.000930922 -0.000040283 0.000020661 18 8 -0.000043082 -0.000941327 0.000524383 19 8 -0.000026852 0.000329894 -0.000342427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941327 RMS 0.000244359 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 = 0.032086473 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 = 0.30231 NET REACTION COORDINATE UP TO THIS POINT = 5.74620 # 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 0.477722 -0.353100 1.726125 2 6 0 0.307476 0.849735 0.858247 3 6 0 -1.095705 0.940229 0.317132 4 6 0 -1.585158 -0.356264 -0.217342 5 6 0 -0.502326 -1.437310 -0.185459 6 6 0 0.062277 -1.521164 1.209559 7 1 0 -1.410637 3.014268 0.703248 8 1 0 0.946605 -0.230404 2.695651 9 1 0 0.662570 1.782918 1.331071 10 6 0 -1.787772 2.082876 0.307661 11 6 0 -2.810766 -0.587167 -0.688014 12 1 0 -0.811411 -2.407527 -0.622705 13 1 0 0.132443 -2.485062 1.691436 14 1 0 -3.128655 -1.544596 -1.077735 15 1 0 -3.590151 0.162166 -0.720594 16 1 0 -2.788961 2.170033 -0.089907 17 16 0 1.304357 0.481540 -0.693830 18 8 0 2.683915 0.280956 -0.275469 19 8 0 0.540509 -0.985885 -1.080760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492986 0.000000 3 C 2.476617 1.506623 0.000000 4 C 2.834175 2.488653 1.485302 0.000000 5 C 2.406275 2.641151 2.501477 1.530426 0.000000 6 C 1.343059 2.409296 2.862832 2.471252 1.507277 7 H 3.993914 2.767877 2.133051 3.498347 4.629403 8 H 1.083921 2.225138 3.346455 3.861501 3.443373 9 H 2.180094 1.104755 2.197664 3.467847 3.745226 10 C 3.616418 2.492759 1.335923 2.503214 3.779847 11 C 4.086197 3.765508 2.506929 1.333028 2.510816 12 H 3.376320 3.748984 3.488780 2.229503 1.108169 13 H 2.160019 3.441760 3.889688 3.335472 2.241306 14 H 4.720938 4.613876 3.500414 2.129506 2.775837 15 H 4.774885 4.261102 2.811498 2.131203 3.518431 16 H 4.509478 3.497157 2.131952 2.801349 4.272090 17 S 2.690006 1.881032 2.644378 3.046022 2.684125 18 O 3.045602 2.693749 3.882182 4.316759 3.621142 19 O 2.878014 2.680215 2.888116 2.379154 1.446669 6 7 8 9 10 6 C 0.000000 7 H 4.795412 0.000000 8 H 2.157907 4.478187 0.000000 9 H 3.360369 2.491701 2.448718 0.000000 10 C 4.150326 1.079913 4.304715 2.672362 0.000000 11 C 3.567564 4.106862 5.068955 4.664555 3.027708 12 H 2.214985 5.613652 4.340733 4.852802 4.688558 13 H 1.079920 5.796572 2.598998 4.315849 5.144717 14 H 3.926107 5.187170 5.707301 5.589999 4.108022 15 H 4.460866 3.861619 5.692714 4.992175 2.827544 16 H 4.841809 1.800446 5.241744 3.752613 1.080757 17 S 3.029270 3.967080 3.481872 2.491124 3.623330 18 O 3.510830 5.019386 3.479553 2.987088 4.856227 19 O 2.400165 4.794881 3.872589 3.673976 4.094619 11 12 13 14 15 11 C 0.000000 12 H 2.704698 0.000000 13 H 4.233942 2.500424 0.000000 14 H 1.081483 2.514225 4.380360 0.000000 15 H 1.081667 3.786066 5.165599 1.803764 0.000000 16 H 2.821411 5.014841 5.777344 3.858713 2.251933 17 S 4.251635 3.581653 3.982914 4.889193 4.904989 18 O 5.578113 4.423326 4.246125 6.145099 6.290958 19 O 3.397686 2.014588 3.177911 3.711460 4.302336 16 17 18 19 16 H 0.000000 17 S 4.468890 0.000000 18 O 5.792704 1.455486 0.000000 19 O 4.693291 1.698975 2.616785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427840 0.9833328 0.8688316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0864255315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000449 0.000019 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339610273109E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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=6.09D-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=2.66D-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=3.93D-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 0.000003786 0.000197193 -0.000135107 2 6 -0.000029630 0.000165473 -0.000208362 3 6 -0.000149207 0.000123608 -0.000086570 4 6 -0.000126216 -0.000017268 -0.000042826 5 6 0.000045999 0.000106415 -0.000123141 6 6 0.000100390 0.000172279 -0.000123684 7 1 -0.000030809 -0.000013171 0.000012949 8 1 -0.000003515 0.000021098 -0.000013535 9 1 -0.000008679 0.000014265 -0.000025567 10 6 -0.000242358 -0.000158224 0.000161691 11 6 -0.000049184 -0.000152102 0.000285751 12 1 0.000010981 0.000008442 -0.000007888 13 1 0.000013834 0.000016060 -0.000009504 14 1 0.000000163 -0.000011060 0.000034910 15 1 0.000000613 -0.000031588 0.000036133 16 1 -0.000000281 -0.000029133 0.000039823 17 16 0.000674249 -0.000069244 0.000043844 18 8 -0.000133780 -0.000618090 0.000424946 19 8 -0.000076357 0.000275048 -0.000263864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674249 RMS 0.000172464 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 = 0.038791421 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 = 0.30269 NET REACTION COORDINATE UP TO THIS POINT = 6.04889 # 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 0.478460 -0.345200 1.720462 2 6 0 0.306047 0.856201 0.850363 3 6 0 -1.099254 0.941711 0.313743 4 6 0 -1.587253 -0.356717 -0.217380 5 6 0 -0.500134 -1.433395 -0.190482 6 6 0 0.067111 -1.514730 1.203847 7 1 0 -1.424520 3.012642 0.708211 8 1 0 0.946393 -0.220333 2.690099 9 1 0 0.658912 1.791273 1.321080 10 6 0 -1.798510 2.079990 0.312722 11 6 0 -2.815938 -0.594347 -0.676537 12 1 0 -0.806690 -2.404733 -0.626920 13 1 0 0.140500 -2.478237 1.686067 14 1 0 -3.132559 -1.553954 -1.061883 15 1 0 -3.599232 0.151089 -0.703435 16 1 0 -2.802896 2.161927 -0.077844 17 16 0 1.312355 0.481203 -0.693774 18 8 0 2.684628 0.261166 -0.259938 19 8 0 0.537235 -0.977050 -1.089591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493373 0.000000 3 C 2.474707 1.506700 0.000000 4 C 2.832407 2.489142 1.485311 0.000000 5 C 2.406973 2.641124 2.500862 1.530289 0.000000 6 C 1.343094 2.409016 2.861258 2.469372 1.507493 7 H 3.990123 2.768629 2.133110 3.497968 4.629188 8 H 1.083859 2.225668 3.343963 3.858937 3.444083 9 H 2.180960 1.104738 2.197187 3.467849 3.745222 10 C 3.612183 2.493166 1.335904 2.502635 3.779268 11 C 4.081756 3.765940 2.507415 1.333027 2.510617 12 H 3.376905 3.748899 3.488428 2.229657 1.108131 13 H 2.159919 3.441553 3.887970 3.333030 2.241327 14 H 4.716141 4.614059 3.500717 2.129444 2.775524 15 H 4.769606 4.261769 2.812405 2.131238 3.518255 16 H 4.504096 3.497430 2.131822 2.800148 4.271035 17 S 2.684560 1.880862 2.653868 3.055616 2.684046 18 O 3.026027 2.691558 3.887160 4.316544 3.608194 19 O 2.880813 2.679119 2.886015 2.378868 1.446645 6 7 8 9 10 6 C 0.000000 7 H 4.792465 0.000000 8 H 2.158135 4.472274 0.000000 9 H 3.360600 2.491593 2.450187 0.000000 10 C 4.146886 1.079870 4.298593 2.671903 0.000000 11 C 3.562993 4.106573 5.062535 4.664358 3.027519 12 H 2.215252 5.613577 4.341373 4.852748 4.688217 13 H 1.079939 5.792689 2.599168 4.316328 5.140357 14 H 3.920836 5.186948 5.700330 5.589660 4.107892 15 H 4.455867 3.861425 5.684781 4.992059 2.827690 16 H 4.837095 1.800422 5.233913 3.752131 1.080762 17 S 3.022474 3.982993 3.475152 2.490564 3.639593 18 O 3.485379 5.039149 3.457748 2.990714 4.871815 19 O 2.402077 4.795645 3.876350 3.672839 4.094836 11 12 13 14 15 11 C 0.000000 12 H 2.705002 0.000000 13 H 4.227466 2.500497 0.000000 14 H 1.081474 2.514495 4.372464 0.000000 15 H 1.081641 3.786340 5.158360 1.803730 0.000000 16 H 2.820577 5.014052 5.771143 3.858081 2.251441 17 S 4.266135 3.580985 3.974315 4.902513 4.922678 18 O 5.582265 4.408060 4.214719 6.146335 6.300452 19 O 3.400124 2.014567 3.180447 3.714966 4.304901 16 17 18 19 16 H 0.000000 17 S 4.487705 0.000000 18 O 5.810247 1.455940 0.000000 19 O 4.693963 1.698229 2.613962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508101 0.9813851 0.8670511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1244211511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000348 0.000007 0.000234 Rot= 1.000000 0.000057 -0.000151 -0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340375956384E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 0.000010623 0.000093388 -0.000081256 2 6 -0.000016210 0.000087762 -0.000111822 3 6 -0.000086501 0.000065404 -0.000051937 4 6 -0.000104959 -0.000025553 -0.000020562 5 6 0.000024784 0.000067317 -0.000081780 6 6 0.000075097 0.000089917 -0.000084986 7 1 -0.000015254 -0.000006119 0.000000555 8 1 -0.000000002 0.000009902 -0.000008100 9 1 -0.000006039 0.000006008 -0.000014213 10 6 -0.000111469 -0.000081729 0.000036515 11 6 -0.000006743 -0.000087466 0.000204373 12 1 0.000007416 0.000006876 -0.000006028 13 1 0.000010950 0.000009659 -0.000008728 14 1 0.000002194 -0.000004145 0.000024533 15 1 0.000007120 -0.000022246 0.000025339 16 1 0.000008059 -0.000016068 0.000017787 17 16 0.000445111 -0.000050942 0.000076552 18 8 -0.000186181 -0.000336129 0.000242800 19 8 -0.000057996 0.000194161 -0.000159043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445111 RMS 0.000106644 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 = 0.056269316 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 = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 6.35151 # 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 0.479185 -0.339668 1.714954 2 6 0 0.304244 0.861386 0.844317 3 6 0 -1.102182 0.942882 0.309925 4 6 0 -1.589708 -0.357770 -0.216218 5 6 0 -0.497916 -1.429677 -0.196478 6 6 0 0.072516 -1.510203 1.196803 7 1 0 -1.433821 3.012821 0.704700 8 1 0 0.946353 -0.213779 2.684775 9 1 0 0.654500 1.797755 1.314316 10 6 0 -1.805754 2.078477 0.311380 11 6 0 -2.822312 -0.602434 -0.661017 12 1 0 -0.801703 -2.401579 -0.633469 13 1 0 0.149874 -2.473937 1.677982 14 1 0 -3.138305 -1.564305 -1.041171 15 1 0 -3.609678 0.138922 -0.680389 16 1 0 -2.811934 2.156269 -0.075381 17 16 0 1.319766 0.481826 -0.692610 18 8 0 2.684495 0.242836 -0.243961 19 8 0 0.533452 -0.966604 -1.099098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493702 0.000000 3 C 2.473815 1.506735 0.000000 4 C 2.830207 2.489604 1.485330 0.000000 5 C 2.407575 2.641152 2.500124 1.530158 0.000000 6 C 1.343135 2.408813 2.860785 2.467330 1.507683 7 H 3.989911 2.769302 2.133185 3.497610 4.628589 8 H 1.083811 2.226111 3.342794 3.855918 3.444698 9 H 2.181702 1.104701 2.196711 3.467750 3.745248 10 C 3.610871 2.493476 1.335886 2.502066 3.778294 11 C 4.076048 3.766185 2.507903 1.333049 2.510567 12 H 3.377461 3.748855 3.487936 2.229844 1.108080 13 H 2.159842 3.441396 3.887657 3.330511 2.241364 14 H 4.709798 4.614129 3.501035 2.129419 2.775479 15 H 4.762931 4.262096 2.813292 2.131299 3.518200 16 H 4.501829 3.497589 2.131671 2.798940 4.269467 17 S 2.679141 1.880824 2.661482 3.065439 2.684019 18 O 3.006668 2.689340 3.890473 4.316285 3.595455 19 O 2.883553 2.677862 2.882149 2.378648 1.446679 6 7 8 9 10 6 C 0.000000 7 H 4.792594 0.000000 8 H 2.158325 4.471786 0.000000 9 H 3.360818 2.491807 2.451450 0.000000 10 C 4.146142 1.079831 4.296689 2.671617 0.000000 11 C 3.557467 4.106478 5.054524 4.663804 3.027577 12 H 2.215560 5.613021 4.341994 4.852711 4.687404 13 H 1.079954 5.793089 2.599293 4.316741 5.139704 14 H 3.914182 5.186850 5.691312 5.589019 4.107912 15 H 4.449945 3.861622 5.675046 4.991372 2.828360 16 H 4.835444 1.800390 5.230708 3.751793 1.080756 17 S 3.015575 3.992576 3.468434 2.490382 3.650503 18 O 3.459968 5.053049 3.436150 2.994475 4.882655 19 O 2.403981 4.791626 3.880068 3.671634 4.090703 11 12 13 14 15 11 C 0.000000 12 H 2.705650 0.000000 13 H 4.219874 2.500708 0.000000 14 H 1.081464 2.515344 4.362722 0.000000 15 H 1.081632 3.786960 5.150066 1.803701 0.000000 16 H 2.820198 5.012631 5.769350 3.857712 2.252137 17 S 4.281756 3.580245 3.965462 4.917575 4.941371 18 O 5.586890 4.392975 4.183183 6.148683 6.310141 19 O 3.403776 2.014598 3.182979 3.720538 4.308484 16 17 18 19 16 H 0.000000 17 S 4.500631 0.000000 18 O 5.822403 1.456327 0.000000 19 O 4.689557 1.697490 2.611702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586186 0.9800157 0.8654235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1734698999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340755728554E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 -0.000004269 0.000004462 -0.000028797 2 6 0.000000126 0.000018164 -0.000030637 3 6 -0.000028406 0.000006013 -0.000028909 4 6 -0.000120427 -0.000035348 -0.000029639 5 6 0.000001393 0.000035574 -0.000050848 6 6 0.000027048 0.000023988 -0.000040993 7 1 -0.000003584 -0.000001619 -0.000006481 8 1 -0.000000579 0.000000625 -0.000002594 9 1 -0.000002561 -0.000000222 -0.000003686 10 6 -0.000016161 -0.000009756 -0.000040493 11 6 0.000065321 -0.000020742 0.000144563 12 1 0.000003352 0.000006100 -0.000004524 13 1 0.000004064 0.000005047 -0.000006479 14 1 0.000007373 0.000004421 0.000017437 15 1 0.000021566 -0.000018185 0.000017790 16 1 0.000006669 -0.000003344 0.000000067 17 16 0.000239230 -0.000029181 0.000089342 18 8 -0.000184094 -0.000086264 0.000052717 19 8 -0.000016063 0.000100268 -0.000047837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239230 RMS 0.000056107 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 = 0.000000041 at pt 46 Maximum DWI gradient std dev = 0.123696473 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 = 0.29893 NET REACTION COORDINATE UP TO THIS POINT = 6.65044 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000721 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 0.520010 -0.368541 1.748327 2 6 0 0.142835 0.825214 1.166283 3 6 0 -1.104369 0.915478 0.378542 4 6 0 -1.612692 -0.375305 -0.159724 5 6 0 -0.750267 -1.560507 0.090496 6 6 0 0.066023 -1.598842 1.202172 7 1 0 -1.367492 3.023618 0.594660 8 1 0 1.263807 -0.387745 2.547771 9 1 0 0.564908 1.767543 1.521052 10 6 0 -1.727809 2.088831 0.193029 11 6 0 -2.782551 -0.510186 -0.799788 12 1 0 -0.951443 -2.455773 -0.499902 13 1 0 0.476175 -2.534526 1.570493 14 1 0 -3.141170 -1.451487 -1.191620 15 1 0 -3.465629 0.308892 -0.975730 16 1 0 -2.646985 2.196606 -0.362575 17 16 0 1.350556 0.372617 -0.776836 18 8 0 2.708212 0.490994 -0.349858 19 8 0 0.614475 -0.827215 -1.164637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380611 0.000000 3 C 2.482665 1.477905 0.000000 4 C 2.861664 2.506275 1.488034 0.000000 5 C 2.404743 2.765251 2.517710 1.486973 0.000000 6 C 1.420573 2.425538 2.893094 2.483926 1.379719 7 H 4.049735 2.727787 2.135461 3.490258 4.652887 8 H 1.092115 2.153220 3.465863 3.950308 3.386749 9 H 2.148610 1.091783 2.194955 3.486940 3.853841 10 C 3.675639 2.458304 1.341585 2.491918 3.779388 11 C 4.173711 3.769166 2.497453 1.340315 2.454783 12 H 3.402387 3.839074 3.487174 2.209370 1.091119 13 H 2.173715 3.400346 3.977612 3.466879 2.154824 14 H 4.818744 4.639802 3.495210 2.135233 2.715165 15 H 4.874908 4.227981 2.788826 2.137140 3.464778 16 H 4.589743 3.464278 2.137804 2.779504 4.233050 17 S 2.759632 2.332197 2.766993 3.117861 2.983738 18 O 3.151097 2.998591 3.904680 4.410991 4.045201 19 O 2.950366 2.895885 2.893580 2.484823 1.993889 6 7 8 9 10 6 C 0.000000 7 H 4.877619 0.000000 8 H 2.170732 4.730304 0.000000 9 H 3.418057 2.483968 2.487545 0.000000 10 C 4.223167 1.079334 4.541807 2.668974 0.000000 11 C 3.647930 4.053966 5.253014 4.666886 2.975409 12 H 2.160237 5.603114 4.297951 4.921379 4.662223 13 H 1.085997 5.936693 2.486786 4.303268 5.303809 14 H 4.004752 5.134520 5.875237 5.608543 4.055699 15 H 4.566758 3.773333 5.938682 4.960526 2.748491 16 H 4.920800 1.799263 5.517543 3.748120 1.079443 17 S 3.074597 4.036904 3.411552 2.800598 3.655456 18 O 3.709094 4.890569 3.354809 3.118275 4.746166 19 O 2.549116 4.674637 3.794303 3.734722 3.979054 11 12 13 14 15 11 C 0.000000 12 H 2.688531 0.000000 13 H 4.509488 2.516114 0.000000 14 H 1.080828 2.506385 4.678400 0.000000 15 H 1.080944 3.767084 5.486903 1.803002 0.000000 16 H 2.745224 4.953620 5.989532 3.773608 2.146999 17 S 4.226398 3.657278 3.837444 4.865697 4.820712 18 O 5.599400 4.700960 4.221790 6.220697 6.208156 19 O 3.431240 2.355031 3.227223 3.807271 4.239537 16 17 18 19 16 H 0.000000 17 S 4.413489 0.000000 18 O 5.620268 1.428129 0.000000 19 O 4.519283 1.460069 2.604856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525613 0.9380786 0.8570541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4258809650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= 0.008347 0.000050 -0.007841 Rot= 0.999999 -0.000733 0.000756 0.000748 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612868673841E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-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 0.000095921 0.000096319 0.000271604 2 6 -0.001676170 0.000430352 0.002337206 3 6 -0.000148958 -0.000158829 0.000253845 4 6 -0.000302020 -0.000328591 0.000442039 5 6 -0.002894639 -0.001173000 0.002455148 6 6 -0.000162003 -0.000296551 0.000255106 7 1 -0.000008381 -0.000008586 0.000008411 8 1 0.000063432 -0.000024670 -0.000134259 9 1 -0.000122322 0.000023575 0.000147421 10 6 0.000116352 -0.000097841 -0.000175463 11 6 0.000075956 0.000220343 -0.000194720 12 1 -0.000296165 -0.000125422 0.000241962 13 1 0.000106238 0.000077382 -0.000094398 14 1 -0.000030161 0.000016511 0.000031571 15 1 0.000074029 0.000032175 -0.000117247 16 1 0.000045044 0.000000006 -0.000072833 17 16 0.002361495 -0.000236925 -0.002281534 18 8 0.000277991 0.000502722 -0.000136989 19 8 0.002424362 0.001051031 -0.003236871 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236871 RMS 0.000974126 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 = 0.000006062 at pt 18 Maximum DWI gradient std dev = 0.040551588 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 = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.30312 # 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 0.520297 -0.365210 1.749589 2 6 0 0.132043 0.825981 1.183033 3 6 0 -1.105641 0.914215 0.380412 4 6 0 -1.614434 -0.377041 -0.156590 5 6 0 -0.768596 -1.568809 0.109337 6 6 0 0.063214 -1.601366 1.201456 7 1 0 -1.367976 3.022983 0.594657 8 1 0 1.272528 -0.390074 2.540851 9 1 0 0.556332 1.769605 1.531622 10 6 0 -1.727145 2.088286 0.191654 11 6 0 -2.782455 -0.508656 -0.801395 12 1 0 -0.970687 -2.462414 -0.482770 13 1 0 0.487128 -2.533069 1.565219 14 1 0 -3.143665 -1.450253 -1.190118 15 1 0 -3.460620 0.312533 -0.985067 16 1 0 -2.643563 2.196631 -0.368620 17 16 0 1.355930 0.371156 -0.783052 18 8 0 2.709900 0.493630 -0.350438 19 8 0 0.627647 -0.820299 -1.180362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375013 0.000000 3 C 2.480977 1.477785 0.000000 4 C 2.861946 2.508393 1.488148 0.000000 5 C 2.408385 2.774706 2.520414 1.485419 0.000000 6 C 1.427394 2.428392 2.892833 2.481484 1.373205 7 H 4.047134 2.724530 2.135796 3.490742 4.656108 8 H 1.092046 2.150155 3.467615 3.951065 3.386423 9 H 2.146216 1.091770 2.195252 3.488607 3.863074 10 C 3.673935 2.456181 1.341767 2.492351 3.781525 11 C 4.175675 3.770081 2.496584 1.340659 2.451323 12 H 3.406571 3.847656 3.487824 2.206713 1.090854 13 H 2.175937 3.399318 3.977995 3.468378 2.150867 14 H 4.821183 4.641481 3.494397 2.135066 2.709906 15 H 4.877025 4.227471 2.787917 2.137823 3.461815 16 H 4.589101 3.462701 2.137953 2.779901 4.233495 17 S 2.766729 2.360139 2.776309 3.126550 3.012214 18 O 3.153107 3.017836 3.907606 4.415373 4.070010 19 O 2.967026 2.922584 2.906689 2.504299 2.042813 6 7 8 9 10 6 C 0.000000 7 H 4.878638 0.000000 8 H 2.173395 4.733803 0.000000 9 H 3.422809 2.480286 2.489115 0.000000 10 C 4.223578 1.079385 4.545221 2.666709 0.000000 11 C 3.647363 4.052429 5.256192 4.667005 2.973874 12 H 2.155684 5.604308 4.297544 4.929457 4.662182 13 H 1.086323 5.937433 2.482163 4.303361 5.305337 14 H 4.003315 5.133062 5.877658 5.609397 4.054267 15 H 4.567417 3.771103 5.943773 4.959101 2.746435 16 H 4.921032 1.799411 5.521941 3.746011 1.079568 17 S 3.082244 4.043505 3.410976 2.820059 3.661139 18 O 3.715148 4.890798 3.347614 3.131791 4.745962 19 O 2.569378 4.680173 3.801103 3.750673 3.985892 11 12 13 14 15 11 C 0.000000 12 H 2.683505 0.000000 13 H 4.515449 2.514851 0.000000 14 H 1.080826 2.499329 4.684765 0.000000 15 H 1.080738 3.761968 5.494190 1.802754 0.000000 16 H 2.743202 4.951590 5.992580 3.771568 2.144158 17 S 4.230914 3.678646 3.834542 4.871303 4.821141 18 O 5.601241 4.722545 4.215609 6.224787 6.205713 19 O 3.445219 2.395380 3.239064 3.823576 4.246808 16 17 18 19 16 H 0.000000 17 S 4.415887 0.000000 18 O 5.617838 1.426671 0.000000 19 O 4.523451 1.451832 2.598261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453736 0.9333244 0.8547575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0320426319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000027 -0.000018 0.000013 Rot= 1.000000 0.000031 -0.000009 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.534889126919E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=4.09D-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=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-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 0.000087651 0.000312139 0.000362758 2 6 -0.002615721 0.000399418 0.003764374 3 6 -0.000332742 -0.000295720 0.000543012 4 6 -0.000554377 -0.000472370 0.000814172 5 6 -0.004341414 -0.001797008 0.004087652 6 6 -0.000383899 -0.000432941 0.000223892 7 1 -0.000011264 -0.000015017 0.000001161 8 1 0.000130699 -0.000039568 -0.000163230 9 1 -0.000202855 0.000041152 0.000248808 10 6 0.000171381 -0.000154392 -0.000347142 11 6 0.000062856 0.000391299 -0.000384616 12 1 -0.000452915 -0.000182828 0.000384559 13 1 0.000176534 0.000073155 -0.000118387 14 1 -0.000052733 0.000031266 0.000034877 15 1 0.000121844 0.000061347 -0.000195407 16 1 0.000080945 0.000000302 -0.000126710 17 16 0.003683905 -0.000592689 -0.003849186 18 8 0.000548302 0.000877611 -0.000169151 19 8 0.003883805 0.001794843 -0.005111434 ------------------------------------------------------------------- Cartesian Forces: Max 0.005111434 RMS 0.001554207 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 = 0.026137626 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 = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.60623 # 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 0.520623 -0.362597 1.751041 2 6 0 0.121083 0.826666 1.199547 3 6 0 -1.107368 0.912793 0.382972 4 6 0 -1.616804 -0.378875 -0.152799 5 6 0 -0.786504 -1.576511 0.127688 6 6 0 0.060802 -1.603597 1.201371 7 1 0 -1.368425 3.022303 0.594308 8 1 0 1.280592 -0.392156 2.534623 9 1 0 0.546121 1.771408 1.544120 10 6 0 -1.726450 2.087669 0.190018 11 6 0 -2.782416 -0.506926 -0.803273 12 1 0 -0.992177 -2.469891 -0.463262 13 1 0 0.496865 -2.531815 1.560573 14 1 0 -3.146445 -1.448698 -1.188929 15 1 0 -3.455027 0.316651 -0.995438 16 1 0 -2.639620 2.196686 -0.375601 17 16 0 1.361714 0.369940 -0.789487 18 8 0 2.711927 0.496597 -0.350874 19 8 0 0.640283 -0.814157 -1.196666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370446 0.000000 3 C 2.479634 1.477602 0.000000 4 C 2.862423 2.510462 1.488281 0.000000 5 C 2.411938 2.783497 2.522847 1.484050 0.000000 6 C 1.433058 2.431011 2.892510 2.479532 1.368011 7 H 4.045254 2.721355 2.136082 3.491113 4.658912 8 H 1.091983 2.147653 3.469128 3.951875 3.386579 9 H 2.144165 1.091754 2.195339 3.490199 3.871787 10 C 3.672865 2.454111 1.341950 2.492666 3.783332 11 C 4.177968 3.770950 2.495709 1.340957 2.448340 12 H 3.410629 3.856367 3.488829 2.204290 1.090711 13 H 2.177694 3.398668 3.978144 3.469638 2.147743 14 H 4.823943 4.643149 3.493614 2.134921 2.705391 15 H 4.879582 4.226895 2.786916 2.138425 3.459261 16 H 4.589082 3.461146 2.138133 2.780163 4.233717 17 S 2.774585 2.388308 2.786703 3.136504 3.040513 18 O 3.155641 3.037304 3.911363 4.420813 4.094608 19 O 2.984494 2.950204 2.920941 2.524593 2.090651 6 7 8 9 10 6 C 0.000000 7 H 4.879566 0.000000 8 H 2.175554 4.737156 0.000000 9 H 3.426904 2.476361 2.490293 0.000000 10 C 4.224045 1.079432 4.548518 2.664244 0.000000 11 C 3.647626 4.050686 5.259540 4.666928 2.972139 12 H 2.151797 5.605730 4.297647 4.938073 4.662327 13 H 1.086631 5.938114 2.478133 4.303537 5.306712 14 H 4.002994 5.131388 5.880457 5.610141 4.052625 15 H 4.568848 3.768522 5.948935 4.957304 2.744046 16 H 4.921511 1.799529 5.526262 3.743679 1.079670 17 S 3.090426 4.050133 3.411316 2.841659 3.666985 18 O 3.721390 4.890994 3.341361 3.147516 4.745868 19 O 2.590289 4.686248 3.809278 3.769074 3.993108 11 12 13 14 15 11 C 0.000000 12 H 2.678395 0.000000 13 H 4.521242 2.513361 0.000000 14 H 1.080825 2.492047 4.691120 0.000000 15 H 1.080560 3.756815 5.501309 1.802530 0.000000 16 H 2.740951 4.949616 5.995418 3.769244 2.140939 17 S 4.235906 3.702953 3.832874 4.877549 4.821436 18 O 5.603528 4.746900 4.210868 6.229528 6.203157 19 O 3.458905 2.438086 3.251659 3.839533 4.253326 16 17 18 19 16 H 0.000000 17 S 4.418028 0.000000 18 O 5.615155 1.425306 0.000000 19 O 4.527371 1.445109 2.593289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378676 0.9282811 0.8523050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6158127480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430547101854E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-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=7.58D-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=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.12D-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=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101440 0.000308625 0.000460356 2 6 -0.003121183 0.000330645 0.004449294 3 6 -0.000550300 -0.000404700 0.000858881 4 6 -0.000836764 -0.000564746 0.001172996 5 6 -0.004968344 -0.001982278 0.004835717 6 6 -0.000434251 -0.000465177 0.000315812 7 1 -0.000011363 -0.000018646 -0.000011283 8 1 0.000151445 -0.000041614 -0.000161864 9 1 -0.000275212 0.000042029 0.000335499 10 6 0.000206674 -0.000200045 -0.000501624 11 6 0.000039031 0.000528037 -0.000552142 12 1 -0.000567369 -0.000213758 0.000506125 13 1 0.000186831 0.000064565 -0.000117352 14 1 -0.000069377 0.000045506 0.000028166 15 1 0.000157866 0.000085696 -0.000255774 16 1 0.000110223 0.000000585 -0.000173259 17 16 0.004611257 -0.000633141 -0.004803679 18 8 0.000800814 0.001178608 -0.000134298 19 8 0.004468579 0.001939809 -0.006251574 ------------------------------------------------------------------- Cartesian Forces: Max 0.006251574 RMS 0.001862152 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 = 0.000003327 at pt 67 Maximum DWI gradient std dev = 0.014763268 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.90937 # 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 0.520990 -0.360667 1.752696 2 6 0 0.110027 0.827136 1.215745 3 6 0 -1.109653 0.911192 0.386340 4 6 0 -1.619890 -0.380789 -0.148246 5 6 0 -0.803811 -1.583506 0.145530 6 6 0 0.058752 -1.605553 1.201885 7 1 0 -1.368761 3.021613 0.593410 8 1 0 1.287921 -0.393980 2.529218 9 1 0 0.534307 1.772857 1.558469 10 6 0 -1.725717 2.086979 0.188069 11 6 0 -2.782440 -0.504973 -0.805472 12 1 0 -1.015568 -2.477949 -0.441542 13 1 0 0.505228 -2.530836 1.556658 14 1 0 -3.149441 -1.446746 -1.188291 15 1 0 -3.448842 0.321267 -1.006834 16 1 0 -2.635125 2.196741 -0.383591 17 16 0 1.367902 0.368918 -0.796173 18 8 0 2.714296 0.499936 -0.351143 19 8 0 0.652349 -0.808752 -1.213476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366778 0.000000 3 C 2.478619 1.477362 0.000000 4 C 2.863102 2.512402 1.488401 0.000000 5 C 2.415246 2.791353 2.524886 1.482841 0.000000 6 C 1.437636 2.433269 2.892109 2.478052 1.363960 7 H 4.044123 2.718427 2.136327 3.491341 4.661211 8 H 1.091915 2.145640 3.470412 3.952765 3.387076 9 H 2.142388 1.091725 2.195213 3.491652 3.879708 10 C 3.672428 2.452199 1.342134 2.492827 3.784730 11 C 4.180634 3.771763 2.494826 1.341227 2.445938 12 H 3.414465 3.864860 3.490059 2.202114 1.090652 13 H 2.179062 3.398291 3.978070 3.470666 2.145296 14 H 4.827115 4.644788 3.492859 2.134826 2.701807 15 H 4.882582 4.226264 2.785812 2.138953 3.457209 16 H 4.589676 3.459705 2.138340 2.780243 4.233669 17 S 2.783215 2.416615 2.798334 3.147820 3.068404 18 O 3.158697 3.056864 3.916069 4.427416 4.118798 19 O 3.002701 2.978482 2.936370 2.545769 2.137182 6 7 8 9 10 6 C 0.000000 7 H 4.880441 0.000000 8 H 2.177287 4.740421 0.000000 9 H 3.430301 2.472327 2.491078 0.000000 10 C 4.224565 1.079472 4.551720 2.661650 0.000000 11 C 3.648717 4.048725 5.263109 4.666641 2.970186 12 H 2.148509 5.607232 4.298186 4.946869 4.662541 13 H 1.086900 5.938802 2.474800 4.303792 5.307953 14 H 4.003832 5.129475 5.883738 5.610752 4.050749 15 H 4.571028 3.765553 5.954172 4.955136 2.741294 16 H 4.922211 1.799618 5.530514 3.741200 1.079753 17 S 3.099137 4.056730 3.412717 2.865356 3.673003 18 O 3.727854 4.891052 3.336182 3.165327 4.745859 19 O 2.611747 4.692699 3.818868 3.789765 4.000599 11 12 13 14 15 11 C 0.000000 12 H 2.673371 0.000000 13 H 4.526868 2.511657 0.000000 14 H 1.080822 2.484839 4.697510 0.000000 15 H 1.080422 3.751798 5.508234 1.802342 0.000000 16 H 2.738420 4.947631 5.998030 3.766572 2.137281 17 S 4.241357 3.729791 3.832570 4.884340 4.821584 18 O 5.606280 4.773663 4.207763 6.234886 6.200494 19 O 3.472251 2.482750 3.265097 3.855033 4.259039 16 17 18 19 16 H 0.000000 17 S 4.419886 0.000000 18 O 5.612176 1.424077 0.000000 19 O 4.530915 1.439814 2.589963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5301078 0.9229608 0.8497129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1798715850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000126 -0.000026 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313757364512E-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=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-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=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107143 0.000233484 0.000524847 2 6 -0.003308547 0.000211821 0.004652724 3 6 -0.000759635 -0.000478909 0.001146544 4 6 -0.001090994 -0.000606050 0.001460796 5 6 -0.005053353 -0.001920761 0.005062302 6 6 -0.000428945 -0.000443502 0.000413664 7 1 -0.000008037 -0.000019482 -0.000028352 8 1 0.000150247 -0.000038345 -0.000144706 9 1 -0.000325543 0.000034426 0.000394407 10 6 0.000229224 -0.000234025 -0.000625587 11 6 0.000019093 0.000624354 -0.000682125 12 1 -0.000628722 -0.000219641 0.000588015 13 1 0.000169922 0.000051369 -0.000102288 14 1 -0.000077134 0.000058392 0.000012048 15 1 0.000182726 0.000099996 -0.000291542 16 1 0.000131482 -0.000000795 -0.000205753 17 16 0.005141564 -0.000614860 -0.005316411 18 8 0.000977751 0.001393933 -0.000079504 19 8 0.004571759 0.001868595 -0.006779080 ------------------------------------------------------------------- Cartesian Forces: Max 0.006779080 RMS 0.001987775 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 = 0.000002197 at pt 45 Maximum DWI gradient std dev = 0.010089021 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.21253 # 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 0.521373 -0.359313 1.754515 2 6 0 0.098963 0.827315 1.231570 3 6 0 -1.112508 0.909429 0.390507 4 6 0 -1.623667 -0.382754 -0.142966 5 6 0 -0.820451 -1.589803 0.162912 6 6 0 0.056966 -1.607282 1.202903 7 1 0 -1.368900 3.020954 0.591830 8 1 0 1.294566 -0.395581 2.524571 9 1 0 0.521195 1.773910 1.574303 10 6 0 -1.724936 2.086221 0.185822 11 6 0 -2.782502 -0.502830 -0.807977 12 1 0 -1.040272 -2.486276 -0.418064 13 1 0 0.512281 -2.530137 1.553459 14 1 0 -3.152497 -1.444395 -1.188395 15 1 0 -3.442155 0.326275 -1.018997 16 1 0 -2.630149 2.196745 -0.392440 17 16 0 1.374433 0.368005 -0.803097 18 8 0 2.716938 0.503631 -0.351267 19 8 0 0.663914 -0.803900 -1.230630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363813 0.000000 3 C 2.477859 1.477089 0.000000 4 C 2.863944 2.514174 1.488494 0.000000 5 C 2.418222 2.798180 2.526510 1.481784 0.000000 6 C 1.441311 2.435128 2.891624 2.476965 1.360789 7 H 4.043658 2.715868 2.136540 3.491426 4.663029 8 H 1.091847 2.144013 3.471496 3.953733 3.387757 9 H 2.140822 1.091691 2.194923 3.492942 3.886722 10 C 3.672511 2.450519 1.342314 2.492829 3.785733 11 C 4.183605 3.772516 2.493937 1.341476 2.444132 12 H 3.418012 3.872858 3.491391 2.200189 1.090650 13 H 2.180134 3.398077 3.977814 3.471510 2.143368 14 H 4.830677 4.646384 3.492130 2.134789 2.699187 15 H 4.885893 4.225590 2.784605 2.139404 3.455661 16 H 4.590745 3.458439 2.138557 2.780119 4.233364 17 S 2.792505 2.444926 2.811176 3.160382 3.095755 18 O 3.162198 3.076351 3.921678 4.435078 4.142459 19 O 3.021434 3.007069 2.952838 2.567762 2.182416 6 7 8 9 10 6 C 0.000000 7 H 4.881298 0.000000 8 H 2.178688 4.743653 0.000000 9 H 3.433061 2.468365 2.491546 0.000000 10 C 4.225115 1.079504 4.554831 2.659045 0.000000 11 C 3.650484 4.046576 5.266865 4.666178 2.968041 12 H 2.145715 5.608695 4.299020 4.955491 4.662743 13 H 1.087135 5.939544 2.472116 4.304107 5.309081 14 H 4.005682 5.127354 5.887486 5.611239 4.048661 15 H 4.573765 3.762239 5.959402 4.952675 2.738219 16 H 4.923041 1.799682 5.534663 3.738694 1.079821 17 S 3.108298 4.063229 3.415086 2.890781 3.679174 18 O 3.734548 4.890850 3.331991 3.184763 4.745872 19 O 2.633608 4.699276 3.829619 3.812233 4.008209 11 12 13 14 15 11 C 0.000000 12 H 2.668605 0.000000 13 H 4.532323 2.509830 0.000000 14 H 1.080814 2.477986 4.703955 0.000000 15 H 1.080317 3.747079 5.514905 1.802185 0.000000 16 H 2.735615 4.945609 6.000400 3.763549 2.133211 17 S 4.247174 3.758453 3.833522 4.891456 4.821605 18 O 5.609401 4.802148 4.206214 6.240661 6.197721 19 O 3.485263 2.528814 3.279335 3.870014 4.264022 16 17 18 19 16 H 0.000000 17 S 4.421494 0.000000 18 O 5.608892 1.422977 0.000000 19 O 4.534014 1.435613 2.588015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222075 0.9174237 0.8470167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7308899637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000163 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193383919236E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-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=2.85D-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 0.000101766 0.000139929 0.000559514 2 6 -0.003293477 0.000081226 0.004568783 3 6 -0.000936436 -0.000520039 0.001376658 4 6 -0.001291125 -0.000611296 0.001665470 5 6 -0.004847893 -0.001744893 0.004989550 6 6 -0.000408673 -0.000402289 0.000496399 7 1 -0.000001823 -0.000018345 -0.000047189 8 1 0.000138779 -0.000033434 -0.000123340 9 1 -0.000353021 0.000022297 0.000424723 10 6 0.000244879 -0.000256562 -0.000712393 11 6 0.000010599 0.000678831 -0.000770255 12 1 -0.000645432 -0.000206955 0.000631190 13 1 0.000142424 0.000038061 -0.000082752 14 1 -0.000076545 0.000068188 -0.000009279 15 1 0.000196581 0.000105752 -0.000305731 16 1 0.000144567 -0.000003558 -0.000223653 17 16 0.005376021 -0.000593074 -0.005520712 18 8 0.001074672 0.001531485 -0.000027221 19 8 0.004424134 0.001724675 -0.006889762 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889762 RMS 0.002001475 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= -0.0004005417 Current lowest Hessian eigenvalue = 0.0000626441 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 = 0.007780868 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.51571 # 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 0.521736 -0.358432 1.756466 2 6 0 0.087960 0.827176 1.246993 3 6 0 -1.115916 0.907530 0.395427 4 6 0 -1.628082 -0.384745 -0.137019 5 6 0 -0.836440 -1.595454 0.179890 6 6 0 0.055335 -1.608835 1.204346 7 1 0 -1.368755 3.020355 0.589490 8 1 0 1.300613 -0.397004 2.520563 9 1 0 0.507128 1.774552 1.591214 10 6 0 -1.724096 2.085406 0.183312 11 6 0 -2.782572 -0.500542 -0.810756 12 1 0 -1.065731 -2.494598 -0.393309 13 1 0 0.518150 -2.529704 1.550916 14 1 0 -3.155447 -1.441684 -1.189365 15 1 0 -3.435074 0.331543 -1.031656 16 1 0 -2.624780 2.196660 -0.401946 17 16 0 1.381255 0.367139 -0.810234 18 8 0 2.719777 0.507652 -0.351272 19 8 0 0.675063 -0.799442 -1.248004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361393 0.000000 3 C 2.477295 1.476800 0.000000 4 C 2.864908 2.515759 1.488552 0.000000 5 C 2.420839 2.803990 2.527744 1.480860 0.000000 6 C 1.444256 2.436603 2.891067 2.476197 1.358290 7 H 4.043759 2.713736 2.136731 3.491385 4.664421 8 H 1.091779 2.142691 3.472409 3.954763 3.388514 9 H 2.139425 1.091655 2.194517 3.494063 3.892807 10 C 3.672999 2.449104 1.342486 2.492684 3.786380 11 C 4.186798 3.773211 2.493048 1.341707 2.442876 12 H 3.421227 3.880177 3.492720 2.198500 1.090684 13 H 2.180984 3.397952 3.977424 3.472217 2.141833 14 H 4.834567 4.647931 3.491427 2.134806 2.697462 15 H 4.889381 4.224886 2.783312 2.139781 3.454571 16 H 4.592146 3.457375 2.138769 2.779792 4.232827 17 S 2.802352 2.473141 2.825155 3.174060 3.122545 18 O 3.166077 3.095643 3.928103 4.443665 4.165557 19 O 3.040533 3.035718 2.970223 2.590510 2.226468 6 7 8 9 10 6 C 0.000000 7 H 4.882160 0.000000 8 H 2.179835 4.746885 0.000000 9 H 3.435272 2.464633 2.491779 0.000000 10 C 4.225672 1.079527 4.557847 2.656536 0.000000 11 C 3.652762 4.044290 5.270751 4.665580 2.965749 12 H 2.143330 5.610028 4.300015 4.963653 4.662871 13 H 1.087340 5.940363 2.469995 4.304459 5.310108 14 H 4.008356 5.125075 5.891638 5.611618 4.046402 15 H 4.576869 3.758657 5.964544 4.950018 2.734891 16 H 4.923920 1.799727 5.538670 3.736270 1.079877 17 S 3.117863 4.069562 3.418278 2.917509 3.685482 18 O 3.741486 4.890276 3.328643 3.205324 4.745850 19 O 2.655786 4.705786 3.841271 3.835988 4.015841 11 12 13 14 15 11 C 0.000000 12 H 2.664219 0.000000 13 H 4.537594 2.507971 0.000000 14 H 1.080801 2.471689 4.710440 0.000000 15 H 1.080241 3.742772 5.521267 1.802054 0.000000 16 H 2.732567 4.943542 6.002516 3.760211 2.128796 17 S 4.253272 3.788285 3.835581 4.898699 4.821548 18 O 5.612791 4.831701 4.206068 6.246645 6.194847 19 O 3.497966 2.575737 3.294295 3.884421 4.268391 16 17 18 19 16 H 0.000000 17 S 4.422913 0.000000 18 O 5.605319 1.421981 0.000000 19 O 4.536673 1.432223 2.587176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142481 0.9117253 0.8442427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2741692121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000187 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.747199181262E-03 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=7.96D-08 Max=5.80D-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 0.000083997 0.000055292 0.000570249 2 6 -0.003158115 -0.000037652 0.004328372 3 6 -0.001068876 -0.000532373 0.001536886 4 6 -0.001429626 -0.000592699 0.001789460 5 6 -0.004511018 -0.001534020 0.004760810 6 6 -0.000395968 -0.000359532 0.000557049 7 1 0.000006240 -0.000016221 -0.000064857 8 1 0.000123714 -0.000028614 -0.000103441 9 1 -0.000360712 0.000009022 0.000431060 10 6 0.000256683 -0.000268830 -0.000759976 11 6 0.000014416 0.000694376 -0.000816936 12 1 -0.000630023 -0.000183568 0.000642124 13 1 0.000113408 0.000026535 -0.000063735 14 1 -0.000069530 0.000073987 -0.000031340 15 1 0.000201186 0.000104646 -0.000303338 16 1 0.000150400 -0.000007010 -0.000228626 17 16 0.005402686 -0.000577868 -0.005516900 18 8 0.001105202 0.001602828 0.000013501 19 8 0.004165933 0.001571701 -0.006740364 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740364 RMS 0.001949833 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 = 0.006321043 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.81891 # 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 0.522040 -0.357932 1.758523 2 6 0 0.077072 0.826729 1.262000 3 6 0 -1.119832 0.905528 0.401017 4 6 0 -1.633068 -0.386741 -0.130484 5 6 0 -0.851844 -1.600539 0.196526 6 6 0 0.053753 -1.610261 1.206156 7 1 0 -1.368255 3.019834 0.586383 8 1 0 1.306148 -0.398295 2.517060 9 1 0 0.492443 1.774790 1.608815 10 6 0 -1.723188 2.084544 0.180592 11 6 0 -2.782620 -0.498169 -0.813759 12 1 0 -1.091485 -2.502710 -0.367715 13 1 0 0.522971 -2.529511 1.548952 14 1 0 -3.158147 -1.438690 -1.191236 15 1 0 -3.427710 0.336933 -1.044566 16 1 0 -2.619114 2.196464 -0.411887 17 16 0 1.388322 0.366286 -0.817558 18 8 0 2.722750 0.511962 -0.351185 19 8 0 0.685895 -0.795255 -1.265519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359395 0.000000 3 C 2.476873 1.476510 0.000000 4 C 2.865950 2.517161 1.488577 0.000000 5 C 2.423110 2.808870 2.528638 1.480052 0.000000 6 C 1.446626 2.437741 2.890458 2.475676 1.356301 7 H 4.044309 2.712035 2.136905 3.491242 4.665460 8 H 1.091711 2.141609 3.473180 3.955833 3.389277 9 H 2.138175 1.091619 2.194043 3.495021 3.898014 10 C 3.673773 2.447953 1.342648 2.492416 3.786731 11 C 4.190117 3.773853 2.492169 1.341921 2.442087 12 H 3.424094 3.886729 3.493972 2.197024 1.090737 13 H 2.181668 3.397869 3.976940 3.472819 2.140598 14 H 4.838687 4.649423 3.490753 2.134868 2.696500 15 H 4.892920 4.224173 2.781961 2.140090 3.453866 16 H 4.593742 3.456514 2.138965 2.779284 4.232096 17 S 2.812673 2.501189 2.840166 3.188717 3.148827 18 O 3.170285 3.114653 3.935244 4.453036 4.188123 19 O 3.059891 3.064287 2.988421 2.613959 2.269516 6 7 8 9 10 6 C 0.000000 7 H 4.883032 0.000000 8 H 2.180785 4.750111 0.000000 9 H 3.437026 2.461239 2.491852 0.000000 10 C 4.226213 1.079542 4.560751 2.654202 0.000000 11 C 3.655381 4.041926 5.274690 4.664895 2.963365 12 H 2.141286 5.611185 4.301062 4.971167 4.662894 13 H 1.087518 5.941254 2.468336 4.304826 5.311039 14 H 4.011637 5.122702 5.896085 5.611911 4.044032 15 H 4.580163 3.754904 5.969518 4.947268 2.731401 16 H 4.924777 1.799758 5.542490 3.734010 1.079926 17 S 3.127816 4.075669 3.422136 2.945126 3.691911 18 O 3.748692 4.889251 3.325983 3.226546 4.745753 19 O 2.678249 4.712110 3.853596 3.860616 4.023452 11 12 13 14 15 11 C 0.000000 12 H 2.660277 0.000000 13 H 4.542651 2.506152 0.000000 14 H 1.080782 2.466053 4.716901 0.000000 15 H 1.080188 3.738936 5.527269 1.801946 0.000000 16 H 2.729337 4.941440 6.004367 3.756632 2.124139 17 S 4.259583 3.818761 3.838599 4.905910 4.821468 18 O 5.616355 4.861781 4.207150 6.252654 6.191895 19 O 3.510405 2.623077 3.309900 3.898229 4.272285 16 17 18 19 16 H 0.000000 17 S 4.424213 0.000000 18 O 5.601495 1.421065 0.000000 19 O 4.538960 1.429423 2.587200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062834 0.9059119 0.8414076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8135100258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000200 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392260335957E-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=4.18D-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 0.000054324 -0.000011663 0.000563660 2 6 -0.002957232 -0.000133081 0.004011434 3 6 -0.001154389 -0.000521827 0.001627721 4 6 -0.001509815 -0.000559637 0.001843397 5 6 -0.004132554 -0.001328111 0.004459188 6 6 -0.000398862 -0.000321808 0.000597958 7 1 0.000014929 -0.000013979 -0.000079024 8 1 0.000108048 -0.000024534 -0.000086946 9 1 -0.000353432 -0.000003239 0.000419921 10 6 0.000265485 -0.000272513 -0.000770232 11 6 0.000027272 0.000676712 -0.000825961 12 1 -0.000594789 -0.000156144 0.000629422 13 1 0.000086550 0.000017364 -0.000047055 14 1 -0.000058589 0.000075665 -0.000050479 15 1 0.000198775 0.000098532 -0.000289754 16 1 0.000150416 -0.000010373 -0.000223386 17 16 0.005290994 -0.000561675 -0.005376982 18 8 0.001088818 0.001620624 0.000041342 19 8 0.003874050 0.001429686 -0.006444223 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444223 RMS 0.001861859 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 = 0.005505886 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.12212 # 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 0.522236 -0.357740 1.760664 2 6 0 0.066337 0.826006 1.276587 3 6 0 -1.124199 0.903460 0.407180 4 6 0 -1.638547 -0.388724 -0.123446 5 6 0 -0.866753 -1.605144 0.212874 6 6 0 0.052112 -1.611597 1.208297 7 1 0 -1.367354 3.019390 0.582574 8 1 0 1.311233 -0.399494 2.513942 9 1 0 0.477431 1.774650 1.626777 10 6 0 -1.722206 2.083648 0.177733 11 6 0 -2.782624 -0.495777 -0.816921 12 1 0 -1.117205 -2.510484 -0.341634 13 1 0 0.526851 -2.529525 1.547508 14 1 0 -3.160493 -1.435513 -1.193950 15 1 0 -3.420158 0.342311 -1.057528 16 1 0 -2.613243 2.196155 -0.422043 17 16 0 1.395597 0.365434 -0.825044 18 8 0 2.725811 0.516519 -0.351028 19 8 0 0.696515 -0.791251 -1.283140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357730 0.000000 3 C 2.476549 1.476227 0.000000 4 C 2.867022 2.518390 1.488575 0.000000 5 C 2.425069 2.812941 2.529254 1.479343 0.000000 6 C 1.448545 2.438601 2.889811 2.475336 1.354704 7 H 4.045177 2.710730 2.137065 3.491024 4.666219 8 H 1.091644 2.140715 3.473826 3.956909 3.390004 9 H 2.137059 1.091584 2.193538 3.495830 3.902430 10 C 3.674720 2.447045 1.342796 2.492053 3.786848 11 C 4.193459 3.774449 2.491316 1.342118 2.441666 12 H 3.426621 3.892503 3.495108 2.195739 1.090800 13 H 2.182225 3.397803 3.976393 3.473337 2.139594 14 H 4.842915 4.650855 3.490115 2.134963 2.696140 15 H 4.896402 4.223471 2.780591 2.140341 3.453459 16 H 4.595413 3.455835 2.139141 2.778631 4.231220 17 S 2.823407 2.529015 2.856084 3.204219 3.174694 18 O 3.174793 3.133324 3.942991 4.463057 4.210221 19 O 3.079455 3.092708 3.007361 2.638073 2.311771 6 7 8 9 10 6 C 0.000000 7 H 4.883898 0.000000 8 H 2.181579 4.753291 0.000000 9 H 3.438414 2.458245 2.491824 0.000000 10 C 4.226713 1.079551 4.563509 2.652095 0.000000 11 C 3.658181 4.039551 5.278597 4.664167 2.960955 12 H 2.139530 5.612151 4.302082 4.977939 4.662812 13 H 1.087673 5.942186 2.467040 4.305189 5.311865 14 H 4.015299 5.120307 5.900689 5.612142 4.041618 15 H 4.583490 3.751092 5.974256 4.944522 2.727851 16 H 4.925556 1.799780 5.546071 3.731969 1.079970 17 S 3.138165 4.081516 3.426523 2.973272 3.698447 18 O 3.756200 4.887737 3.323878 3.248049 4.745559 19 O 2.701015 4.718201 3.866417 3.885802 4.031054 11 12 13 14 15 11 C 0.000000 12 H 2.656795 0.000000 13 H 4.547448 2.504424 0.000000 14 H 1.080759 2.461103 4.723236 0.000000 15 H 1.080154 3.735577 5.532860 1.801858 0.000000 16 H 2.726008 4.939337 6.005945 3.752911 2.119362 17 S 4.266061 3.849514 3.842462 4.912988 4.821419 18 O 5.620023 4.891994 4.209305 6.258556 6.188896 19 O 3.522651 2.670538 3.326102 3.911462 4.275846 16 17 18 19 16 H 0.000000 17 S 4.425465 0.000000 18 O 5.597474 1.420207 0.000000 19 O 4.540988 1.427055 2.587883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983451 0.9000195 0.8385196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3513083738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000205 -0.000028 0.000113 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146852779346E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=3.42D-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 0.000014575 -0.000060549 0.000545897 2 6 -0.002725242 -0.000202357 0.003664086 3 6 -0.001196394 -0.000494831 0.001656891 4 6 -0.001540018 -0.000518716 0.001840492 5 6 -0.003757669 -0.001143592 0.004130453 6 6 -0.000417817 -0.000290355 0.000624265 7 1 0.000023136 -0.000012202 -0.000088347 8 1 0.000092827 -0.000021249 -0.000073798 9 1 -0.000335936 -0.000013394 0.000397338 10 6 0.000270702 -0.000269410 -0.000747726 11 6 0.000044203 0.000633224 -0.000803026 12 1 -0.000549331 -0.000128933 0.000601220 13 1 0.000062731 0.000010381 -0.000032758 14 1 -0.000046100 0.000073682 -0.000064432 15 1 0.000191483 0.000089069 -0.000269546 16 1 0.000146097 -0.000013057 -0.000210803 17 16 0.005091300 -0.000536521 -0.005152110 18 8 0.001043251 0.001596753 0.000058246 19 8 0.003588202 0.001302056 -0.006076342 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076342 RMS 0.001755172 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005156831 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.42533 # 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 0.522273 -0.357794 1.762876 2 6 0 0.055787 0.825046 1.290750 3 6 0 -1.128948 0.901355 0.413806 4 6 0 -1.644444 -0.390682 -0.115992 5 6 0 -0.881260 -1.609352 0.228981 6 6 0 0.050313 -1.612876 1.210750 7 1 0 -1.366034 3.019008 0.578186 8 1 0 1.315898 -0.400631 2.511119 9 1 0 0.462331 1.774165 1.644834 10 6 0 -1.721150 2.082729 0.174814 11 6 0 -2.782574 -0.493432 -0.820171 12 1 0 -1.142679 -2.517854 -0.315328 13 1 0 0.529855 -2.529720 1.546558 14 1 0 -3.162429 -1.432268 -1.197372 15 1 0 -3.412506 0.347557 -1.070394 16 1 0 -2.607248 2.195751 -0.432209 17 16 0 1.403051 0.364587 -0.832671 18 8 0 2.728927 0.521278 -0.350819 19 8 0 0.707028 -0.787369 -1.300861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356327 0.000000 3 C 2.476283 1.475957 0.000000 4 C 2.868082 2.519465 1.488550 0.000000 5 C 2.426754 2.816328 2.529656 1.478720 0.000000 6 C 1.450110 2.439240 2.889141 2.475118 1.353408 7 H 4.046231 2.709759 2.137214 3.490756 4.666762 8 H 1.091578 2.139969 3.474358 3.957959 3.390673 9 H 2.136066 1.091550 2.193033 3.496508 3.906157 10 C 3.675737 2.446341 1.342931 2.491628 3.786794 11 C 4.196730 3.775004 2.490503 1.342298 2.441514 12 H 3.428827 3.897536 3.496115 2.194622 1.090866 13 H 2.182684 3.397739 3.975806 3.473778 2.138769 14 H 4.847122 4.652218 3.489518 2.135079 2.696215 15 H 4.899738 4.222802 2.779241 2.140543 3.453270 16 H 4.597053 3.455311 2.139292 2.777880 4.230250 17 S 2.834514 2.556572 2.872777 3.220448 3.200252 18 O 3.179591 3.151619 3.951242 4.473611 4.231927 19 O 3.099218 3.120968 3.026992 2.662837 2.353451 6 7 8 9 10 6 C 0.000000 7 H 4.884724 0.000000 8 H 2.182247 4.756356 0.000000 9 H 3.439511 2.455665 2.491740 0.000000 10 C 4.227143 1.079554 4.566077 2.650238 0.000000 11 C 3.661017 4.037229 5.282383 4.663437 2.958583 12 H 2.138020 5.612940 4.303026 4.983946 4.662642 13 H 1.087809 5.943107 2.466021 4.305536 5.312568 14 H 4.019127 5.117959 5.905302 5.612329 4.039230 15 H 4.586724 3.747334 5.978698 4.941866 2.724344 16 H 4.926214 1.799795 5.549365 3.730169 1.080010 17 S 3.148941 4.087089 3.431340 3.001649 3.705087 18 O 3.764052 4.885736 3.322238 3.269528 4.745272 19 O 2.724138 4.724078 3.879624 3.911323 4.038703 11 12 13 14 15 11 C 0.000000 12 H 2.653753 0.000000 13 H 4.551929 2.502824 0.000000 14 H 1.080734 2.456805 4.729325 0.000000 15 H 1.080134 3.732670 5.537993 1.801788 0.000000 16 H 2.722674 4.937276 6.007246 3.749163 2.114602 17 S 4.272681 3.880316 3.847104 4.919888 4.821451 18 O 5.623751 4.922085 4.212428 6.264270 6.185885 19 O 3.534796 2.717953 3.342899 3.924195 4.279221 16 17 18 19 16 H 0.000000 17 S 4.426740 0.000000 18 O 5.593322 1.419395 0.000000 19 O 4.542905 1.425009 2.589056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904503 0.8940728 0.8355796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8888480753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000205 -0.000031 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247410860652E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 -0.000032588 -0.000094268 0.000522410 2 6 -0.002482988 -0.000247683 0.003311773 3 6 -0.001201320 -0.000457395 0.001635327 4 6 -0.001530057 -0.000474337 0.001793683 5 6 -0.003406017 -0.000984508 0.003798837 6 6 -0.000449869 -0.000264507 0.000641332 7 1 0.000030034 -0.000011143 -0.000092445 8 1 0.000078299 -0.000018698 -0.000063179 9 1 -0.000312124 -0.000021111 0.000367953 10 6 0.000271062 -0.000261238 -0.000698552 11 6 0.000060255 0.000571793 -0.000754635 12 1 -0.000500136 -0.000104129 0.000564001 13 1 0.000041752 0.000005141 -0.000020244 14 1 -0.000033955 0.000068828 -0.000072344 15 1 0.000181048 0.000077630 -0.000246036 16 1 0.000138702 -0.000014768 -0.000193410 17 16 0.004839041 -0.000498731 -0.004878347 18 8 0.000981800 0.001541666 0.000067025 19 8 0.003327060 0.001187458 -0.005683149 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683149 RMS 0.001640443 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 = 0.005107408 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.72856 # 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 0.522097 -0.358048 1.765157 2 6 0 0.045448 0.823889 1.304476 3 6 0 -1.134010 0.899244 0.420787 4 6 0 -1.650687 -0.392604 -0.108210 5 6 0 -0.895449 -1.613231 0.244881 6 6 0 0.048261 -1.614121 1.213516 7 1 0 -1.364307 3.018664 0.573381 8 1 0 1.320142 -0.401735 2.508540 9 1 0 0.447341 1.773373 1.662762 10 6 0 -1.720031 2.081795 0.171919 11 6 0 -2.782471 -0.491194 -0.823433 12 1 0 -1.167780 -2.524797 -0.288984 13 1 0 0.532003 -2.530071 1.546110 14 1 0 -3.163951 -1.429067 -1.201317 15 1 0 -3.404826 0.352571 -1.083055 16 1 0 -2.601208 2.195277 -0.442204 17 16 0 1.410662 0.363761 -0.840422 18 8 0 2.732079 0.526195 -0.350572 19 8 0 0.717546 -0.783571 -1.318704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355137 0.000000 3 C 2.476046 1.475705 0.000000 4 C 2.869092 2.520399 1.488511 0.000000 5 C 2.428201 2.819146 2.529899 1.478171 0.000000 6 C 1.451395 2.439709 2.888458 2.474973 1.352347 7 H 4.047349 2.709048 2.137349 3.490462 4.667140 8 H 1.091514 2.139339 3.474784 3.958951 3.391271 9 H 2.135188 1.091515 2.192550 3.497073 3.909291 10 C 3.676736 2.445799 1.343050 2.491171 3.786619 11 C 4.199845 3.775522 2.489744 1.342460 2.441540 12 H 3.430740 3.901889 3.496994 2.193655 1.090929 13 H 2.183063 3.397672 3.975192 3.474144 2.138085 14 H 4.851186 4.653499 3.488970 2.135206 2.696574 15 H 4.902859 4.222185 2.777949 2.140704 3.453226 16 H 4.598581 3.454907 2.139422 2.777079 4.229236 17 S 2.845980 2.583818 2.890112 3.237295 3.225605 18 O 3.184685 3.169510 3.959900 4.484593 4.253313 19 O 3.119210 3.149082 3.047286 2.688248 2.394763 6 7 8 9 10 6 C 0.000000 7 H 4.885470 0.000000 8 H 2.182807 4.759226 0.000000 9 H 3.440378 2.453481 2.491629 0.000000 10 C 4.227480 1.079553 4.568411 2.648630 0.000000 11 C 3.663765 4.035019 5.285970 4.662737 2.956311 12 H 2.136725 5.613577 4.303869 4.989207 4.662414 13 H 1.087928 5.943959 2.465208 4.305857 5.313132 14 H 4.022931 5.115719 5.909784 5.612486 4.036934 15 H 4.589764 3.743735 5.982797 4.939371 2.720977 16 H 4.926724 1.799806 5.552328 3.728611 1.080045 17 S 3.160193 4.092408 3.436529 3.030004 3.711835 18 O 3.772295 4.883285 3.321016 3.290744 4.744911 19 O 2.747708 4.729808 3.893163 3.937018 4.046488 11 12 13 14 15 11 C 0.000000 12 H 2.651114 0.000000 13 H 4.556039 2.501371 0.000000 14 H 1.080708 2.453095 4.735044 0.000000 15 H 1.080124 3.730170 5.542631 1.801732 0.000000 16 H 2.719433 4.935310 6.008271 3.745504 2.109991 17 S 4.279440 3.911037 3.852511 4.926618 4.821610 18 O 5.627517 4.951893 4.216456 6.269768 6.182903 19 O 3.546957 2.765257 3.360334 3.936555 4.282558 16 17 18 19 16 H 0.000000 17 S 4.428107 0.000000 18 O 5.589114 1.418620 0.000000 19 O 4.544879 1.423212 2.590581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826071 0.8880872 0.8325832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4266067300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340664460356E-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=7.20D-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 -0.000084193 -0.000116490 0.000497674 2 6 -0.002242607 -0.000273318 0.002968089 3 6 -0.001176606 -0.000414585 0.001574650 4 6 -0.001489428 -0.000429379 0.001714585 5 6 -0.003084074 -0.000849350 0.003476586 6 6 -0.000490819 -0.000243288 0.000653638 7 1 0.000035120 -0.000010786 -0.000091692 8 1 0.000064480 -0.000016753 -0.000054172 9 1 -0.000284850 -0.000026456 0.000335015 10 6 0.000265216 -0.000249529 -0.000629411 11 6 0.000071506 0.000499927 -0.000687358 12 1 -0.000451098 -0.000082531 0.000522352 13 1 0.000023154 0.000001164 -0.000008848 14 1 -0.000023431 0.000062004 -0.000074466 15 1 0.000168720 0.000065309 -0.000221374 16 1 0.000129166 -0.000015475 -0.000173225 17 16 0.004558878 -0.000448622 -0.004580810 18 8 0.000913459 0.001464293 0.000070360 19 8 0.003097408 0.001083867 -0.005291594 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291594 RMS 0.001524183 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 = 0.005225378 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.03178 # 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 0.521656 -0.358466 1.767516 2 6 0 0.035348 0.822574 1.317748 3 6 0 -1.139315 0.897149 0.428013 4 6 0 -1.657207 -0.394482 -0.100186 5 6 0 -0.909388 -1.616840 0.260598 6 6 0 0.045868 -1.615353 1.216612 7 1 0 -1.362212 3.018327 0.568342 8 1 0 1.323941 -0.402826 2.506188 9 1 0 0.432626 1.772312 1.680371 10 6 0 -1.718871 2.080855 0.169134 11 6 0 -2.782334 -0.489115 -0.826629 12 1 0 -1.192438 -2.531311 -0.262737 13 1 0 0.533279 -2.530566 1.546206 14 1 0 -3.165099 -1.426009 -1.205570 15 1 0 -3.397188 0.357269 -1.095425 16 1 0 -2.595203 2.194764 -0.451859 17 16 0 1.418414 0.362976 -0.848287 18 8 0 2.735257 0.531226 -0.350296 19 8 0 0.728177 -0.779832 -1.336704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354121 0.000000 3 C 2.475815 1.475473 0.000000 4 C 2.870026 2.521210 1.488461 0.000000 5 C 2.429443 2.821495 2.530027 1.477687 0.000000 6 C 1.452457 2.440046 2.887769 2.474863 1.351473 7 H 4.048421 2.708526 2.137469 3.490160 4.667391 8 H 1.091451 2.138801 3.475108 3.959861 3.391794 9 H 2.134417 1.091480 2.192101 3.497539 3.911919 10 C 3.677645 2.445377 1.343155 2.490709 3.786368 11 C 4.202739 3.776005 2.489050 1.342605 2.441671 12 H 3.432390 3.905628 3.497756 2.192823 1.090988 13 H 2.183376 3.397598 3.974563 3.474434 2.137515 14 H 4.855003 4.654687 3.488475 2.135336 2.697090 15 H 4.905716 4.221636 2.776747 2.140833 3.453268 16 H 4.599937 3.454593 2.139531 2.776276 4.228226 17 S 2.857810 2.610710 2.907964 3.254664 3.250840 18 O 3.190095 3.186968 3.968875 4.495912 4.274437 19 O 3.139487 3.177079 3.068227 2.714319 2.435893 6 7 8 9 10 6 C 0.000000 7 H 4.886096 0.000000 8 H 2.183277 4.761823 0.000000 9 H 3.441064 2.451654 2.491514 0.000000 10 C 4.227702 1.079549 4.570470 2.647258 0.000000 11 C 3.666330 4.032970 5.289293 4.662089 2.954192 12 H 2.135616 5.614090 4.304598 4.993763 4.662159 13 H 1.088034 5.944688 2.464546 4.306145 5.313540 14 H 4.026552 5.113638 5.914012 5.612623 4.034785 15 H 4.592536 3.740385 5.986520 4.937091 2.717832 16 H 4.927072 1.799815 5.554927 3.727280 1.080077 17 S 3.171983 4.097513 3.442075 3.058123 3.718711 18 O 3.780981 4.880453 3.320206 3.311497 4.744514 19 O 2.771834 4.735498 3.907031 3.962768 4.054519 11 12 13 14 15 11 C 0.000000 12 H 2.648831 0.000000 13 H 4.559732 2.500075 0.000000 14 H 1.080682 2.449901 4.740286 0.000000 15 H 1.080122 3.728027 5.546745 1.801688 0.000000 16 H 2.716373 4.933488 6.009027 3.742040 2.105646 17 S 4.286352 3.941613 3.858710 4.933224 4.821943 18 O 5.631323 4.981324 4.221374 6.275066 6.179997 19 O 3.559267 2.812445 3.378494 3.948713 4.286006 16 17 18 19 16 H 0.000000 17 S 4.429641 0.000000 18 O 5.584933 1.417878 0.000000 19 O 4.547089 1.421614 2.592343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748193 0.8820700 0.8295219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9645207021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426687870447E-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=7.18D-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 -0.000137369 -0.000130678 0.000474991 2 6 -0.002010892 -0.000283797 0.002640084 3 6 -0.001129535 -0.000370320 0.001485882 4 6 -0.001426508 -0.000385669 0.001613232 5 6 -0.002792050 -0.000734645 0.003169427 6 6 -0.000536402 -0.000225861 0.000664413 7 1 0.000038175 -0.000010964 -0.000086943 8 1 0.000051387 -0.000015304 -0.000046041 9 1 -0.000256067 -0.000029676 0.000300669 10 6 0.000252154 -0.000235563 -0.000546948 11 6 0.000075456 0.000424149 -0.000607389 12 1 -0.000404312 -0.000064221 0.000479220 13 1 0.000006562 -0.000001952 0.000001906 14 1 -0.000015214 0.000054065 -0.000071739 15 1 0.000155338 0.000052963 -0.000196807 16 1 0.000118148 -0.000015326 -0.000151758 17 16 0.004267877 -0.000388980 -0.004276671 18 8 0.000843848 0.001372124 0.000070444 19 8 0.002899403 0.000989655 -0.004915970 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915970 RMS 0.001410389 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 = 0.005419867 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.33501 # 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 0.520901 -0.359024 1.769971 2 6 0 0.025512 0.821131 1.330537 3 6 0 -1.144798 0.895087 0.435384 4 6 0 -1.663942 -0.396310 -0.091999 5 6 0 -0.923129 -1.620222 0.276143 6 6 0 0.043053 -1.616587 1.220068 7 1 0 -1.359814 3.017970 0.563255 8 1 0 1.327253 -0.403923 2.504079 9 1 0 0.418331 1.771021 1.697488 10 6 0 -1.717701 2.079913 0.166542 11 6 0 -2.782193 -0.487237 -0.829684 12 1 0 -1.216609 -2.537408 -0.236695 13 1 0 0.533641 -2.531198 1.546917 14 1 0 -3.165943 -1.423177 -1.209916 15 1 0 -3.389660 0.361592 -1.107426 16 1 0 -2.589315 2.194240 -0.461027 17 16 0 1.426294 0.362254 -0.856258 18 8 0 2.738455 0.536330 -0.349996 19 8 0 0.739023 -0.776136 -1.354901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353247 0.000000 3 C 2.475574 1.475261 0.000000 4 C 2.870865 2.521910 1.488405 0.000000 5 C 2.430508 2.823451 2.530074 1.477259 0.000000 6 C 1.453340 2.440283 2.887079 2.474759 1.350747 7 H 4.049363 2.708127 2.137572 3.489865 4.667542 8 H 1.091391 2.138338 3.475336 3.960673 3.392241 9 H 2.133744 1.091444 2.191697 3.497921 3.914111 10 C 3.678415 2.445037 1.343245 2.490264 3.786074 11 C 4.205362 3.776452 2.488429 1.342732 2.441849 12 H 3.433804 3.908820 3.498410 2.192110 1.091038 13 H 2.183634 3.397517 3.973926 3.474646 2.137036 14 H 4.858494 4.655771 3.488035 2.135462 2.697668 15 H 4.908277 4.221166 2.775659 2.140936 3.453350 16 H 4.601082 3.454338 2.139622 2.775508 4.227259 17 S 2.870028 2.637202 2.926220 3.272472 3.276024 18 O 3.195851 3.203960 3.978087 4.507492 4.295342 19 O 3.160125 3.204987 3.089804 2.741064 2.477002 6 7 8 9 10 6 C 0.000000 7 H 4.886569 0.000000 8 H 2.183668 4.764083 0.000000 9 H 3.441606 2.450136 2.491408 0.000000 10 C 4.227799 1.079544 4.572228 2.646099 0.000000 11 C 3.668641 4.031118 5.292302 4.661510 2.952265 12 H 2.134672 5.614504 4.305211 4.997665 4.661904 13 H 1.088127 5.945253 2.463996 4.306397 5.313785 14 H 4.029874 5.111753 5.917892 5.612745 4.032825 15 H 4.594991 3.737350 5.989845 4.935060 2.714971 16 H 4.927256 1.799821 5.557141 3.726155 1.080104 17 S 3.184384 4.102468 3.448000 3.085811 3.725745 18 O 3.790164 4.877333 3.319836 3.331610 4.744131 19 O 2.796641 4.741274 3.921261 3.988474 4.062917 11 12 13 14 15 11 C 0.000000 12 H 2.646864 0.000000 13 H 4.562977 2.498937 0.000000 14 H 1.080659 2.447156 4.744972 0.000000 15 H 1.080124 3.726194 5.550321 1.801653 0.000000 16 H 2.713564 4.931850 6.009531 3.738855 2.101662 17 S 4.293449 3.972007 3.865766 4.939785 4.822499 18 O 5.635188 5.010313 4.227198 6.280210 6.177218 19 O 3.571873 2.859539 3.397495 3.960864 4.289719 16 17 18 19 16 H 0.000000 17 S 4.431422 0.000000 18 O 5.580872 1.417170 0.000000 19 O 4.549723 1.420182 2.594249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4670890 0.8760228 0.8263845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5022066516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505742421177E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-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 -0.000189571 -0.000139665 0.000456414 2 6 -0.001791480 -0.000283110 0.002331363 3 6 -0.001066639 -0.000327393 0.001378764 4 6 -0.001348303 -0.000344321 0.001498047 5 6 -0.002527568 -0.000636719 0.002879594 6 6 -0.000582778 -0.000211578 0.000675545 7 1 0.000039210 -0.000011439 -0.000079260 8 1 0.000039084 -0.000014268 -0.000038310 9 1 -0.000227059 -0.000031070 0.000266306 10 6 0.000231477 -0.000220361 -0.000457238 11 6 0.000071070 0.000349639 -0.000520192 12 1 -0.000360750 -0.000048967 0.000436355 13 1 -0.000008253 -0.000004501 0.000012261 14 1 -0.000009524 0.000045756 -0.000065406 15 1 0.000141434 0.000041246 -0.000173046 16 1 0.000106094 -0.000014561 -0.000130121 17 16 0.003977664 -0.000323749 -0.003977399 18 8 0.000776219 0.001271334 0.000068917 19 8 0.002729675 0.000903724 -0.004562597 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562597 RMS 0.001301486 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 = 0.005630259 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.63824 # 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 0.519786 -0.359704 1.772553 2 6 0 0.015975 0.819589 1.342809 3 6 0 -1.150396 0.893072 0.442805 4 6 0 -1.670836 -0.398083 -0.083728 5 6 0 -0.936705 -1.623408 0.291513 6 6 0 0.039747 -1.617839 1.223925 7 1 0 -1.357196 3.017567 0.558292 8 1 0 1.330026 -0.405042 2.502252 9 1 0 0.404591 1.769539 1.713945 10 6 0 -1.716564 2.078970 0.164218 11 6 0 -2.782086 -0.485586 -0.832522 12 1 0 -1.240257 -2.543101 -0.210957 13 1 0 0.533033 -2.531966 1.548331 14 1 0 -3.166579 -1.420629 -1.214149 15 1 0 -3.382312 0.365501 -1.118982 16 1 0 -2.583639 2.193726 -0.469570 17 16 0 1.434296 0.361618 -0.864335 18 8 0 2.741673 0.541468 -0.349672 19 8 0 0.750181 -0.772472 -1.373336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352493 0.000000 3 C 2.475315 1.475069 0.000000 4 C 2.871598 2.522511 1.488347 0.000000 5 C 2.431418 2.825076 2.530064 1.476880 0.000000 6 C 1.454075 2.440442 2.886393 2.474642 1.350141 7 H 4.050117 2.707798 2.137658 3.489588 4.667615 8 H 1.091332 2.137935 3.475474 3.961378 3.392617 9 H 2.133162 1.091407 2.191341 3.498230 3.915926 10 C 3.679012 2.444751 1.343321 2.489851 3.785761 11 C 4.207686 3.776863 2.487885 1.342843 2.442033 12 H 3.435009 3.911520 3.498966 2.191503 1.091080 13 H 2.183844 3.397427 3.973287 3.474782 2.136633 14 H 4.861609 4.656743 3.487650 2.135579 2.698236 15 H 4.910525 4.220777 2.774699 2.141018 3.453440 16 H 4.601996 3.454122 2.139699 2.774808 4.226364 17 S 2.882674 2.663242 2.944774 3.290645 3.301205 18 O 3.201989 3.220447 3.987462 4.519261 4.316048 19 O 3.181207 3.232826 3.112009 2.768498 2.518213 6 7 8 9 10 6 C 0.000000 7 H 4.886871 0.000000 8 H 2.183991 4.765963 0.000000 9 H 3.442029 2.448878 2.491318 0.000000 10 C 4.227766 1.079539 4.573668 2.645128 0.000000 11 C 3.670655 4.029486 5.294967 4.661008 2.950555 12 H 2.133871 5.614841 4.305712 5.000963 4.661669 13 H 1.088209 5.945625 2.463528 4.306608 5.313867 14 H 4.032818 5.110087 5.921361 5.612857 4.031083 15 H 4.597100 3.734675 5.992763 4.933298 2.712433 16 H 4.927282 1.799827 5.558966 3.725210 1.080127 17 S 3.197474 4.107355 3.454352 3.112886 3.732980 18 O 3.799897 4.874033 3.319955 3.350914 4.743825 19 O 2.822255 4.747275 3.935913 4.014045 4.071809 11 12 13 14 15 11 C 0.000000 12 H 2.645174 0.000000 13 H 4.565758 2.497955 0.000000 14 H 1.080638 2.444801 4.749052 0.000000 15 H 1.080129 3.724630 5.553359 1.801625 0.000000 16 H 2.711057 4.930424 6.009803 3.736011 2.098100 17 S 4.300773 4.002190 3.873765 4.946396 4.823337 18 O 5.639140 5.038807 4.233970 6.285268 6.174625 19 O 3.584927 2.906561 3.417471 3.973218 4.293854 16 17 18 19 16 H 0.000000 17 S 4.433539 0.000000 18 O 5.577032 1.416495 0.000000 19 O 4.552964 1.418892 2.596221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594190 0.8699436 0.8231583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0391466781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000209 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578200319603E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.000238718 -0.000145556 0.000442842 2 6 -0.001586224 -0.000274482 0.002043814 3 6 -0.000993498 -0.000287588 0.001261465 4 6 -0.001260421 -0.000305972 0.001375902 5 6 -0.002287560 -0.000552379 0.002607538 6 6 -0.000626673 -0.000199899 0.000687690 7 1 0.000038391 -0.000011998 -0.000069726 8 1 0.000027681 -0.000013583 -0.000030728 9 1 -0.000198677 -0.000030938 0.000232852 10 6 0.000203480 -0.000204670 -0.000365492 11 6 0.000058530 0.000280159 -0.000430433 12 1 -0.000320760 -0.000036445 0.000394725 13 1 -0.000021392 -0.000006665 0.000022264 14 1 -0.000006236 0.000037652 -0.000056734 15 1 0.000127348 0.000030626 -0.000150467 16 1 0.000093352 -0.000013424 -0.000109105 17 16 0.003695979 -0.000257008 -0.003690374 18 8 0.000712240 0.001166887 0.000066908 19 8 0.002583159 0.000825283 -0.004232941 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232941 RMS 0.001198872 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 = 0.005814311 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.94146 # 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 0.518270 -0.360496 1.775298 2 6 0 0.006769 0.817972 1.354521 3 6 0 -1.156054 0.891114 0.450193 4 6 0 -1.677836 -0.399797 -0.075441 5 6 0 -0.950129 -1.626420 0.306691 6 6 0 0.035888 -1.619123 1.228226 7 1 0 -1.354458 3.017098 0.553607 8 1 0 1.332206 -0.406200 2.500764 9 1 0 0.391533 1.767904 1.729584 10 6 0 -1.715514 2.078026 0.162229 11 6 0 -2.782063 -0.484179 -0.835075 12 1 0 -1.263345 -2.548401 -0.185622 13 1 0 0.531394 -2.532876 1.550544 14 1 0 -3.167119 -1.418402 -1.218087 15 1 0 -3.375220 0.368974 -1.130012 16 1 0 -2.578276 2.193232 -0.477367 17 16 0 1.442416 0.361084 -0.872517 18 8 0 2.744912 0.546607 -0.349324 19 8 0 0.761733 -0.768837 -1.392037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351840 0.000000 3 C 2.475033 1.474896 0.000000 4 C 2.872222 2.523024 1.488287 0.000000 5 C 2.432193 2.826420 2.530014 1.476545 0.000000 6 C 1.454690 2.440539 2.885715 2.474501 1.349633 7 H 4.050652 2.707501 2.137725 3.489334 4.667624 8 H 1.091276 2.137582 3.475530 3.961973 3.392926 9 H 2.132660 1.091369 2.191034 3.498476 3.917412 10 C 3.679425 2.444495 1.343384 2.489481 3.785446 11 C 4.209696 3.777236 2.487418 1.342937 2.442197 12 H 3.436028 3.913783 3.499433 2.190991 1.091112 13 H 2.184015 3.397328 3.972651 3.474846 2.136292 14 H 4.864319 4.657600 3.487320 2.135686 2.698752 15 H 4.912455 4.220468 2.773873 2.141084 3.453517 16 H 4.602675 3.453927 2.139765 2.774192 4.225560 17 S 2.895798 2.688777 2.963535 3.309115 3.326405 18 O 3.208549 3.236379 3.996930 4.531158 4.336557 19 O 3.202815 3.260600 3.134829 2.796625 2.559608 6 7 8 9 10 6 C 0.000000 7 H 4.886995 0.000000 8 H 2.184256 4.767448 0.000000 9 H 3.442353 2.447834 2.491248 0.000000 10 C 4.227608 1.079534 4.574792 2.644318 0.000000 11 C 3.672351 4.028081 5.297274 4.660586 2.949074 12 H 2.133197 5.615117 4.306110 5.003711 4.661468 13 H 1.088283 5.945800 2.463121 4.306776 5.313796 14 H 4.035342 5.108649 5.924384 5.612959 4.029571 15 H 4.598856 3.732374 5.995273 4.931807 2.710235 16 H 4.927165 1.799831 5.560412 3.724419 1.080146 17 S 3.211333 4.112267 3.461199 3.139176 3.740469 18 O 3.810231 4.870672 3.320630 3.369246 4.743662 19 O 2.848792 4.753640 3.951056 4.039383 4.081314 11 12 13 14 15 11 C 0.000000 12 H 2.643730 0.000000 13 H 4.568078 2.497119 0.000000 14 H 1.080619 2.442793 4.752512 0.000000 15 H 1.080135 3.723300 5.555875 1.801603 0.000000 16 H 2.708877 4.929223 6.009873 3.733538 2.094991 17 S 4.308375 4.032129 3.882807 4.953160 4.824519 18 O 5.643219 5.066754 4.241742 6.290319 6.172280 19 O 3.598572 2.953510 3.438557 3.985983 4.298563 16 17 18 19 16 H 0.000000 17 S 4.436088 0.000000 18 O 5.573518 1.415855 0.000000 19 O 4.556987 1.417728 2.598200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518139 0.8638290 0.8198298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5748409071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644495498381E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-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=6.75D-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 -0.000283169 -0.000149710 0.000434198 2 6 -0.001396068 -0.000260433 0.001778508 3 6 -0.000914679 -0.000251865 0.001140547 4 6 -0.001167281 -0.000270886 0.001252160 5 6 -0.002069044 -0.000479125 0.002352944 6 6 -0.000665433 -0.000190332 0.000700468 7 1 0.000035996 -0.000012462 -0.000059288 8 1 0.000017280 -0.000013192 -0.000023223 9 1 -0.000171506 -0.000029588 0.000200957 10 6 0.000169128 -0.000188987 -0.000275911 11 6 0.000038939 0.000218103 -0.000341939 12 1 -0.000284374 -0.000026363 0.000354838 13 1 -0.000032882 -0.000008537 0.000031801 14 1 -0.000005018 0.000030167 -0.000046838 15 1 0.000113323 0.000021391 -0.000129291 16 1 0.000080230 -0.000012124 -0.000089280 17 16 0.003427771 -0.000192367 -0.003420074 18 8 0.000652544 0.001062637 0.000065092 19 8 0.002454242 0.000753674 -0.003925669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925669 RMS 0.001103247 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 = 0.005941804 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.24467 # 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 0.516320 -0.361395 1.778245 2 6 0 -0.002067 0.816299 1.365630 3 6 0 -1.161720 0.889218 0.457473 4 6 0 -1.684893 -0.401450 -0.067205 5 6 0 -0.963399 -1.629273 0.321647 6 6 0 0.031430 -1.620452 1.233017 7 1 0 -1.351707 3.016552 0.549326 8 1 0 1.333740 -0.407414 2.499682 9 1 0 0.379274 1.766155 1.744254 10 6 0 -1.714609 2.077080 0.160634 11 6 0 -2.782173 -0.483018 -0.837283 12 1 0 -1.285826 -2.553319 -0.160800 13 1 0 0.528670 -2.533933 1.553652 14 1 0 -3.167674 -1.416512 -1.221577 15 1 0 -3.368462 0.372009 -1.140433 16 1 0 -2.573333 2.192761 -0.484311 17 16 0 1.450651 0.360668 -0.880809 18 8 0 2.748173 0.551714 -0.348947 19 8 0 0.773741 -0.765228 -1.411020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351274 0.000000 3 C 2.474731 1.474741 0.000000 4 C 2.872740 2.523457 1.488228 0.000000 5 C 2.432851 2.827523 2.529936 1.476249 0.000000 6 C 1.455204 2.440587 2.885051 2.474330 1.349206 7 H 4.050962 2.707211 2.137775 3.489106 4.667581 8 H 1.091221 2.137271 3.475513 3.962461 3.393173 9 H 2.132230 1.091330 2.190772 3.498668 3.918611 10 C 3.679657 2.444255 1.343435 2.489158 3.785142 11 C 4.211394 3.777571 2.487025 1.343017 2.442326 12 H 3.436882 3.915655 3.499818 2.190561 1.091135 13 H 2.184151 3.397218 3.972026 3.474842 2.136005 14 H 4.866623 4.658343 3.487041 2.135782 2.699192 15 H 4.914072 4.220233 2.773179 2.141135 3.453569 16 H 4.603133 3.453743 2.139821 2.773668 4.224855 17 S 2.909454 2.713757 2.982423 3.327824 3.351627 18 O 3.215569 3.251707 4.006430 4.543124 4.356853 19 O 3.225021 3.288296 3.158237 2.825430 2.601224 6 7 8 9 10 6 C 0.000000 7 H 4.886953 0.000000 8 H 2.184471 4.768548 0.000000 9 H 3.442596 2.446965 2.491200 0.000000 10 C 4.227340 1.079530 4.575619 2.643647 0.000000 11 C 3.673726 4.026898 5.299226 4.660242 2.947819 12 H 2.132634 5.615343 4.306414 5.005960 4.661306 13 H 1.088348 5.945786 2.462762 4.306902 5.313590 14 H 4.037436 5.107435 5.926954 5.613053 4.028287 15 H 4.600265 3.730442 5.997386 4.930577 2.708371 16 H 4.926926 1.799835 5.561506 3.723759 1.080159 17 S 3.226033 4.117307 3.468622 3.164522 3.748273 18 O 3.821205 4.867375 3.321932 3.386449 4.743716 19 O 2.876345 4.760498 3.966764 4.064388 4.091540 11 12 13 14 15 11 C 0.000000 12 H 2.642505 0.000000 13 H 4.569957 2.496421 0.000000 14 H 1.080604 2.441093 4.755364 0.000000 15 H 1.080142 3.722177 5.557898 1.801585 0.000000 16 H 2.707027 4.928247 6.009772 3.731442 2.092335 17 S 4.316307 4.061778 3.892989 4.960184 4.826115 18 O 5.647466 5.094093 4.250564 6.295447 6.170249 19 O 3.612941 3.000356 3.460875 3.999352 4.303995 16 17 18 19 16 H 0.000000 17 S 4.439170 0.000000 18 O 5.570439 1.415252 0.000000 19 O 4.561951 1.416676 2.600138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442812 0.8576763 0.8163862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1089246914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705090121482E-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 -0.000321750 -0.000152882 0.000429681 2 6 -0.001221515 -0.000242916 0.001536136 3 6 -0.000833841 -0.000220575 0.001021022 4 6 -0.001072275 -0.000239113 0.001130811 5 6 -0.001869484 -0.000415116 0.002115289 6 6 -0.000696999 -0.000182345 0.000712740 7 1 0.000032360 -0.000012719 -0.000048704 8 1 0.000007980 -0.000013038 -0.000015842 9 1 -0.000145989 -0.000027333 0.000171105 10 6 0.000129955 -0.000173600 -0.000191666 11 6 0.000013973 0.000164697 -0.000257733 12 1 -0.000251474 -0.000018398 0.000316989 13 1 -0.000042710 -0.000010137 0.000040668 14 1 -0.000005426 0.000023556 -0.000036619 15 1 0.000099549 0.000013681 -0.000109665 16 1 0.000067051 -0.000010807 -0.000071031 17 16 0.003175953 -0.000132626 -0.003168926 18 8 0.000597152 0.000961441 0.000063776 19 8 0.002337488 0.000688228 -0.003638032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638032 RMS 0.001014817 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 = 0.005995022 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.54788 # 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 0.513912 -0.362400 1.781437 2 6 0 -0.010499 0.814590 1.376098 3 6 0 -1.167347 0.887390 0.464584 4 6 0 -1.691963 -0.403038 -0.059078 5 6 0 -0.976502 -1.631977 0.336341 6 6 0 0.026340 -1.621837 1.238335 7 1 0 -1.349057 3.015921 0.545553 8 1 0 1.334583 -0.408697 2.499074 9 1 0 0.367918 1.764328 1.757822 10 6 0 -1.713911 2.076130 0.159478 11 6 0 -2.782468 -0.482096 -0.839093 12 1 0 -1.307650 -2.557865 -0.136605 13 1 0 0.524819 -2.535145 1.557736 14 1 0 -3.168357 -1.414956 -1.224500 15 1 0 -3.362118 0.374620 -1.150161 16 1 0 -2.568917 2.192308 -0.490315 17 16 0 1.459002 0.360379 -0.889218 18 8 0 2.751455 0.556764 -0.348536 19 8 0 0.786249 -0.761647 -1.430277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350782 0.000000 3 C 2.474411 1.474603 0.000000 4 C 2.873157 2.523821 1.488170 0.000000 5 C 2.433405 2.828418 2.529838 1.475985 0.000000 6 C 1.455633 2.440597 2.884406 2.474130 1.348847 7 H 4.051064 2.706918 2.137807 3.488904 4.667497 8 H 1.091168 2.136996 3.475434 3.962847 3.393367 9 H 2.131864 1.091291 2.190553 3.498816 3.919562 10 C 3.679725 2.444025 1.343475 2.488880 3.784853 11 C 4.212793 3.777867 2.486701 1.343084 2.442414 12 H 3.437592 3.917183 3.500128 2.190202 1.091148 13 H 2.184258 3.397099 3.971417 3.474779 2.135762 14 H 4.868536 4.658976 3.486810 2.135867 2.699547 15 H 4.915392 4.220060 2.772608 2.141175 3.453590 16 H 4.603393 3.453565 2.139870 2.773236 4.224252 17 S 2.923696 2.738138 3.001371 3.346718 3.376856 18 O 3.223080 3.266379 4.015904 4.555105 4.376907 19 O 3.247872 3.315882 3.182194 2.854877 2.643049 6 7 8 9 10 6 C 0.000000 7 H 4.886764 0.000000 8 H 2.184644 4.769296 0.000000 9 H 3.442769 2.446239 2.491171 0.000000 10 C 4.226981 1.079528 4.576176 2.643092 0.000000 11 C 3.674796 4.025921 5.300836 4.659970 2.946774 12 H 2.132167 5.615527 4.306637 5.007767 4.661182 13 H 1.088407 5.945609 2.462441 4.306985 5.313275 14 H 4.039115 5.106429 5.929084 5.613140 4.027219 15 H 4.601348 3.728851 5.999125 4.929587 2.706821 16 H 4.926590 1.799839 5.562283 3.723210 1.080169 17 S 3.241632 4.122580 3.476705 3.188787 3.756453 18 O 3.832847 4.864263 3.323932 3.402383 4.744054 19 O 2.904975 4.767962 3.983095 4.088953 4.102573 11 12 13 14 15 11 C 0.000000 12 H 2.641476 0.000000 13 H 4.571427 2.495846 0.000000 14 H 1.080591 2.439670 4.757648 0.000000 15 H 1.080148 3.721237 5.559471 1.801569 0.000000 16 H 2.705491 4.927479 6.009536 3.729706 2.090108 17 S 4.324621 4.091080 3.904400 4.967563 4.828198 18 O 5.651919 5.120758 4.260480 6.300728 6.168595 19 O 3.628139 3.047031 3.484518 4.013486 4.310281 16 17 18 19 16 H 0.000000 17 S 4.442884 0.000000 18 O 5.567897 1.414687 0.000000 19 O 4.567989 1.415728 2.602001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368310 0.8514851 0.8128160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6412493260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760450611153E-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 -0.000353710 -0.000155300 0.000428036 2 6 -0.001062855 -0.000223487 0.001317172 3 6 -0.000753850 -0.000193616 0.000906538 4 6 -0.000977998 -0.000210544 0.001014688 5 6 -0.001686836 -0.000358985 0.001894134 6 6 -0.000719904 -0.000175388 0.000722914 7 1 0.000027848 -0.000012713 -0.000038527 8 1 -0.000000162 -0.000013050 -0.000008708 9 1 -0.000122475 -0.000024501 0.000143665 10 6 0.000087886 -0.000158657 -0.000114955 11 6 -0.000014404 0.000120239 -0.000180108 12 1 -0.000221878 -0.000012300 0.000281357 13 1 -0.000050855 -0.000011434 0.000048608 14 1 -0.000006985 0.000017937 -0.000026746 15 1 0.000086200 0.000007516 -0.000091704 16 1 0.000054156 -0.000009557 -0.000054602 17 16 0.002941964 -0.000079643 -0.002937918 18 8 0.000545753 0.000865284 0.000062986 19 8 0.002228104 0.000628200 -0.003366832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366832 RMS 0.000933447 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 = 0.005963345 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.85108 # 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 0.511031 -0.363509 1.784909 2 6 0 -0.018500 0.812859 1.385896 3 6 0 -1.172897 0.885632 0.471476 4 6 0 -1.699004 -0.404561 -0.051110 5 6 0 -0.989412 -1.634539 0.350726 6 6 0 0.020606 -1.623285 1.244207 7 1 0 -1.346617 3.015208 0.542361 8 1 0 1.334700 -0.410065 2.499007 9 1 0 0.357546 1.762460 1.770186 10 6 0 -1.713479 2.075173 0.158794 11 6 0 -2.782996 -0.481397 -0.840465 12 1 0 -1.328762 -2.562047 -0.113156 13 1 0 0.519822 -2.536515 1.562857 14 1 0 -3.169269 -1.413715 -1.226770 15 1 0 -3.356262 0.376831 -1.159119 16 1 0 -2.565127 2.191862 -0.495315 17 16 0 1.467470 0.360222 -0.897752 18 8 0 2.754757 0.561735 -0.348085 19 8 0 0.799278 -0.758101 -1.449781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350354 0.000000 3 C 2.474080 1.474480 0.000000 4 C 2.873483 2.524122 1.488113 0.000000 5 C 2.433871 2.829135 2.529725 1.475751 0.000000 6 C 1.455992 2.440575 2.883787 2.473903 1.348544 7 H 4.050988 2.706619 2.137826 3.488725 4.667383 8 H 1.091116 2.136752 3.475306 3.963141 3.393515 9 H 2.131553 1.091252 2.190372 3.498928 3.920302 10 C 3.679655 2.443802 1.343506 2.488644 3.784584 11 C 4.213917 3.778124 2.486439 1.343139 2.442461 12 H 3.438177 3.918410 3.500368 2.189904 1.091154 13 H 2.184340 3.396972 3.970831 3.474667 2.135558 14 H 4.870087 4.659506 3.486622 2.135941 2.699821 15 H 4.916438 4.219938 2.772148 2.141206 3.453581 16 H 4.603486 3.453391 2.139912 2.772886 4.223743 17 S 2.938576 2.761890 3.020327 3.365747 3.402064 18 O 3.231106 3.280352 4.025302 4.567046 4.396676 19 O 3.271392 3.343313 3.206643 2.884906 2.685029 6 7 8 9 10 6 C 0.000000 7 H 4.886461 0.000000 8 H 2.184781 4.769740 0.000000 9 H 3.442884 2.445629 2.491159 0.000000 10 C 4.226555 1.079526 4.576505 2.642635 0.000000 11 C 3.675588 4.025126 5.302130 4.659764 2.945919 12 H 2.131784 5.615674 4.306791 5.009189 4.661092 13 H 1.088459 5.945304 2.462152 4.307030 5.312880 14 H 4.040414 5.105609 5.930806 5.613221 4.026344 15 H 4.602139 3.727565 6.000518 4.928810 2.705549 16 H 4.926184 1.799843 5.562790 3.722753 1.080175 17 S 3.258174 4.128191 3.485532 3.211868 3.765074 18 O 3.845164 4.861450 3.326693 3.416933 4.744740 19 O 2.934696 4.776124 4.000091 4.112972 4.114475 11 12 13 14 15 11 C 0.000000 12 H 2.640621 0.000000 13 H 4.572535 2.495383 0.000000 14 H 1.080580 2.438497 4.759421 0.000000 15 H 1.080153 3.720457 5.560645 1.801554 0.000000 16 H 2.704239 4.926895 6.009204 3.728297 2.088269 17 S 4.333367 4.119971 3.917106 4.975384 4.830837 18 O 5.656613 5.146682 4.271509 6.306233 6.167376 19 O 3.644244 3.093434 3.509535 4.028514 4.317530 16 17 18 19 16 H 0.000000 17 S 4.447325 0.000000 18 O 5.565982 1.414160 0.000000 19 O 4.575205 1.414873 2.603767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294760 0.8452577 0.8091096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1719178536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.811030129364E-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=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-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 -0.000378672 -0.000156832 0.000427791 2 6 -0.000920234 -0.000203397 0.001121859 3 6 -0.000676895 -0.000170609 0.000799613 4 6 -0.000886478 -0.000184987 0.000905639 5 6 -0.001519483 -0.000309758 0.001689247 6 6 -0.000733267 -0.000168910 0.000729212 7 1 0.000022823 -0.000012433 -0.000029110 8 1 -0.000007124 -0.000013150 -0.000001974 9 1 -0.000101243 -0.000021418 0.000118904 10 6 0.000045025 -0.000144242 -0.000047137 11 6 -0.000044167 0.000084380 -0.000110669 12 1 -0.000195383 -0.000007802 0.000248100 13 1 -0.000057324 -0.000012378 0.000055366 14 1 -0.000009246 0.000013327 -0.000017665 15 1 0.000073455 0.000002798 -0.000075500 16 1 0.000041891 -0.000008413 -0.000040130 17 16 0.002726229 -0.000034316 -0.002727015 18 8 0.000497907 0.000775390 0.000062575 19 8 0.002122187 0.000572750 -0.003109106 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109106 RMS 0.000858771 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 = 0.005850686 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.15428 # 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 0.507672 -0.364720 1.788692 2 6 0 -0.026052 0.811122 1.395010 3 6 0 -1.178339 0.883944 0.478113 4 6 0 -1.705981 -0.406016 -0.043344 5 6 0 -1.002101 -1.636963 0.364753 6 6 0 0.014233 -1.624801 1.250642 7 1 0 -1.344486 3.014417 0.539801 8 1 0 1.334070 -0.411527 2.499535 9 1 0 0.348208 1.760581 1.781277 10 6 0 -1.713365 2.074209 0.158601 11 6 0 -2.783797 -0.480900 -0.841373 12 1 0 -1.349111 -2.565879 -0.090566 13 1 0 0.513689 -2.538042 1.569044 14 1 0 -3.170492 -1.412760 -1.228334 15 1 0 -3.350962 0.378677 -1.167244 16 1 0 -2.562041 2.191413 -0.499271 17 16 0 1.476059 0.360197 -0.906422 18 8 0 2.758074 0.566608 -0.347587 19 8 0 0.812823 -0.754600 -1.469478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349982 0.000000 3 C 2.473745 1.474370 0.000000 4 C 2.873730 2.524370 1.488059 0.000000 5 C 2.434260 2.829703 2.529602 1.475541 0.000000 6 C 1.456291 2.440529 2.883198 2.473655 1.348288 7 H 4.050776 2.706319 2.137832 3.488567 4.667249 8 H 1.091065 2.136534 3.475139 3.963354 3.393624 9 H 2.131288 1.091214 2.190223 3.499011 3.920865 10 C 3.679481 2.443588 1.343530 2.488444 3.784336 11 C 4.214796 3.778344 2.486230 1.343185 2.442471 12 H 3.438655 3.919381 3.500548 2.189656 1.091153 13 H 2.184402 3.396838 3.970275 3.474517 2.135387 14 H 4.871316 4.659944 3.486471 2.136007 2.700021 15 H 4.917241 4.219855 2.771784 2.141228 3.453544 16 H 4.603448 3.453222 2.139950 2.772606 4.223318 17 S 2.954137 2.785006 3.039256 3.384873 3.427217 18 O 3.239656 3.293598 4.034579 4.578902 4.416115 19 O 3.295572 3.370531 3.231511 2.915431 2.727071 6 7 8 9 10 6 C 0.000000 7 H 4.886078 0.000000 8 H 2.184889 4.769939 0.000000 9 H 3.442953 2.445114 2.491159 0.000000 10 C 4.226088 1.079526 4.576649 2.642258 0.000000 11 C 3.676140 4.024487 5.303142 4.659613 2.945226 12 H 2.131471 5.615789 4.306891 5.010284 4.661028 13 H 1.088507 5.944910 2.461891 4.307040 5.312437 14 H 4.041380 5.104948 5.932163 5.613297 4.025638 15 H 4.602676 3.726537 6.001601 4.928215 2.704518 16 H 4.925735 1.799847 5.563077 3.722374 1.080178 17 S 3.275680 4.134237 3.495178 3.233706 3.774194 18 O 3.858144 4.859035 3.330262 3.430028 4.745825 19 O 2.965476 4.785046 4.017768 4.136352 4.127279 11 12 13 14 15 11 C 0.000000 12 H 2.639919 0.000000 13 H 4.573331 2.495015 0.000000 14 H 1.080572 2.437546 4.760753 0.000000 15 H 1.080157 3.719819 5.561479 1.801540 0.000000 16 H 2.703232 4.926466 6.008809 3.727171 2.086767 17 S 4.342586 4.148388 3.931143 4.983718 4.834098 18 O 5.661575 5.171798 4.283643 6.312013 6.166642 19 O 3.661298 3.139440 3.535924 4.044518 4.325826 16 17 18 19 16 H 0.000000 17 S 4.452570 0.000000 18 O 5.564767 1.413671 0.000000 19 O 4.583667 1.414102 2.605423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222299 0.8390000 0.8052601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7012778479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857256209747E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=5.97D-08 Max=5.74D-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 -0.000396624 -0.000157158 0.000427501 2 6 -0.000793642 -0.000183641 0.000950151 3 6 -0.000604607 -0.000151023 0.000701823 4 6 -0.000799256 -0.000162225 0.000804841 5 6 -0.001366203 -0.000266658 0.001500517 6 6 -0.000736801 -0.000162404 0.000730048 7 1 0.000017619 -0.000011910 -0.000020671 8 1 -0.000012920 -0.000013261 0.000004197 9 1 -0.000082501 -0.000018385 0.000097004 10 6 0.000003431 -0.000130420 0.000011135 11 6 -0.000073407 0.000056313 -0.000050421 12 1 -0.000171764 -0.000004640 0.000217356 13 1 -0.000062134 -0.000012916 0.000060709 14 1 -0.000011805 0.000009674 -0.000009672 15 1 0.000061485 -0.000000607 -0.000061107 16 1 0.000030588 -0.000007386 -0.000027648 17 16 0.002528441 0.000003279 -0.002535444 18 8 0.000453156 0.000692391 0.000062256 19 8 0.002016943 0.000520976 -0.002862575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862575 RMS 0.000790296 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 = 0.005669836 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.45747 # 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 0.503841 -0.366032 1.792809 2 6 0 -0.033152 0.809387 1.403443 3 6 0 -1.183653 0.882328 0.484474 4 6 0 -1.712863 -0.407402 -0.035814 5 6 0 -1.014539 -1.639255 0.378375 6 6 0 0.007244 -1.626384 1.257631 7 1 0 -1.342747 3.013558 0.537904 8 1 0 1.332688 -0.413092 2.500701 9 1 0 0.339918 1.758717 1.791076 10 6 0 -1.713611 2.073239 0.158909 11 6 0 -2.784902 -0.480577 -0.841806 12 1 0 -1.368655 -2.569373 -0.068931 13 1 0 0.506459 -2.539719 1.576287 14 1 0 -3.172092 -1.412055 -1.229171 15 1 0 -3.346271 0.380197 -1.174492 16 1 0 -2.559718 2.190953 -0.502175 17 16 0 1.484774 0.360302 -0.915245 18 8 0 2.761400 0.571370 -0.347039 19 8 0 0.826861 -0.751156 -1.489296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349658 0.000000 3 C 2.473414 1.474272 0.000000 4 C 2.873908 2.524573 1.488007 0.000000 5 C 2.434584 2.830147 2.529473 1.475354 0.000000 6 C 1.456541 2.440466 2.882645 2.473395 1.348072 7 H 4.050469 2.706024 2.137828 3.488424 4.667101 8 H 1.091015 2.136340 3.474947 3.963499 3.393703 9 H 2.131063 1.091177 2.190100 3.499073 3.921287 10 C 3.679234 2.443385 1.343547 2.488272 3.784108 11 C 4.215465 3.778529 2.486066 1.343222 2.442449 12 H 3.439045 3.920137 3.500674 2.189451 1.091146 13 H 2.184446 3.396700 3.969753 3.474340 2.135244 14 H 4.872270 4.660302 3.486353 2.136066 2.700159 15 H 4.917834 4.219800 2.771501 2.141243 3.453485 16 H 4.603315 3.453062 2.139984 2.772382 4.222965 17 S 2.970412 2.807507 3.058141 3.404065 3.452282 18 O 3.248730 3.306110 4.043705 4.590631 4.435178 19 O 3.320373 3.397478 3.256716 2.946350 2.769056 6 7 8 9 10 6 C 0.000000 7 H 4.885647 0.000000 8 H 2.184972 4.769953 0.000000 9 H 3.442985 2.444674 2.491166 0.000000 10 C 4.225606 1.079526 4.576655 2.641946 0.000000 11 C 3.676491 4.023977 5.303909 4.659507 2.944668 12 H 2.131219 5.615874 4.306949 5.011109 4.660982 13 H 1.088549 5.944467 2.461654 4.307020 5.311973 14 H 4.042066 5.104420 5.933205 5.613368 4.025072 15 H 4.603005 3.725721 6.002417 4.927769 2.703688 16 H 4.925268 1.799850 5.563195 3.722058 1.080178 17 S 3.294147 4.140807 3.505704 3.254295 3.783864 18 O 3.871752 4.857101 3.334667 3.441643 4.747348 19 O 2.997232 4.794768 4.036115 4.159016 4.140988 11 12 13 14 15 11 C 0.000000 12 H 2.639348 0.000000 13 H 4.573871 2.494729 0.000000 14 H 1.080564 2.436787 4.761719 0.000000 15 H 1.080161 3.719301 5.562035 1.801526 0.000000 16 H 2.702430 4.926158 6.008386 3.726283 2.085548 17 S 4.352310 4.176279 3.946513 4.992615 4.838038 18 O 5.666820 5.196053 4.296839 6.318106 6.166431 19 O 3.679305 3.184909 3.563624 4.061537 4.335216 16 17 18 19 16 H 0.000000 17 S 4.458680 0.000000 18 O 5.564298 1.413217 0.000000 19 O 4.593401 1.413408 2.606965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151070 0.8327207 0.8012630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2298739124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899523025208E-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=5.44D-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 -0.000407823 -0.000155915 0.000425911 2 6 -0.000682866 -0.000164969 0.000801647 3 6 -0.000538172 -0.000134279 0.000614070 4 6 -0.000717522 -0.000142033 0.000712888 5 6 -0.001226012 -0.000229074 0.001327941 6 6 -0.000730775 -0.000155469 0.000724181 7 1 0.000012531 -0.000011194 -0.000013306 8 1 -0.000017594 -0.000013311 0.000009651 9 1 -0.000066351 -0.000015638 0.000078042 10 6 -0.000035051 -0.000117273 0.000059719 11 6 -0.000100482 0.000035056 0.000000194 12 1 -0.000150783 -0.000002534 0.000189238 13 1 -0.000065347 -0.000013020 0.000064487 14 1 -0.000014329 0.000006872 -0.000002911 15 1 0.000050454 -0.000002903 -0.000048538 16 1 0.000020514 -0.000006469 -0.000017113 17 16 0.002347800 0.000033661 -0.002361947 18 8 0.000411117 0.000616447 0.000061721 19 8 0.001910691 0.000472042 -0.002625876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625876 RMS 0.000727483 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 = 0.005444936 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.76066 # 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 0.499552 -0.367437 1.797270 2 6 0 -0.039815 0.807665 1.411225 3 6 0 -1.188829 0.880780 0.490551 4 6 0 -1.719630 -0.408721 -0.028540 5 6 0 -1.026701 -1.641417 0.391553 6 6 0 -0.000317 -1.628029 1.265145 7 1 0 -1.341462 3.012642 0.536679 8 1 0 1.330564 -0.414760 2.502527 9 1 0 0.332648 1.756884 1.799613 10 6 0 -1.714243 2.072265 0.159711 11 6 0 -2.786331 -0.480401 -0.841767 12 1 0 -1.387368 -2.572548 -0.048324 13 1 0 0.498201 -2.541532 1.584542 14 1 0 -3.174110 -1.411559 -1.229293 15 1 0 -3.342227 0.381436 -1.180842 16 1 0 -2.558185 2.190476 -0.504045 17 16 0 1.493623 0.360532 -0.924238 18 8 0 2.764728 0.576010 -0.346437 19 8 0 0.841351 -0.747788 -1.509148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349376 0.000000 3 C 2.473094 1.474184 0.000000 4 C 2.874032 2.524737 1.487957 0.000000 5 C 2.434854 2.830491 2.529341 1.475185 0.000000 6 C 1.456749 2.440391 2.882131 2.473130 1.347889 7 H 4.050107 2.705742 2.137817 3.488295 4.666948 8 H 1.090966 2.136165 3.474739 3.963587 3.393758 9 H 2.130869 1.091141 2.189998 3.499118 3.921595 10 C 3.678945 2.443196 1.343559 2.488123 3.783900 11 C 4.215959 3.778682 2.485940 1.343253 2.442404 12 H 3.439361 3.920718 3.500754 2.189279 1.091136 13 H 2.184478 3.396560 3.969270 3.474146 2.135124 14 H 4.872994 4.660590 3.486262 2.136119 2.700249 15 H 4.918255 4.219764 2.771286 2.141254 3.453408 16 H 4.603122 3.452913 2.140014 2.772201 4.222670 17 S 2.987427 2.829442 3.076985 3.423305 3.477231 18 O 3.258312 3.317906 4.052659 4.602197 4.453824 19 O 3.345728 3.424101 3.282173 2.977548 2.810846 6 7 8 9 10 6 C 0.000000 7 H 4.885198 0.000000 8 H 2.185036 4.769839 0.000000 9 H 3.442987 2.444295 2.491177 0.000000 10 C 4.225128 1.079527 4.576563 2.641686 0.000000 11 C 3.676684 4.023568 5.304473 4.659437 2.944220 12 H 2.131016 5.615931 4.306977 5.011717 4.660946 13 H 1.088587 5.944008 2.461440 4.306976 5.311513 14 H 4.042529 5.103999 5.933985 5.613435 4.024620 15 H 4.603169 3.725074 6.003009 4.927441 2.703020 16 H 4.924805 1.799854 5.563191 3.721794 1.080177 17 S 3.313552 4.147972 3.517156 3.273687 3.794125 18 O 3.885931 4.855705 3.339917 3.451812 4.749331 19 O 3.029840 4.805301 4.055093 4.180916 4.155581 11 12 13 14 15 11 C 0.000000 12 H 2.638888 0.000000 13 H 4.574209 2.494511 0.000000 14 H 1.080558 2.436192 4.762392 0.000000 15 H 1.080164 3.718884 5.562372 1.801511 0.000000 16 H 2.701793 4.925941 6.007960 3.725588 2.084563 17 S 4.362565 4.203604 3.963182 5.002109 4.842698 18 O 5.672355 5.219405 4.311020 6.324529 6.166765 19 O 3.698238 3.229697 3.592518 4.079563 4.345717 16 17 18 19 16 H 0.000000 17 S 4.465692 0.000000 18 O 5.564597 1.412796 0.000000 19 O 4.604397 1.412782 2.608394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081204 0.8264304 0.7971162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7583744016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938187949032E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-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=5.58D-08 Max=5.13D-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 -0.000412763 -0.000152842 0.000422107 2 6 -0.000587435 -0.000147862 0.000675491 3 6 -0.000478318 -0.000119800 0.000536692 4 6 -0.000642160 -0.000124170 0.000630020 5 6 -0.001098116 -0.000196453 0.001171408 6 6 -0.000715894 -0.000147838 0.000710924 7 1 0.000007789 -0.000010345 -0.000007030 8 1 -0.000021226 -0.000013243 0.000014294 9 1 -0.000052818 -0.000013336 0.000062017 10 6 -0.000069005 -0.000104900 0.000098914 11 6 -0.000124079 0.000019524 0.000041220 12 1 -0.000132217 -0.000001234 0.000163828 13 1 -0.000067060 -0.000012703 0.000066632 14 1 -0.000016569 0.000004804 0.000002572 15 1 0.000040500 -0.000004301 -0.000037750 16 1 0.000011872 -0.000005652 -0.000008454 17 16 0.002183284 0.000057780 -0.002204924 18 8 0.000371465 0.000547413 0.000060665 19 8 0.001802751 0.000425158 -0.002398625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398625 RMS 0.000669807 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 = 0.005203180 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.06386 # 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 0.494830 -0.368929 1.802078 2 6 0 -0.046073 0.805961 1.418403 3 6 0 -1.193867 0.879299 0.496355 4 6 0 -1.726268 -0.409972 -0.021534 5 6 0 -1.038565 -1.643456 0.404260 6 6 0 -0.008395 -1.629728 1.273137 7 1 0 -1.340673 3.011681 0.536120 8 1 0 1.327722 -0.416529 2.505018 9 1 0 0.326329 1.755093 1.806966 10 6 0 -1.715275 2.071290 0.160994 11 6 0 -2.788092 -0.480342 -0.841274 12 1 0 -1.405235 -2.575425 -0.028794 13 1 0 0.489013 -2.543460 1.593723 14 1 0 -3.176562 -1.411231 -1.228736 15 1 0 -3.338846 0.382437 -1.186300 16 1 0 -2.557437 2.189982 -0.504929 17 16 0 1.502614 0.360879 -0.933422 18 8 0 2.768049 0.580521 -0.345781 19 8 0 0.856239 -0.744520 -1.528941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349129 0.000000 3 C 2.472789 1.474104 0.000000 4 C 2.874112 2.524869 1.487910 0.000000 5 C 2.435080 2.830754 2.529208 1.475033 0.000000 6 C 1.456924 2.440308 2.881658 2.472866 1.347734 7 H 4.049722 2.705479 2.137800 3.488176 4.666794 8 H 1.090918 2.136008 3.474523 3.963630 3.393796 9 H 2.130701 1.091108 2.189912 3.499153 3.921818 10 C 3.678640 2.443025 1.343568 2.487990 3.783709 11 C 4.216313 3.778807 2.485845 1.343278 2.442342 12 H 3.439617 3.921157 3.500797 2.189133 1.091123 13 H 2.184498 3.396421 3.968826 3.473945 2.135022 14 H 4.873536 4.660821 3.486194 2.136168 2.700304 15 H 4.918538 4.219739 2.771124 2.141261 3.453320 16 H 4.602894 3.452777 2.140042 2.772051 4.222422 17 S 3.005197 2.850896 3.095809 3.442590 3.502049 18 O 3.268376 3.329032 4.061434 4.613578 4.472018 19 O 3.371554 3.450362 3.307801 3.008910 2.852303 6 7 8 9 10 6 C 0.000000 7 H 4.884756 0.000000 8 H 2.185084 4.769646 0.000000 9 H 3.442967 2.443964 2.491186 0.000000 10 C 4.224670 1.079529 4.576410 2.641467 0.000000 11 C 3.676757 4.023240 5.304872 4.659395 2.943858 12 H 2.130853 5.615965 4.306983 5.012157 4.660913 13 H 1.088621 5.943557 2.461246 4.306913 5.311075 14 H 4.042821 5.103661 5.934555 5.613496 4.024259 15 H 4.603210 3.724560 6.003418 4.927203 2.702481 16 H 4.924359 1.799858 5.563105 3.721571 1.080175 17 S 3.333852 4.155790 3.529564 3.291991 3.805005 18 O 3.900607 4.854883 3.345998 3.460626 4.751780 19 O 3.063140 4.816633 4.074642 4.202041 4.171013 11 12 13 14 15 11 C 0.000000 12 H 2.638521 0.000000 13 H 4.574394 2.494345 0.000000 14 H 1.080551 2.435736 4.762841 0.000000 15 H 1.080167 3.718551 5.562545 1.801495 0.000000 16 H 2.701288 4.925787 6.007551 3.725043 2.083766 17 S 4.373363 4.230345 3.981085 5.012213 4.848107 18 O 5.678173 5.241830 4.326077 6.331279 6.167648 19 O 3.718040 3.273671 3.622440 4.098550 4.357312 16 17 18 19 16 H 0.000000 17 S 4.473615 0.000000 18 O 5.565653 1.412406 0.000000 19 O 4.616609 1.412215 2.609717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012808 0.8201412 0.7928200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2874857354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973571806503E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=4.83D-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 -0.000412101 -0.000147865 0.000415532 2 6 -0.000506662 -0.000132558 0.000570441 3 6 -0.000425403 -0.000107094 0.000469584 4 6 -0.000573672 -0.000108395 0.000556151 5 6 -0.000981854 -0.000168259 0.001030649 6 6 -0.000693219 -0.000139405 0.000690213 7 1 0.000003567 -0.000009423 -0.000001826 8 1 -0.000023906 -0.000013022 0.000018064 9 1 -0.000041810 -0.000011540 0.000048835 10 6 -0.000097486 -0.000093392 0.000129323 11 6 -0.000143320 0.000008675 0.000073124 12 1 -0.000115838 -0.000000508 0.000141138 13 1 -0.000067395 -0.000012012 0.000067179 14 1 -0.000018354 0.000003337 0.000006814 15 1 0.000031721 -0.000005007 -0.000028663 16 1 0.000004745 -0.000004926 -0.000001525 17 16 0.002033630 0.000076659 -0.002062653 18 8 0.000333993 0.000484932 0.000058854 19 8 0.001693363 0.000379804 -0.002181235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181235 RMS 0.000616798 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 = 0.004970854 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.36706 # 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 0.489701 -0.370495 1.807225 2 6 0 -0.051978 0.804278 1.425050 3 6 0 -1.198781 0.877881 0.501907 4 6 0 -1.732773 -0.411156 -0.014794 5 6 0 -1.050119 -1.645377 0.416480 6 6 0 -0.016921 -1.631466 1.281545 7 1 0 -1.340398 3.010689 0.536209 8 1 0 1.324200 -0.418390 2.508162 9 1 0 0.320855 1.753348 1.813262 10 6 0 -1.716705 2.070320 0.162733 11 6 0 -2.790181 -0.480372 -0.840355 12 1 0 -1.422263 -2.578026 -0.010359 13 1 0 0.479013 -2.545479 1.603715 14 1 0 -3.179443 -1.411032 -1.227559 15 1 0 -3.336126 0.383244 -1.190890 16 1 0 -2.557442 2.189473 -0.504900 17 16 0 1.511758 0.361338 -0.942821 18 8 0 2.771356 0.584897 -0.345072 19 8 0 0.871467 -0.741378 -1.548579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348912 0.000000 3 C 2.472502 1.474031 0.000000 4 C 2.874160 2.524976 1.487866 0.000000 5 C 2.435270 2.830955 2.529077 1.474895 0.000000 6 C 1.457070 2.440219 2.881224 2.472610 1.347602 7 H 4.049339 2.705238 2.137779 3.488064 4.666642 8 H 1.090870 2.135864 3.474308 3.963641 3.393821 9 H 2.130553 1.091076 2.189837 3.499179 3.921977 10 C 3.678336 2.442871 1.343575 2.487870 3.783533 11 C 4.216560 3.778907 2.485774 1.343299 2.442271 12 H 3.439827 3.921487 3.500808 2.189009 1.091108 13 H 2.184510 3.396284 3.968421 3.473745 2.134937 14 H 4.873935 4.661005 3.486143 2.136212 2.700333 15 H 4.918716 4.219721 2.771006 2.141265 3.453226 16 H 4.602655 3.452654 2.140068 2.771923 4.222208 17 S 3.023728 2.871982 3.114656 3.461931 3.526730 18 O 3.278888 3.339561 4.070036 4.624757 4.489739 19 O 3.397752 3.476243 3.333529 3.040330 2.893296 6 7 8 9 10 6 C 0.000000 7 H 4.884334 0.000000 8 H 2.185120 4.769409 0.000000 9 H 3.442932 2.443672 2.491191 0.000000 10 C 4.224242 1.079530 4.576223 2.641281 0.000000 11 C 3.676745 4.022972 5.305143 4.659370 2.943564 12 H 2.130723 5.615975 4.306975 5.012470 4.660877 13 H 1.088652 5.943132 2.461071 4.306836 5.310669 14 H 4.042987 5.103389 5.934960 5.613553 4.023968 15 H 4.603164 3.724147 6.003686 4.927030 2.702045 16 H 4.923943 1.799861 5.562970 3.721381 1.080172 17 S 3.354986 4.164299 3.542942 3.309371 3.816523 18 O 3.915691 4.854651 3.352877 3.468232 4.754685 19 O 3.096949 4.828736 4.094684 4.222417 4.187226 11 12 13 14 15 11 C 0.000000 12 H 2.638228 0.000000 13 H 4.574470 2.494222 0.000000 14 H 1.080545 2.435392 4.763127 0.000000 15 H 1.080169 3.718286 5.562600 1.801477 0.000000 16 H 2.700883 4.925673 6.007169 3.724615 2.083121 17 S 4.384707 4.256504 4.000124 5.022921 4.854277 18 O 5.684258 5.263322 4.341872 6.338337 6.169068 19 O 3.738632 3.316715 3.653184 4.118417 4.369960 16 17 18 19 16 H 0.000000 17 S 4.482438 0.000000 18 O 5.567431 1.412044 0.000000 19 O 4.629964 1.411700 2.610941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945956 0.8138647 0.7883763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8178763016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000377 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100596192357E-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=1.45D-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 -0.000406601 -0.000141105 0.000406067 2 6 -0.000439573 -0.000119062 0.000484817 3 6 -0.000379458 -0.000095760 0.000412351 4 6 -0.000512283 -0.000094477 0.000490989 5 6 -0.000876563 -0.000143970 0.000905095 6 6 -0.000664059 -0.000130201 0.000662586 7 1 -0.000000047 -0.000008480 0.000002395 8 1 -0.000025743 -0.000012636 0.000020959 9 1 -0.000033157 -0.000010223 0.000038335 10 6 -0.000120044 -0.000082792 0.000151731 11 6 -0.000157724 0.000001543 0.000096685 12 1 -0.000101426 -0.000000165 0.000121118 13 1 -0.000066506 -0.000011032 0.000066261 14 1 -0.000019590 0.000002348 0.000009897 15 1 0.000024155 -0.000005208 -0.000021143 16 1 -0.000000865 -0.000004284 0.000003812 17 16 0.001897527 0.000091265 -0.001933395 18 8 0.000298555 0.000428554 0.000056127 19 8 0.001583403 0.000335685 -0.001974687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974687 RMS 0.000568062 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 = 0.004772932 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.67026 # 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 0.484197 -0.372121 1.812696 2 6 0 -0.057593 0.802619 1.431254 3 6 0 -1.203591 0.876525 0.507242 4 6 0 -1.739149 -0.412277 -0.008310 5 6 0 -1.061358 -1.647184 0.428209 6 6 0 -0.025820 -1.633228 1.290295 7 1 0 -1.340634 3.009677 0.536914 8 1 0 1.320044 -0.420332 2.511931 9 1 0 0.316089 1.751647 1.818666 10 6 0 -1.718519 2.069360 0.164898 11 6 0 -2.792584 -0.480466 -0.839048 12 1 0 -1.438469 -2.580374 0.006989 13 1 0 0.468338 -2.547559 1.614377 14 1 0 -3.182725 -1.410924 -1.225835 15 1 0 -3.334049 0.383897 -1.194660 16 1 0 -2.558142 2.188956 -0.504050 17 16 0 1.521068 0.361900 -0.952462 18 8 0 2.774637 0.589135 -0.344315 19 8 0 0.886974 -0.738391 -1.567972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348721 0.000000 3 C 2.472237 1.473965 0.000000 4 C 2.874185 2.525063 1.487825 0.000000 5 C 2.435432 2.831108 2.528948 1.474769 0.000000 6 C 1.457193 2.440129 2.880829 2.472366 1.347489 7 H 4.048973 2.705022 2.137756 3.487957 4.666493 8 H 1.090823 2.135733 3.474096 3.963626 3.393838 9 H 2.130420 1.091046 2.189771 3.499200 3.922089 10 C 3.678046 2.442737 1.343579 2.487759 3.783370 11 C 4.216726 3.778988 2.485723 1.343318 2.442194 12 H 3.440000 3.921733 3.500796 2.188902 1.091093 13 H 2.184516 3.396149 3.968053 3.473549 2.134864 14 H 4.874227 4.661152 3.486108 2.136253 2.700348 15 H 4.918816 4.219705 2.770920 2.141267 3.453131 16 H 4.602418 3.452547 2.140093 2.771808 4.222018 17 S 3.043023 2.892837 3.133583 3.481348 3.551280 18 O 3.289807 3.349590 4.078485 4.635729 4.506970 19 O 3.424222 3.501753 3.359305 3.071712 2.933707 6 7 8 9 10 6 C 0.000000 7 H 4.883942 0.000000 8 H 2.185146 4.769157 0.000000 9 H 3.442885 2.443411 2.491191 0.000000 10 C 4.223850 1.079532 4.576023 2.641120 0.000000 11 C 3.676676 4.022751 5.305316 4.659358 2.943321 12 H 2.130618 5.615965 4.306960 5.012689 4.660836 13 H 1.088679 5.942741 2.460914 4.306749 5.310299 14 H 4.043065 5.103165 5.935241 5.613603 4.023731 15 H 4.603061 3.723811 6.003846 4.926903 2.701688 16 H 4.923558 1.799865 5.562810 3.721216 1.080168 17 S 3.376886 4.173524 3.557291 3.326037 3.828686 18 O 3.931083 4.855002 3.360507 3.474821 4.758026 19 O 3.131073 4.841570 4.115133 4.242112 4.204152 11 12 13 14 15 11 C 0.000000 12 H 2.637995 0.000000 13 H 4.574471 2.494130 0.000000 14 H 1.080539 2.435139 4.763298 0.000000 15 H 1.080170 3.718076 5.562578 1.801458 0.000000 16 H 2.700556 4.925581 6.006821 3.724274 2.082598 17 S 4.396593 4.282100 4.020181 5.034213 4.861204 18 O 5.690585 5.283888 4.358250 6.345666 6.171001 19 O 3.759920 3.358733 3.684521 4.139058 4.383597 16 17 18 19 16 H 0.000000 17 S 4.492122 0.000000 18 O 5.569872 1.411706 0.000000 19 O 4.644364 1.411230 2.612075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880686 0.8076118 0.7837886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3501181232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103561685422E-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 -0.000397139 -0.000132838 0.000393987 2 6 -0.000384970 -0.000107210 0.000416635 3 6 -0.000340204 -0.000085493 0.000364296 4 6 -0.000457857 -0.000082177 0.000434027 5 6 -0.000781581 -0.000123077 0.000793928 6 6 -0.000629819 -0.000120379 0.000629035 7 1 -0.000003016 -0.000007558 0.000005710 8 1 -0.000026857 -0.000012097 0.000023036 9 1 -0.000026617 -0.000009293 0.000030290 10 6 -0.000136712 -0.000073109 0.000167110 11 6 -0.000167245 -0.000002715 0.000112915 12 1 -0.000088766 -0.000000055 0.000103628 13 1 -0.000064562 -0.000009869 0.000064075 14 1 -0.000020248 0.000001718 0.000011948 15 1 0.000017784 -0.000005057 -0.000015031 16 1 -0.000005049 -0.000003711 0.000007738 17 16 0.001773668 0.000102367 -0.001815530 18 8 0.000265026 0.000377803 0.000052419 19 8 0.001474165 0.000292749 -0.001780216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815530 RMS 0.000523282 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 = 0.004629892 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.97348 # 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 0.478349 -0.373793 1.818474 2 6 0 -0.062997 0.800985 1.437120 3 6 0 -1.208327 0.875226 0.512406 4 6 0 -1.745405 -0.413333 -0.002059 5 6 0 -1.072280 -1.648881 0.439450 6 6 0 -0.035014 -1.634997 1.299306 7 1 0 -1.341367 3.008656 0.538198 8 1 0 1.315301 -0.422339 2.516290 9 1 0 0.311869 1.749985 1.823373 10 6 0 -1.720693 2.068416 0.167453 11 6 0 -2.795276 -0.480600 -0.837398 12 1 0 -1.453879 -2.582491 0.023275 13 1 0 0.457134 -2.549671 1.625555 14 1 0 -3.186363 -1.410874 -1.223653 15 1 0 -3.332580 0.384433 -1.197665 16 1 0 -2.559458 2.188441 -0.502486 17 16 0 1.530555 0.362558 -0.962370 18 8 0 2.777884 0.593232 -0.343517 19 8 0 0.902702 -0.735592 -1.587043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.471991 1.473903 0.000000 4 C 2.874193 2.525134 1.487787 0.000000 5 C 2.435571 2.831226 2.528823 1.474655 0.000000 6 C 1.457297 2.440038 2.880468 2.472135 1.347392 7 H 4.048633 2.704829 2.137730 3.487855 4.666349 8 H 1.090776 2.135611 3.473892 3.963595 3.393849 9 H 2.130298 1.091016 2.189711 3.499217 3.922167 10 C 3.677777 2.442620 1.343583 2.487654 3.783216 11 C 4.216834 3.779054 2.485688 1.343334 2.442117 12 H 3.440144 3.921916 3.500764 2.188807 1.091076 13 H 2.184517 3.396019 3.967717 3.473362 2.134800 14 H 4.874443 4.661271 3.486084 2.136291 2.700353 15 H 4.918860 4.219690 2.770861 2.141268 3.453037 16 H 4.602192 3.452452 2.140116 2.771703 4.221846 17 S 3.063078 2.913620 3.152660 3.500873 3.575715 18 O 3.301091 3.359231 4.086808 4.646494 4.523701 19 O 3.450872 3.526926 3.385094 3.102981 2.973436 6 7 8 9 10 6 C 0.000000 7 H 4.883581 0.000000 8 H 2.185164 4.768906 0.000000 9 H 3.442830 2.443177 2.491185 0.000000 10 C 4.223491 1.079533 4.575823 2.640980 0.000000 11 C 3.676572 4.022565 5.305418 4.659352 2.943118 12 H 2.130534 5.615935 4.306941 5.012840 4.660785 13 H 1.088704 5.942386 2.460773 4.306655 5.309964 14 H 4.043087 5.102977 5.935432 5.613646 4.023534 15 H 4.602923 3.723534 6.003927 4.926805 2.701394 16 H 4.923206 1.799868 5.562638 3.721073 1.080163 17 S 3.399473 4.183476 3.572601 3.342232 3.841492 18 O 3.946679 4.855916 3.368832 3.480620 4.761770 19 O 3.165320 4.855089 4.135905 4.261234 4.221720 11 12 13 14 15 11 C 0.000000 12 H 2.637811 0.000000 13 H 4.574424 2.494062 0.000000 14 H 1.080533 2.434957 4.763393 0.000000 15 H 1.080171 3.717909 5.562505 1.801438 0.000000 16 H 2.700289 4.925497 6.006504 3.723998 2.082172 17 S 4.409008 4.307163 4.041122 5.046052 4.868872 18 O 5.697118 5.303543 4.375039 6.353214 6.173405 19 O 3.781803 3.399651 3.716207 4.160350 4.398145 16 17 18 19 16 H 0.000000 17 S 4.502615 0.000000 18 O 5.572897 1.411390 0.000000 19 O 4.659698 1.410798 2.613128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816989 0.8013916 0.7790619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8846566158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106277171833E-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 -0.000384595 -0.000123472 0.000379821 2 6 -0.000341513 -0.000096726 0.000363729 3 6 -0.000307118 -0.000076070 0.000324544 4 6 -0.000410017 -0.000071266 0.000384612 5 6 -0.000696138 -0.000105088 0.000696028 6 6 -0.000591926 -0.000110148 0.000590913 7 1 -0.000005361 -0.000006678 0.000008243 8 1 -0.000027371 -0.000011425 0.000024394 9 1 -0.000021899 -0.000008625 0.000024422 10 6 -0.000147898 -0.000064301 0.000176497 11 6 -0.000172165 -0.000004815 0.000122953 12 1 -0.000077671 -0.000000083 0.000088474 13 1 -0.000061751 -0.000008633 0.000060874 14 1 -0.000020362 0.000001346 0.000013122 15 1 0.000012540 -0.000004678 -0.000010149 16 1 -0.000007961 -0.000003197 0.000010429 17 16 0.001660848 0.000110502 -0.001707601 18 8 0.000233265 0.000332202 0.000047723 19 8 0.001367093 0.000251155 -0.001599028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707601 RMS 0.000482206 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 = 0.004563721 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.27669 # 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 0.472189 -0.375491 1.824542 2 6 0 -0.068273 0.799380 1.442762 3 6 0 -1.213023 0.873985 0.517449 4 6 0 -1.751554 -0.414325 0.003981 5 6 0 -1.082886 -1.650471 0.450215 6 6 0 -0.044422 -1.636754 1.308495 7 1 0 -1.342568 3.007640 0.540021 8 1 0 1.310023 -0.424393 2.521201 9 1 0 0.308020 1.748357 1.827597 10 6 0 -1.723197 2.067498 0.170360 11 6 0 -2.798229 -0.480752 -0.835448 12 1 0 -1.468522 -2.584395 0.038534 13 1 0 0.445549 -2.551785 1.637082 14 1 0 -3.190302 -1.410852 -1.221101 15 1 0 -3.331677 0.384884 -1.199972 16 1 0 -2.561298 2.187938 -0.500326 17 16 0 1.540230 0.363304 -0.972572 18 8 0 2.781085 0.597185 -0.342686 19 8 0 0.918597 -0.733015 -1.605725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348398 0.000000 3 C 2.471765 1.473846 0.000000 4 C 2.874192 2.525194 1.487752 0.000000 5 C 2.435693 2.831317 2.528702 1.474551 0.000000 6 C 1.457386 2.439949 2.880138 2.471921 1.347308 7 H 4.048322 2.704659 2.137703 3.487757 4.666208 8 H 1.090730 2.135498 3.473697 3.963553 3.393856 9 H 2.130186 1.090987 2.189654 3.499230 3.922223 10 C 3.677530 2.442519 1.343585 2.487555 3.783069 11 C 4.216902 3.779106 2.485664 1.343348 2.442043 12 H 3.440267 3.922052 3.500719 2.188723 1.091060 13 H 2.184515 3.395892 3.967410 3.473186 2.134744 14 H 4.874603 4.661369 3.486068 2.136327 2.700355 15 H 4.918867 4.219675 2.770821 2.141268 3.452948 16 H 4.601981 3.452370 2.140137 2.771603 4.221684 17 S 3.083889 2.934498 3.171964 3.520540 3.600048 18 O 3.312699 3.368612 4.095039 4.657053 4.539925 19 O 3.477619 3.551819 3.410883 3.134074 3.012399 6 7 8 9 10 6 C 0.000000 7 H 4.883250 0.000000 8 H 2.185176 4.768665 0.000000 9 H 3.442770 2.442967 2.491173 0.000000 10 C 4.223165 1.079534 4.575631 2.640857 0.000000 11 C 3.676451 4.022405 5.305470 4.659348 2.942945 12 H 2.130466 5.615889 4.306919 5.012942 4.660724 13 H 1.088725 5.942063 2.460646 4.306557 5.309662 14 H 4.043075 5.102817 5.935558 5.613682 4.023367 15 H 4.602768 3.723302 6.003952 4.926726 2.701149 16 H 4.922883 1.799871 5.562467 3.720947 1.080158 17 S 3.422663 4.194159 3.588860 3.358223 3.854935 18 O 3.962370 4.857363 3.377795 3.485882 4.765878 19 O 3.199505 4.869250 4.156920 4.279920 4.239861 11 12 13 14 15 11 C 0.000000 12 H 2.637666 0.000000 13 H 4.574351 2.494010 0.000000 14 H 1.080525 2.434833 4.763439 0.000000 15 H 1.080171 3.717777 5.562404 1.801417 0.000000 16 H 2.700066 4.925414 6.006216 3.723769 2.081824 17 S 4.421929 4.331726 4.062802 5.058392 4.877258 18 O 5.703816 5.322306 4.392064 6.360919 6.176234 19 O 3.804177 3.439409 3.747999 4.182158 4.413520 16 17 18 19 16 H 0.000000 17 S 4.513850 0.000000 18 O 5.576415 1.411092 0.000000 19 O 4.675847 1.410399 2.614109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754818 0.7952117 0.7742031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4218127338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108764324531E-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=5.81D-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 -0.000369873 -0.000113433 0.000364299 2 6 -0.000307714 -0.000087308 0.000323806 3 6 -0.000279510 -0.000067353 0.000292084 4 6 -0.000368175 -0.000061521 0.000341985 5 6 -0.000619456 -0.000089557 0.000610091 6 6 -0.000551734 -0.000099768 0.000549726 7 1 -0.000007136 -0.000005854 0.000010110 8 1 -0.000027416 -0.000010652 0.000025171 9 1 -0.000018702 -0.000008084 0.000020435 10 6 -0.000154283 -0.000056281 0.000180971 11 6 -0.000173023 -0.000005338 0.000127985 12 1 -0.000067917 -0.000000173 0.000075416 13 1 -0.000058266 -0.000007421 0.000056938 14 1 -0.000019992 0.000001150 0.000013572 15 1 0.000008298 -0.000004162 -0.000006298 16 1 -0.000009799 -0.000002731 0.000012082 17 16 0.001557920 0.000116012 -0.001608395 18 8 0.000203198 0.000291316 0.000042140 19 8 0.001263581 0.000211157 -0.001432118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608395 RMS 0.000444627 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 = 0.004595854 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.57991 # 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 0.465742 -0.377200 1.830883 2 6 0 -0.073510 0.797807 1.448298 3 6 0 -1.217715 0.872802 0.522428 4 6 0 -1.757609 -0.415251 0.009840 5 6 0 -1.093173 -1.651955 0.460513 6 6 0 -0.053963 -1.638481 1.317779 7 1 0 -1.344207 3.006638 0.542340 8 1 0 1.304253 -0.426476 2.526630 9 1 0 0.304359 1.746759 1.831563 10 6 0 -1.725996 2.066611 0.173581 11 6 0 -2.801408 -0.480904 -0.833246 12 1 0 -1.482421 -2.586104 0.052803 13 1 0 0.433735 -2.553873 1.648795 14 1 0 -3.194475 -1.410834 -1.218273 15 1 0 -3.331293 0.385280 -1.201644 16 1 0 -2.563564 2.187460 -0.497690 17 16 0 1.550102 0.364125 -0.983091 18 8 0 2.784227 0.600993 -0.341831 19 8 0 0.934610 -0.730693 -1.623969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348260 0.000000 3 C 2.471556 1.473792 0.000000 4 C 2.874185 2.525245 1.487720 0.000000 5 C 2.435803 2.831390 2.528585 1.474456 0.000000 6 C 1.457464 2.439860 2.879834 2.471721 1.347236 7 H 4.048039 2.704508 2.137675 3.487661 4.666070 8 H 1.090684 2.135392 3.473510 3.963504 3.393861 9 H 2.130081 1.090957 2.189600 3.499239 3.922262 10 C 3.677306 2.442433 1.343587 2.487459 3.782927 11 C 4.216943 3.779150 2.485650 1.343361 2.441975 12 H 3.440373 3.922154 3.500663 2.188647 1.091043 13 H 2.184510 3.395770 3.967126 3.473020 2.134694 14 H 4.874725 4.661450 3.486060 2.136359 2.700357 15 H 4.918849 4.219659 2.770796 2.141267 3.452864 16 H 4.601785 3.452299 2.140158 2.771507 4.221529 17 S 3.105455 2.955647 3.191574 3.540380 3.624290 18 O 3.324593 3.377863 4.103214 4.667409 4.555631 19 O 3.504397 3.576513 3.436672 3.164946 3.050524 6 7 8 9 10 6 C 0.000000 7 H 4.882946 0.000000 8 H 2.185184 4.768440 0.000000 9 H 3.442705 2.442777 2.491155 0.000000 10 C 4.222866 1.079535 4.575449 2.640749 0.000000 11 C 3.676322 4.022266 5.305486 4.659343 2.942796 12 H 2.130410 5.615827 4.306898 5.013010 4.660652 13 H 1.088744 5.941768 2.460531 4.306458 5.309385 14 H 4.043043 5.102677 5.935640 5.613710 4.023222 15 H 4.602607 3.723105 6.003937 4.926656 2.700944 16 H 4.922585 1.799874 5.562300 3.720836 1.080152 17 S 3.446369 4.205572 3.606055 3.374289 3.869001 18 O 3.978049 4.859306 3.387342 3.490869 4.770305 19 O 3.233456 4.884009 4.178117 4.298336 4.258512 11 12 13 14 15 11 C 0.000000 12 H 2.637551 0.000000 13 H 4.574263 2.493970 0.000000 14 H 1.080517 2.434753 4.763458 0.000000 15 H 1.080171 3.717672 5.562289 1.801394 0.000000 16 H 2.699876 4.925324 6.005950 3.723575 2.081541 17 S 4.435332 4.355814 4.085072 5.071173 4.886331 18 O 5.710632 5.340188 4.409148 6.368711 6.179434 19 O 3.826940 3.477952 3.779662 4.204346 4.429637 16 17 18 19 16 H 0.000000 17 S 4.525750 0.000000 18 O 5.580326 1.410811 0.000000 19 O 4.692690 1.410029 2.615024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694090 0.7890778 0.7692210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9618017695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111043392648E-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=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-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 -0.000353838 -0.000103125 0.000348234 2 6 -0.000282076 -0.000078661 0.000294626 3 6 -0.000256603 -0.000059240 0.000265861 4 6 -0.000331601 -0.000052753 0.000305304 5 6 -0.000550635 -0.000076071 0.000534716 6 6 -0.000510492 -0.000089472 0.000506986 7 1 -0.000008427 -0.000005089 0.000011437 8 1 -0.000027118 -0.000009813 0.000025514 9 1 -0.000016723 -0.000007560 0.000018011 10 6 -0.000156695 -0.000048956 0.000181586 11 6 -0.000170531 -0.000004757 0.000129178 12 1 -0.000059331 -0.000000295 0.000064178 13 1 -0.000054298 -0.000006312 0.000052529 14 1 -0.000019228 0.000001066 0.000013462 15 1 0.000004919 -0.000003567 -0.000003295 16 1 -0.000010768 -0.000002303 0.000012885 17 16 0.001463880 0.000119060 -0.001516906 18 8 0.000174687 0.000254743 0.000035791 19 8 0.001164878 0.000173106 -0.001280097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516906 RMS 0.000410368 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 = 0.004745949 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.88313 # 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 0.459031 -0.378900 1.837490 2 6 0 -0.078795 0.796272 1.453847 3 6 0 -1.222438 0.871679 0.527396 4 6 0 -1.763582 -0.416109 0.015543 5 6 0 -1.103136 -1.653334 0.470352 6 6 0 -0.063560 -1.640159 1.327078 7 1 0 -1.346250 3.005662 0.545118 8 1 0 1.298029 -0.428565 2.532551 9 1 0 0.300705 1.745189 1.835496 10 6 0 -1.729057 2.065767 0.177079 11 6 0 -2.804776 -0.481038 -0.830832 12 1 0 -1.495587 -2.587628 0.066108 13 1 0 0.421837 -2.555908 1.660537 14 1 0 -3.198811 -1.410798 -1.215256 15 1 0 -3.331383 0.385645 -1.202737 16 1 0 -2.566153 2.187017 -0.494696 17 16 0 1.560177 0.365009 -0.993948 18 8 0 2.787295 0.604653 -0.340964 19 8 0 0.950698 -0.728661 -1.641739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.471362 1.473742 0.000000 4 C 2.874175 2.525290 1.487692 0.000000 5 C 2.435902 2.831449 2.528473 1.474369 0.000000 6 C 1.457531 2.439774 2.879552 2.471537 1.347172 7 H 4.047781 2.704374 2.137646 3.487568 4.665934 8 H 1.090639 2.135292 3.473332 3.963451 3.393865 9 H 2.129982 1.090927 2.189546 3.499245 3.922289 10 C 3.677103 2.442359 1.343588 2.487366 3.782789 11 C 4.216967 3.779186 2.485643 1.343374 2.441912 12 H 3.440466 3.922231 3.500600 2.188578 1.091026 13 H 2.184504 3.395653 3.966862 3.472866 2.134649 14 H 4.874822 4.661520 3.486056 2.136389 2.700361 15 H 4.918816 4.219642 2.770783 2.141265 3.452787 16 H 4.601605 3.452238 2.140177 2.771413 4.221378 17 S 3.127772 2.977234 3.211565 3.560420 3.648441 18 O 3.336742 3.387114 4.111363 4.677556 4.570798 19 O 3.531162 3.601102 3.462478 3.195558 3.087747 6 7 8 9 10 6 C 0.000000 7 H 4.882665 0.000000 8 H 2.185188 4.768231 0.000000 9 H 3.442639 2.442608 2.491134 0.000000 10 C 4.222590 1.079536 4.575280 2.640654 0.000000 11 C 3.676194 4.022141 5.305479 4.659336 2.942664 12 H 2.130363 5.615751 4.306876 5.013054 4.660569 13 H 1.088761 5.941494 2.460428 4.306358 5.309130 14 H 4.043003 5.102551 5.935690 5.613730 4.023093 15 H 4.602446 3.722935 6.003896 4.926590 2.700769 16 H 4.922308 1.799877 5.562140 3.720738 1.080146 17 S 3.470502 4.217712 3.624180 3.390711 3.883677 18 O 3.993610 4.861706 3.397432 3.495845 4.775003 19 O 3.267021 4.899335 4.199452 4.316664 4.277617 11 12 13 14 15 11 C 0.000000 12 H 2.637461 0.000000 13 H 4.574170 2.493938 0.000000 14 H 1.080509 2.434707 4.763461 0.000000 15 H 1.080170 3.717589 5.562169 1.801371 0.000000 16 H 2.699713 4.925227 6.005702 3.723404 2.081308 17 S 4.449182 4.379439 4.107781 5.084333 4.896057 18 O 5.717513 5.357186 4.426120 6.376511 6.182947 19 O 3.849997 3.515226 3.810979 4.226775 4.446416 16 17 18 19 16 H 0.000000 17 S 4.538235 0.000000 18 O 5.584525 1.410544 0.000000 19 O 4.710109 1.409685 2.615881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634691 0.7829942 0.7641268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5047748892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113133492930E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 -0.000337275 -0.000092872 0.000332392 2 6 -0.000263130 -0.000070560 0.000274085 3 6 -0.000237595 -0.000051656 0.000244815 4 6 -0.000299551 -0.000044793 0.000273737 5 6 -0.000488776 -0.000064301 0.000468511 6 6 -0.000469282 -0.000079463 0.000464064 7 1 -0.000009327 -0.000004382 0.000012341 8 1 -0.000026596 -0.000008940 0.000025570 9 1 -0.000015681 -0.000006977 0.000016835 10 6 -0.000156007 -0.000042230 0.000179330 11 6 -0.000165455 -0.000003430 0.000127587 12 1 -0.000051738 -0.000000435 0.000054487 13 1 -0.000050029 -0.000005353 0.000047886 14 1 -0.000018170 0.000001045 0.000012944 15 1 0.000002248 -0.000002932 -0.000000964 16 1 -0.000011063 -0.000001906 0.000013030 17 16 0.001377837 0.000119722 -0.001432329 18 8 0.000147602 0.000222109 0.000028834 19 8 0.001071989 0.000137352 -0.001143155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432329 RMS 0.000379265 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 = 0.005033714 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.18635 # 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 0.452072 -0.380572 1.844358 2 6 0 -0.084214 0.794782 1.459526 3 6 0 -1.227224 0.870621 0.532405 4 6 0 -1.769477 -0.416893 0.021114 5 6 0 -1.112760 -1.654602 0.479731 6 6 0 -0.073139 -1.641771 1.336321 7 1 0 -1.348668 3.004725 0.548321 8 1 0 1.291374 -0.430641 2.538953 9 1 0 0.296884 1.743650 1.839614 10 6 0 -1.732344 2.064973 0.180821 11 6 0 -2.808298 -0.481140 -0.828242 12 1 0 -1.508016 -2.588978 0.078464 13 1 0 0.409992 -2.557865 1.672161 14 1 0 -3.203241 -1.410725 -1.212131 15 1 0 -3.331905 0.385999 -1.203299 16 1 0 -2.568970 2.186624 -0.491458 17 16 0 1.570457 0.365938 -1.005157 18 8 0 2.790269 0.608163 -0.340095 19 8 0 0.966822 -0.726949 -1.659014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.471183 1.473695 0.000000 4 C 2.874164 2.525331 1.487666 0.000000 5 C 2.435993 2.831499 2.528365 1.474290 0.000000 6 C 1.457591 2.439691 2.879290 2.471368 1.347117 7 H 4.047545 2.704254 2.137616 3.487478 4.665800 8 H 1.090594 2.135197 3.473162 3.963396 3.393867 9 H 2.129888 1.090896 2.189493 3.499248 3.922307 10 C 3.676918 2.442295 1.343590 2.487277 3.782654 11 C 4.216980 3.779219 2.485641 1.343385 2.441855 12 H 3.440550 3.922292 3.500533 2.188516 1.091009 13 H 2.184497 3.395540 3.966616 3.472722 2.134607 14 H 4.874901 4.661582 3.486057 2.136416 2.700367 15 H 4.918774 4.219626 2.770778 2.141263 3.452717 16 H 4.601438 3.452184 2.140196 2.771321 4.221229 17 S 3.150841 2.999417 3.231999 3.580673 3.672483 18 O 3.349118 3.396485 4.119513 4.687483 4.585395 19 O 3.557888 3.625691 3.488321 3.225880 3.124009 6 7 8 9 10 6 C 0.000000 7 H 4.882402 0.000000 8 H 2.185189 4.768037 0.000000 9 H 3.442571 2.442455 2.491110 0.000000 10 C 4.222333 1.079536 4.575123 2.640570 0.000000 11 C 3.676070 4.022027 5.305456 4.659324 2.942546 12 H 2.130323 5.615663 4.306855 5.013080 4.660478 13 H 1.088775 5.941238 2.460334 4.306259 5.308892 14 H 4.042960 5.102435 5.935719 5.613742 4.022975 15 H 4.602291 3.722785 6.003837 4.926525 2.700618 16 H 4.922048 1.799880 5.561989 3.720650 1.080139 17 S 3.494971 4.230577 3.643232 3.407756 3.898943 18 O 4.008949 4.864524 3.408037 3.501061 4.779924 19 O 3.300069 4.915203 4.220908 4.335098 4.297129 11 12 13 14 15 11 C 0.000000 12 H 2.637390 0.000000 13 H 4.574078 2.493911 0.000000 14 H 1.080500 2.434687 4.763457 0.000000 15 H 1.080168 3.717523 5.562050 1.801347 0.000000 16 H 2.699568 4.925120 6.005467 3.723250 2.081115 17 S 4.463444 4.402586 4.130779 5.097800 4.906406 18 O 5.724405 5.373281 4.442818 6.384239 6.186719 19 O 3.873259 3.551170 3.841750 4.249315 4.463786 16 17 18 19 16 H 0.000000 17 S 4.551224 0.000000 18 O 5.588907 1.410291 0.000000 19 O 4.727993 1.409364 2.616683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576484 0.7769644 0.7589342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0508628076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115052768055E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 -0.000320856 -0.000082918 0.000317408 2 6 -0.000249505 -0.000062850 0.000260269 3 6 -0.000221727 -0.000044554 0.000227960 4 6 -0.000271286 -0.000037501 0.000246486 5 6 -0.000433014 -0.000053959 0.000410173 6 6 -0.000429000 -0.000069892 0.000422121 7 1 -0.000009931 -0.000003731 0.000012930 8 1 -0.000025956 -0.000008061 0.000025464 9 1 -0.000015334 -0.000006302 0.000016614 10 6 -0.000153048 -0.000036025 0.000175077 11 6 -0.000158553 -0.000001634 0.000124141 12 1 -0.000044980 -0.000000584 0.000046088 13 1 -0.000045624 -0.000004562 0.000043211 14 1 -0.000016914 0.000001056 0.000012152 15 1 0.000000136 -0.000002277 0.000000847 16 1 -0.000010855 -0.000001534 0.000012688 17 16 0.001299009 0.000118061 -0.001353998 18 8 0.000121802 0.000193069 0.000021435 19 8 0.000985636 0.000104195 -0.001021069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353998 RMS 0.000351146 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 = 0.005475070 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.48957 # 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 0.444876 -0.382198 1.851494 2 6 0 -0.089841 0.793348 1.465440 3 6 0 -1.232100 0.869636 0.537500 4 6 0 -1.775295 -0.417599 0.026570 5 6 0 -1.122020 -1.655757 0.488643 6 6 0 -0.082629 -1.643299 1.345441 7 1 0 -1.351434 3.003839 0.551923 8 1 0 1.284302 -0.432682 2.545837 9 1 0 0.292735 1.742148 1.844118 10 6 0 -1.735826 2.064241 0.184775 11 6 0 -2.811937 -0.481196 -0.825509 12 1 0 -1.519684 -2.590156 0.089866 13 1 0 0.398327 -2.559724 1.683536 14 1 0 -3.207695 -1.410601 -1.208968 15 1 0 -3.332826 0.386362 -1.203365 16 1 0 -2.571921 2.186291 -0.488078 17 16 0 1.580936 0.366893 -1.016727 18 8 0 2.793125 0.611521 -0.339237 19 8 0 0.982948 -0.725587 -1.675786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347912 0.000000 3 C 2.471016 1.473651 0.000000 4 C 2.874154 2.525370 1.487644 0.000000 5 C 2.436078 2.831543 2.528263 1.474217 0.000000 6 C 1.457644 2.439610 2.879044 2.471211 1.347068 7 H 4.047328 2.704145 2.137585 3.487390 4.665669 8 H 1.090549 2.135106 3.473001 3.963341 3.393869 9 H 2.129799 1.090863 2.189440 3.499247 3.922320 10 C 3.676749 2.442241 1.343591 2.487190 3.782523 11 C 4.216987 3.779248 2.485644 1.343395 2.441805 12 H 3.440626 3.922340 3.500463 2.188458 1.090991 13 H 2.184490 3.395432 3.966384 3.472588 2.134567 14 H 4.874969 4.661637 3.486059 2.136441 2.700376 15 H 4.918728 4.219610 2.770779 2.141260 3.452652 16 H 4.601283 3.452137 2.140213 2.771231 4.221082 17 S 3.174659 3.022336 3.252929 3.601137 3.696379 18 O 3.361704 3.406086 4.127679 4.697166 4.599380 19 O 3.584570 3.650389 3.514230 3.255884 3.159249 6 7 8 9 10 6 C 0.000000 7 H 4.882154 0.000000 8 H 2.185187 4.767859 0.000000 9 H 3.442503 2.442319 2.491085 0.000000 10 C 4.222092 1.079537 4.574978 2.640497 0.000000 11 C 3.675954 4.021922 5.305423 4.659308 2.942438 12 H 2.130290 5.615566 4.306835 5.013094 4.660379 13 H 1.088788 5.940997 2.460248 4.306162 5.308667 14 H 4.042919 5.102325 5.935734 5.613748 4.022865 15 H 4.602143 3.722652 6.003768 4.926459 2.700485 16 H 4.921802 1.799882 5.561846 3.720572 1.080131 17 S 3.519681 4.244166 3.663219 3.425671 3.914781 18 O 4.023968 4.867723 3.419146 3.506751 4.785017 19 O 3.332486 4.931597 4.242489 4.353829 4.317009 11 12 13 14 15 11 C 0.000000 12 H 2.637336 0.000000 13 H 4.573989 2.493887 0.000000 14 H 1.080490 2.434687 4.763450 0.000000 15 H 1.080165 3.717471 5.561935 1.801323 0.000000 16 H 2.699436 4.925005 6.005243 3.723107 2.080951 17 S 4.478075 4.425216 4.153922 5.111500 4.917344 18 O 5.731249 5.388432 4.459088 6.391812 6.190695 19 O 3.896646 3.585710 3.871806 4.271845 4.481687 16 17 18 19 16 H 0.000000 17 S 4.564637 0.000000 18 O 5.593370 1.410049 0.000000 19 O 4.746239 1.409064 2.617435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519322 0.7709916 0.7536596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6002245653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000481 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116818423953E-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 -0.000305097 -0.000073427 0.000303718 2 6 -0.000239972 -0.000055457 0.000251521 3 6 -0.000208336 -0.000037902 0.000214425 4 6 -0.000246160 -0.000030788 0.000222838 5 6 -0.000382564 -0.000044808 0.000358541 6 6 -0.000390335 -0.000060849 0.000382048 7 1 -0.000010315 -0.000003132 0.000013288 8 1 -0.000025281 -0.000007197 0.000025295 9 1 -0.000015486 -0.000005532 0.000017082 10 6 -0.000148532 -0.000030279 0.000169551 11 6 -0.000150501 0.000000437 0.000119590 12 1 -0.000038923 -0.000000730 0.000038766 13 1 -0.000041222 -0.000003938 0.000038661 14 1 -0.000015540 0.000001087 0.000011200 15 1 -0.000001551 -0.000001623 0.000002273 16 1 -0.000010294 -0.000001188 0.000012023 17 16 0.001226631 0.000114172 -0.001281332 18 8 0.000097235 0.000167314 0.000013791 19 8 0.000906246 0.000073840 -0.000913277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281332 RMS 0.000325825 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 = 0.006070445 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.79279 # 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 0.437450 -0.383759 1.858907 2 6 0 -0.095745 0.791981 1.471686 3 6 0 -1.237085 0.868732 0.542720 4 6 0 -1.781030 -0.418217 0.031923 5 6 0 -1.130883 -1.656791 0.497072 6 6 0 -0.091964 -1.644727 1.354381 7 1 0 -1.354528 3.003016 0.555905 8 1 0 1.276817 -0.434667 2.553221 9 1 0 0.288117 1.740692 1.849188 10 6 0 -1.739474 2.063582 0.188916 11 6 0 -2.815663 -0.481194 -0.822657 12 1 0 -1.530551 -2.591165 0.100293 13 1 0 0.386958 -2.561464 1.694546 14 1 0 -3.212112 -1.410411 -1.205828 15 1 0 -3.334121 0.386748 -1.202955 16 1 0 -2.574926 2.186031 -0.484650 17 16 0 1.591604 0.367849 -1.028658 18 8 0 2.795839 0.614726 -0.338399 19 8 0 0.999046 -0.724601 -1.692057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.470859 1.473610 0.000000 4 C 2.874145 2.525407 1.487624 0.000000 5 C 2.436159 2.831583 2.528167 1.474151 0.000000 6 C 1.457693 2.439533 2.878814 2.471066 1.347024 7 H 4.047128 2.704046 2.137554 3.487305 4.665541 8 H 1.090505 2.135019 3.472846 3.963287 3.393870 9 H 2.129715 1.090830 2.189387 3.499244 3.922329 10 C 3.676594 2.442194 1.343592 2.487107 3.782396 11 C 4.216992 3.779277 2.485651 1.343405 2.441761 12 H 3.440697 3.922380 3.500392 2.188405 1.090974 13 H 2.184482 3.395329 3.966164 3.472462 2.134530 14 H 4.875030 4.661690 3.486064 2.136462 2.700386 15 H 4.918681 4.219597 2.770785 2.141258 3.452594 16 H 4.601140 3.452096 2.140230 2.771142 4.220939 17 S 3.199222 3.046105 3.274384 3.621794 3.720074 18 O 3.374482 3.416005 4.135863 4.706574 4.612694 19 O 3.611220 3.675304 3.540228 3.285544 3.193409 6 7 8 9 10 6 C 0.000000 7 H 4.881920 0.000000 8 H 2.185183 4.767694 0.000000 9 H 3.442435 2.442197 2.491059 0.000000 10 C 4.221866 1.079537 4.574843 2.640433 0.000000 11 C 3.675845 4.021823 5.305384 4.659290 2.942337 12 H 2.130261 5.615463 4.306815 5.013100 4.660276 13 H 1.088800 5.940767 2.460170 4.306069 5.308454 14 H 4.042882 5.102221 5.935740 5.613749 4.022761 15 H 4.602004 3.722530 6.003693 4.926393 2.700366 16 H 4.921569 1.799885 5.561712 3.720503 1.080123 17 S 3.544536 4.258478 3.684152 3.444674 3.931167 18 O 4.038569 4.871268 3.430760 3.513119 4.790230 19 O 3.364182 4.948512 4.264224 4.373043 4.337224 11 12 13 14 15 11 C 0.000000 12 H 2.637295 0.000000 13 H 4.573906 2.493866 0.000000 14 H 1.080480 2.434702 4.763444 0.000000 15 H 1.080162 3.717430 5.561825 1.801299 0.000000 16 H 2.699313 4.924884 6.005028 3.722970 2.080807 17 S 4.493029 4.447262 4.177067 5.125357 4.928844 18 O 5.737988 5.402577 4.474791 6.399148 6.194824 19 O 3.920090 3.618762 3.901000 4.294253 4.500072 16 17 18 19 16 H 0.000000 17 S 4.578395 0.000000 18 O 5.597812 1.409819 0.000000 19 O 4.764754 1.408783 2.618140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463061 0.7650797 0.7483215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1530767640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118446666417E-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=5.70D-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=7.95D-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=4.68D-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 -0.000290350 -0.000064495 0.000291542 2 6 -0.000233475 -0.000048367 0.000246430 3 6 -0.000196848 -0.000031675 0.000203457 4 6 -0.000223628 -0.000024579 0.000202186 5 6 -0.000336758 -0.000036671 0.000312661 6 6 -0.000353773 -0.000052373 0.000344443 7 1 -0.000010551 -0.000002585 0.000013485 8 1 -0.000024638 -0.000006369 0.000025121 9 1 -0.000015980 -0.000004705 0.000018005 10 6 -0.000143045 -0.000024955 0.000163323 11 6 -0.000141868 0.000002638 0.000114512 12 1 -0.000033452 -0.000000858 0.000032341 13 1 -0.000036935 -0.000003452 0.000034339 14 1 -0.000014120 0.000001131 0.000010178 15 1 -0.000002919 -0.000000981 0.000003412 16 1 -0.000009485 -0.000000869 0.000011168 17 16 0.001160003 0.000108176 -0.001213745 18 8 0.000073816 0.000144551 0.000006049 19 8 0.000834005 0.000046439 -0.000818908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213745 RMS 0.000303094 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 = 0.006818187 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.09600 # 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 0.429796 -0.385237 1.866612 2 6 0 -0.101980 0.790694 1.478344 3 6 0 -1.242191 0.867916 0.548094 4 6 0 -1.786668 -0.418741 0.037176 5 6 0 -1.139309 -1.657698 0.504996 6 6 0 -0.101086 -1.646041 1.363091 7 1 0 -1.357933 3.002267 0.560249 8 1 0 1.268913 -0.436574 2.561127 9 1 0 0.282909 1.739295 1.854979 10 6 0 -1.743259 2.063005 0.193221 11 6 0 -2.819445 -0.481124 -0.819703 12 1 0 -1.540563 -2.592004 0.109708 13 1 0 0.375988 -2.563068 1.705097 14 1 0 -3.216435 -1.410147 -1.202757 15 1 0 -3.335770 0.387170 -1.202081 16 1 0 -2.577909 2.185854 -0.481252 17 16 0 1.602443 0.368779 -1.040941 18 8 0 2.798381 0.617778 -0.337591 19 8 0 1.015090 -0.724011 -1.707844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.470713 1.473570 0.000000 4 C 2.874138 2.525445 1.487608 0.000000 5 C 2.436236 2.831622 2.528076 1.474091 0.000000 6 C 1.457737 2.439459 2.878597 2.470931 1.346986 7 H 4.046943 2.703955 2.137522 3.487222 4.665418 8 H 1.090460 2.134937 3.472699 3.963234 3.393870 9 H 2.129635 1.090796 2.189333 3.499239 3.922336 10 C 3.676452 2.442153 1.343593 2.487026 3.782273 11 C 4.216996 3.779306 2.485660 1.343414 2.441723 12 H 3.440763 3.922414 3.500323 2.188356 1.090956 13 H 2.184475 3.395231 3.965957 3.472345 2.134494 14 H 4.875086 4.661741 3.486070 2.136482 2.700398 15 H 4.918636 4.219587 2.770795 2.141254 3.452541 16 H 4.601007 3.452059 2.140247 2.771055 4.220799 17 S 3.224516 3.070809 3.296378 3.642608 3.743492 18 O 3.387439 3.426312 4.144059 4.715664 4.625273 19 O 3.637866 3.700536 3.566343 3.314835 3.226433 6 7 8 9 10 6 C 0.000000 7 H 4.881699 0.000000 8 H 2.185177 4.767542 0.000000 9 H 3.442369 2.442086 2.491035 0.000000 10 C 4.221653 1.079537 4.574719 2.640376 0.000000 11 C 3.675744 4.021728 5.305343 4.659268 2.942241 12 H 2.130237 5.615356 4.306796 5.013100 4.660169 13 H 1.088810 5.940549 2.460098 4.305979 5.308252 14 H 4.042848 5.102119 5.935740 5.613745 4.022659 15 H 4.601873 3.722416 6.003616 4.926327 2.700256 16 H 4.921349 1.799889 5.561586 3.720440 1.080114 17 S 3.569436 4.273511 3.706039 3.464944 3.948073 18 O 4.052666 4.875126 3.442890 3.520336 4.795512 19 O 3.395089 4.965947 4.286158 4.392911 4.357751 11 12 13 14 15 11 C 0.000000 12 H 2.637264 0.000000 13 H 4.573828 2.493846 0.000000 14 H 1.080470 2.434728 4.763438 0.000000 15 H 1.080157 3.717398 5.561721 1.801275 0.000000 16 H 2.699196 4.924759 6.004823 3.722836 2.080676 17 S 4.508255 4.468637 4.200076 5.139293 4.940876 18 O 5.744561 5.415645 4.489805 6.406168 6.199059 19 O 3.943532 3.650241 3.929217 4.316445 4.518905 16 17 18 19 16 H 0.000000 17 S 4.592424 0.000000 18 O 5.602142 1.409599 0.000000 19 O 4.783459 1.408521 2.618800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407565 0.7592332 0.7429397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7097156556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119952568940E-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=1.46D-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 -0.000276797 -0.000056190 0.000280874 2 6 -0.000229116 -0.000041605 0.000243812 3 6 -0.000186797 -0.000025856 0.000194435 4 6 -0.000203258 -0.000018836 0.000184034 5 6 -0.000295051 -0.000029398 0.000271741 6 6 -0.000319607 -0.000044448 0.000309667 7 1 -0.000010692 -0.000002094 0.000013571 8 1 -0.000024070 -0.000005591 0.000024966 9 1 -0.000016695 -0.000003877 0.000019184 10 6 -0.000137037 -0.000020028 0.000156816 11 6 -0.000133095 0.000004867 0.000109307 12 1 -0.000028475 -0.000000941 0.000026684 13 1 -0.000032842 -0.000003065 0.000030314 14 1 -0.000012705 0.000001192 0.000009154 15 1 -0.000004049 -0.000000368 0.000004347 16 1 -0.000008503 -0.000000579 0.000010234 17 16 0.001098385 0.000100251 -0.001150621 18 8 0.000051541 0.000124512 -0.000001640 19 8 0.000768863 0.000022053 -0.000736879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150621 RMS 0.000282715 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 = 0.007704582 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.39921 # 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 0.421919 -0.386615 1.874622 2 6 0 -0.108588 0.789501 1.485477 3 6 0 -1.247424 0.867200 0.553642 4 6 0 -1.792193 -0.419161 0.042331 5 6 0 -1.147258 -1.658470 0.512389 6 6 0 -0.109941 -1.647226 1.371531 7 1 0 -1.361634 3.001606 0.564946 8 1 0 1.260584 -0.438384 2.569583 9 1 0 0.277015 1.737970 1.861613 10 6 0 -1.747159 2.062522 0.197671 11 6 0 -2.823258 -0.480976 -0.816662 12 1 0 -1.549660 -2.592673 0.118073 13 1 0 0.365504 -2.564522 1.715111 14 1 0 -3.220616 -1.409797 -1.199793 15 1 0 -3.337764 0.387640 -1.200745 16 1 0 -2.580812 2.185769 -0.477949 17 16 0 1.613428 0.369654 -1.053555 18 8 0 2.800719 0.620678 -0.336823 19 8 0 1.031060 -0.723830 -1.723170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347635 0.000000 3 C 2.470577 1.473534 0.000000 4 C 2.874133 2.525482 1.487594 0.000000 5 C 2.436311 2.831660 2.527992 1.474035 0.000000 6 C 1.457777 2.439390 2.878393 2.470807 1.346951 7 H 4.046771 2.703869 2.137489 3.487141 4.665300 8 H 1.090416 2.134857 3.472559 3.963182 3.393871 9 H 2.129560 1.090762 2.189279 3.499232 3.922341 10 C 3.676321 2.442118 1.343594 2.486948 3.782156 11 C 4.217000 3.779337 2.485671 1.343423 2.441689 12 H 3.440826 3.922446 3.500255 2.188312 1.090939 13 H 2.184469 3.395138 3.965761 3.472236 2.134460 14 H 4.875140 4.661792 3.486077 2.136498 2.700411 15 H 4.918595 4.219580 2.770807 2.141251 3.452493 16 H 4.600885 3.452028 2.140263 2.770970 4.220666 17 S 3.250517 3.096497 3.318902 3.663530 3.766544 18 O 3.400562 3.437054 4.152248 4.724390 4.637046 19 O 3.664543 3.726175 3.592595 3.343736 3.258273 6 7 8 9 10 6 C 0.000000 7 H 4.881490 0.000000 8 H 2.185169 4.767402 0.000000 9 H 3.442305 2.441985 2.491012 0.000000 10 C 4.221452 1.079537 4.574605 2.640325 0.000000 11 C 3.675652 4.021636 5.305302 4.659245 2.942149 12 H 2.130216 5.615247 4.306777 5.013096 4.660062 13 H 1.088819 5.940342 2.460031 4.305894 5.308060 14 H 4.042818 5.102018 5.935738 5.613739 4.022559 15 H 4.601752 3.722307 6.003539 4.926261 2.700152 16 H 4.921141 1.799892 5.561469 3.720382 1.080105 17 S 3.594280 4.289255 3.728881 3.486616 3.965465 18 O 4.066178 4.879261 3.455550 3.528533 4.800812 19 O 3.425159 4.983907 4.308350 4.413582 4.378571 11 12 13 14 15 11 C 0.000000 12 H 2.637242 0.000000 13 H 4.573756 2.493828 0.000000 14 H 1.080459 2.434760 4.763435 0.000000 15 H 1.080152 3.717372 5.561625 1.801251 0.000000 16 H 2.699081 4.924634 6.004627 3.722702 2.080548 17 S 4.523701 4.489234 4.222820 5.153233 4.953412 18 O 5.750913 5.427555 4.504020 6.412801 6.203357 19 O 3.966926 3.680063 3.956372 4.338343 4.538162 16 17 18 19 16 H 0.000000 17 S 4.606652 0.000000 18 O 5.606273 1.409389 0.000000 19 O 4.802287 1.408277 2.619418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352727 0.7534582 0.7375347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2705180185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121349901190E-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=8.88D-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 -0.000264461 -0.000048545 0.000271533 2 6 -0.000226147 -0.000035220 0.000242683 3 6 -0.000177811 -0.000020442 0.000186849 4 6 -0.000184722 -0.000013536 0.000167984 5 6 -0.000257027 -0.000022871 0.000235182 6 6 -0.000287962 -0.000037036 0.000277824 7 1 -0.000010774 -0.000001660 0.000013572 8 1 -0.000023600 -0.000004880 0.000024825 9 1 -0.000017547 -0.000003110 0.000020450 10 6 -0.000130820 -0.000015480 0.000150307 11 6 -0.000124501 0.000007058 0.000104239 12 1 -0.000023920 -0.000000940 0.000021697 13 1 -0.000028999 -0.000002735 0.000026617 14 1 -0.000011336 0.000001276 0.000008177 15 1 -0.000004991 0.000000197 0.000005132 16 1 -0.000007408 -0.000000319 0.000009309 17 16 0.001041078 0.000090636 -0.001091209 18 8 0.000030379 0.000106939 -0.000009197 19 8 0.000710568 0.000000668 -0.000665975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091209 RMS 0.000264423 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 = 0.008713946 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.70242 # 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 0.413824 -0.387879 1.882948 2 6 0 -0.115595 0.788412 1.493128 3 6 0 -1.252783 0.866590 0.559376 4 6 0 -1.797587 -0.419472 0.047385 5 6 0 -1.154688 -1.659100 0.519228 6 6 0 -0.118483 -1.648270 1.379668 7 1 0 -1.365620 3.001040 0.569985 8 1 0 1.251820 -0.440079 2.578613 9 1 0 0.270365 1.736729 1.869179 10 6 0 -1.751152 2.062140 0.202249 11 6 0 -2.827081 -0.480743 -0.813543 12 1 0 -1.557787 -2.593167 0.125350 13 1 0 0.355579 -2.565812 1.724528 14 1 0 -3.224619 -1.409357 -1.196961 15 1 0 -3.340094 0.388165 -1.198944 16 1 0 -2.583582 2.185785 -0.474789 17 16 0 1.624530 0.370444 -1.066471 18 8 0 2.802823 0.623429 -0.336102 19 8 0 1.046943 -0.724066 -1.738070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347556 0.000000 3 C 2.470449 1.473500 0.000000 4 C 2.874131 2.525521 1.487583 0.000000 5 C 2.436383 2.831697 2.527914 1.473985 0.000000 6 C 1.457815 2.439324 2.878201 2.470691 1.346921 7 H 4.046612 2.703789 2.137456 3.487064 4.665188 8 H 1.090373 2.134782 3.472426 3.963133 3.393871 9 H 2.129491 1.090727 2.189225 3.499223 3.922346 10 C 3.676202 2.442088 1.343596 2.486873 3.782046 11 C 4.217007 3.779370 2.485684 1.343431 2.441660 12 H 3.440886 3.922475 3.500190 2.188271 1.090922 13 H 2.184463 3.395051 3.965576 3.472133 2.134427 14 H 4.875194 4.661844 3.486085 2.136512 2.700424 15 H 4.918557 4.219578 2.770820 2.141248 3.452450 16 H 4.600773 3.452000 2.140279 2.770888 4.220539 17 S 3.277184 3.123184 3.341926 3.684498 3.789135 18 O 3.413832 3.448256 4.160403 4.732704 4.647949 19 O 3.691291 3.752296 3.619004 3.372236 3.288900 6 7 8 9 10 6 C 0.000000 7 H 4.881293 0.000000 8 H 2.185160 4.767272 0.000000 9 H 3.442243 2.441891 2.490993 0.000000 10 C 4.221263 1.079536 4.574500 2.640280 0.000000 11 C 3.675568 4.021546 5.305263 4.659222 2.942058 12 H 2.130198 5.615139 4.306760 5.013091 4.659956 13 H 1.088828 5.940146 2.459969 4.305815 5.307879 14 H 4.042793 5.101919 5.935736 5.613731 4.022459 15 H 4.601640 3.722200 6.003466 4.926197 2.700050 16 H 4.920945 1.799896 5.561361 3.720329 1.080096 17 S 3.618963 4.305696 3.752665 3.509777 3.983304 18 O 4.079034 4.883641 3.468750 3.537803 4.806080 19 O 3.454368 5.002399 4.330862 4.435181 4.399672 11 12 13 14 15 11 C 0.000000 12 H 2.637227 0.000000 13 H 4.573690 2.493810 0.000000 14 H 1.080449 2.434798 4.763433 0.000000 15 H 1.080147 3.717353 5.561534 1.801228 0.000000 16 H 2.698966 4.924511 6.004443 3.722567 2.080420 17 S 4.539309 4.508943 4.245175 5.167103 4.966422 18 O 5.756993 5.438231 4.517351 6.418984 6.207679 19 O 3.990241 3.708165 3.982410 4.359892 4.557829 16 17 18 19 16 H 0.000000 17 S 4.621012 0.000000 18 O 5.610130 1.409190 0.000000 19 O 4.821185 1.408050 2.619995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298472 0.7477616 0.7321259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8359221768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122650951310E-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 -0.000253238 -0.000041592 0.000263192 2 6 -0.000223937 -0.000029263 0.000242224 3 6 -0.000169594 -0.000015429 0.000180272 4 6 -0.000167776 -0.000008677 0.000153716 5 6 -0.000222363 -0.000016990 0.000202488 6 6 -0.000258842 -0.000030079 0.000248886 7 1 -0.000010821 -0.000001288 0.000013505 8 1 -0.000023231 -0.000004247 0.000024665 9 1 -0.000018467 -0.000002465 0.000021667 10 6 -0.000124610 -0.000011302 0.000143965 11 6 -0.000116294 0.000009164 0.000099445 12 1 -0.000019734 -0.000000815 0.000017319 13 1 -0.000025434 -0.000002416 0.000023257 14 1 -0.000010038 0.000001390 0.000007274 15 1 -0.000005783 0.000000691 0.000005813 16 1 -0.000006241 -0.000000090 0.000008460 17 16 0.000987267 0.000079594 -0.001034704 18 8 0.000010425 0.000091618 -0.000016522 19 8 0.000658709 -0.000017805 -0.000604921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034704 RMS 0.000247928 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 = 0.009813835 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.00563 # 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 0.405517 -0.389017 1.891593 2 6 0 -0.123016 0.787437 1.501320 3 6 0 -1.258263 0.866096 0.565299 4 6 0 -1.802833 -0.419667 0.052332 5 6 0 -1.161565 -1.659582 0.525493 6 6 0 -0.126675 -1.649164 1.387478 7 1 0 -1.369877 3.000579 0.575356 8 1 0 1.242621 -0.441647 2.588230 9 1 0 0.262916 1.735584 1.877730 10 6 0 -1.755219 2.061867 0.206941 11 6 0 -2.830898 -0.480419 -0.810350 12 1 0 -1.564896 -2.593486 0.131510 13 1 0 0.346268 -2.566928 1.733306 14 1 0 -3.228415 -1.408819 -1.194275 15 1 0 -3.342756 0.388752 -1.196677 16 1 0 -2.586184 2.185908 -0.471806 17 16 0 1.635713 0.371120 -1.079647 18 8 0 2.804665 0.626039 -0.335436 19 8 0 1.062736 -0.724719 -1.752586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347481 0.000000 3 C 2.470329 1.473468 0.000000 4 C 2.874131 2.525560 1.487575 0.000000 5 C 2.436454 2.831736 2.527842 1.473939 0.000000 6 C 1.457850 2.439262 2.878020 2.470584 1.346894 7 H 4.046463 2.703713 2.137423 3.486989 4.665082 8 H 1.090329 2.134710 3.472300 3.963087 3.393871 9 H 2.129426 1.090692 2.189171 3.499215 3.922351 10 C 3.676093 2.442063 1.343597 2.486801 3.781942 11 C 4.217017 3.779405 2.485698 1.343439 2.441635 12 H 3.440944 3.922504 3.500129 2.188235 1.090905 13 H 2.184458 3.394968 3.965402 3.472037 2.134396 14 H 4.875247 4.661897 3.486092 2.136524 2.700436 15 H 4.918524 4.219580 2.770835 2.141244 3.452411 16 H 4.600670 3.451976 2.140295 2.770808 4.220419 17 S 3.304460 3.150848 3.365405 3.705445 3.811167 18 O 3.427231 3.459920 4.168494 4.740560 4.657923 19 O 3.718155 3.778960 3.645590 3.400335 3.318303 6 7 8 9 10 6 C 0.000000 7 H 4.881107 0.000000 8 H 2.185149 4.767151 0.000000 9 H 3.442186 2.441803 2.490977 0.000000 10 C 4.221086 1.079537 4.574403 2.640239 0.000000 11 C 3.675491 4.021457 5.305225 4.659198 2.941969 12 H 2.130183 5.615033 4.306743 5.013085 4.659852 13 H 1.088836 5.939961 2.459912 4.305741 5.307709 14 H 4.042772 5.101819 5.935734 5.613722 4.022360 15 H 4.601536 3.722095 6.003396 4.926135 2.699950 16 H 4.920761 1.799901 5.561260 3.720280 1.080087 17 S 3.643386 4.322807 3.777358 3.534460 4.001544 18 O 4.091178 4.888229 3.482493 3.548194 4.811270 19 O 3.482715 5.021431 4.353754 4.457802 4.421050 11 12 13 14 15 11 C 0.000000 12 H 2.637217 0.000000 13 H 4.573630 2.493793 0.000000 14 H 1.080438 2.434838 4.763434 0.000000 15 H 1.080141 3.717339 5.561451 1.801206 0.000000 16 H 2.698850 4.924390 6.004268 3.722430 2.080290 17 S 4.555025 4.527658 4.267025 5.180837 4.979875 18 O 5.762757 5.447609 4.529729 6.424665 6.211990 19 O 4.013463 3.734509 4.007307 4.381060 4.577905 16 17 18 19 16 H 0.000000 17 S 4.635444 0.000000 18 O 5.613648 1.409001 0.000000 19 O 4.840120 1.407840 2.620530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244767 0.7421509 0.7267315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4063918934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123866373248E-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=2.04D-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=4.59D-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 -0.000242930 -0.000035350 0.000255446 2 6 -0.000221957 -0.000023778 0.000241746 3 6 -0.000161906 -0.000010821 0.000174362 4 6 -0.000152233 -0.000004257 0.000140955 5 6 -0.000190826 -0.000011675 0.000173280 6 6 -0.000232140 -0.000023516 0.000222679 7 1 -0.000010844 -0.000000980 0.000013376 8 1 -0.000022951 -0.000003700 0.000024445 9 1 -0.000019402 -0.000001992 0.000022727 10 6 -0.000118541 -0.000007477 0.000137872 11 6 -0.000108602 0.000011150 0.000094985 12 1 -0.000015879 -0.000000529 0.000013505 13 1 -0.000022162 -0.000002073 0.000020222 14 1 -0.000008825 0.000001541 0.000006462 15 1 -0.000006437 0.000001094 0.000006413 16 1 -0.000005035 0.000000108 0.000007730 17 16 0.000936123 0.000067403 -0.000980218 18 8 -0.000008218 0.000078343 -0.000023559 19 8 0.000612767 -0.000033491 -0.000552428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980218 RMS 0.000232924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010974731 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.30883 # 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 0.397010 -0.390021 1.900550 2 6 0 -0.130851 0.786584 1.510057 3 6 0 -1.263855 0.865722 0.571409 4 6 0 -1.807917 -0.419740 0.057169 5 6 0 -1.167863 -1.659911 0.531174 6 6 0 -0.134490 -1.649899 1.394943 7 1 0 -1.374392 3.000230 0.581048 8 1 0 1.232992 -0.443076 2.598436 9 1 0 0.254651 1.734542 1.887284 10 6 0 -1.759345 2.061709 0.211738 11 6 0 -2.834698 -0.479999 -0.807087 12 1 0 -1.570955 -2.593625 0.136541 13 1 0 0.337609 -2.567862 1.741422 14 1 0 -3.231990 -1.408182 -1.191742 15 1 0 -3.345745 0.389406 -1.193942 16 1 0 -2.588593 2.186143 -0.469019 17 16 0 1.646941 0.371652 -1.093033 18 8 0 2.806220 0.628518 -0.334831 19 8 0 1.078447 -0.725782 -1.766771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470218 1.473439 0.000000 4 C 2.874133 2.525600 1.487568 0.000000 5 C 2.436522 2.831775 2.527777 1.473898 0.000000 6 C 1.457884 2.439204 2.877850 2.470484 1.346869 7 H 4.046325 2.703642 2.137390 3.486917 4.664982 8 H 1.090287 2.134643 3.472180 3.963043 3.393872 9 H 2.129368 1.090658 2.189117 3.499206 3.922358 10 C 3.675993 2.442041 1.343599 2.486733 3.781844 11 C 4.217029 3.779442 2.485712 1.343447 2.441613 12 H 3.441001 3.922533 3.500071 2.188201 1.090889 13 H 2.184455 3.394892 3.965237 3.471947 2.134366 14 H 4.875301 4.661950 3.486100 2.136534 2.700449 15 H 4.918496 4.219586 2.770849 2.141240 3.452375 16 H 4.600576 3.451956 2.140312 2.770732 4.220307 17 S 3.332268 3.179433 3.389278 3.726300 3.832547 18 O 3.440733 3.472029 4.176488 4.747923 4.666927 19 O 3.745175 3.806213 3.672376 3.428048 3.346499 6 7 8 9 10 6 C 0.000000 7 H 4.880930 0.000000 8 H 2.185137 4.767039 0.000000 9 H 3.442132 2.441721 2.490965 0.000000 10 C 4.220919 1.079537 4.574314 2.640202 0.000000 11 C 3.675422 4.021369 5.305191 4.659174 2.941882 12 H 2.130170 5.614930 4.306728 5.013079 4.659751 13 H 1.088843 5.939786 2.459858 4.305674 5.307548 14 H 4.042756 5.101720 5.935734 5.613713 4.022261 15 H 4.601440 3.721991 6.003331 4.926073 2.699851 16 H 4.920589 1.799906 5.561167 3.720234 1.080077 17 S 3.667450 4.340555 3.802903 3.560650 4.020137 18 O 4.102570 4.892992 3.496772 3.559718 4.816342 19 O 3.510220 5.041015 4.377080 4.481512 4.442709 11 12 13 14 15 11 C 0.000000 12 H 2.637214 0.000000 13 H 4.573576 2.493776 0.000000 14 H 1.080428 2.434882 4.763438 0.000000 15 H 1.080134 3.717330 5.561374 1.801185 0.000000 16 H 2.698735 4.924274 6.004104 3.722293 2.080158 17 S 4.570795 4.545281 4.288266 5.194374 4.993737 18 O 5.768171 5.455645 4.541113 6.429807 6.216262 19 O 4.036596 3.759091 4.031068 4.401840 4.598396 16 17 18 19 16 H 0.000000 17 S 4.649894 0.000000 18 O 5.616779 1.408821 0.000000 19 O 4.859079 1.407647 2.621026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191622 0.7366333 0.7213666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9823707231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125005091389E-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=2.03D-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=7.85D-07 Max=8.71D-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=8.69D-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 -0.000233274 -0.000029820 0.000247860 2 6 -0.000219768 -0.000018796 0.000240693 3 6 -0.000154559 -0.000006616 0.000168816 4 6 -0.000137958 -0.000000284 0.000129480 5 6 -0.000162225 -0.000006853 0.000147232 6 6 -0.000207707 -0.000017302 0.000198971 7 1 -0.000010851 -0.000000738 0.000013187 8 1 -0.000022737 -0.000003245 0.000024117 9 1 -0.000020301 -0.000001720 0.000023543 10 6 -0.000112685 -0.000003995 0.000132051 11 6 -0.000101478 0.000012992 0.000090853 12 1 -0.000012333 -0.000000056 0.000010224 13 1 -0.000019182 -0.000001678 0.000017496 14 1 -0.000007712 0.000001730 0.000005749 15 1 -0.000006961 0.000001388 0.000006952 16 1 -0.000003822 0.000000277 0.000007146 17 16 0.000886820 0.000054347 -0.000926852 18 8 -0.000025423 0.000066925 -0.000030271 19 8 0.000572155 -0.000046555 -0.000507246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926852 RMS 0.000219105 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 = 0.012171814 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.61203 # 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 0.388319 -0.390883 1.909805 2 6 0 -0.139088 0.785857 1.519325 3 6 0 -1.269548 0.865472 0.577697 4 6 0 -1.812829 -0.419689 0.061892 5 6 0 -1.173569 -1.660082 0.536268 6 6 0 -0.141909 -1.650471 1.402053 7 1 0 -1.379154 2.999996 0.587050 8 1 0 1.222946 -0.444360 2.609213 9 1 0 0.245574 1.733608 1.897828 10 6 0 -1.763518 2.061669 0.216633 11 6 0 -2.838474 -0.479481 -0.803754 12 1 0 -1.575955 -2.593583 0.140452 13 1 0 0.329624 -2.568608 1.748863 14 1 0 -3.235337 -1.407442 -1.189358 15 1 0 -3.349058 0.390130 -1.190741 16 1 0 -2.590797 2.186496 -0.466429 17 16 0 1.658173 0.372014 -1.106572 18 8 0 2.807468 0.630879 -0.334296 19 8 0 1.094095 -0.727243 -1.780680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.470114 1.473412 0.000000 4 C 2.874137 2.525640 1.487564 0.000000 5 C 2.436589 2.831814 2.527717 1.473859 0.000000 6 C 1.457915 2.439150 2.877690 2.470390 1.346848 7 H 4.046196 2.703574 2.137357 3.486848 4.664887 8 H 1.090245 2.134579 3.472066 3.963002 3.393872 9 H 2.129315 1.090625 2.189064 3.499196 3.922366 10 C 3.675901 2.442023 1.343601 2.486667 3.781751 11 C 4.217043 3.779479 2.485726 1.343453 2.441595 12 H 3.441056 3.922561 3.500018 2.188172 1.090874 13 H 2.184452 3.394821 3.965083 3.471862 2.134337 14 H 4.875355 4.662004 3.486108 2.136542 2.700463 15 H 4.918470 4.219593 2.770863 2.141236 3.452344 16 H 4.600490 3.451940 2.140328 2.770660 4.220202 17 S 3.360517 3.208854 3.413475 3.746993 3.853194 18 O 3.454313 3.484554 4.184355 4.754767 4.674938 19 O 3.772392 3.834089 3.699390 3.455411 3.373534 6 7 8 9 10 6 C 0.000000 7 H 4.880763 0.000000 8 H 2.185125 4.766933 0.000000 9 H 3.442082 2.441642 2.490958 0.000000 10 C 4.220761 1.079537 4.574231 2.640169 0.000000 11 C 3.675359 4.021282 5.305159 4.659149 2.941797 12 H 2.130160 5.614829 4.306714 5.013075 4.659652 13 H 1.088851 5.939619 2.459808 4.305614 5.307395 14 H 4.042743 5.101622 5.935736 5.613703 4.022163 15 H 4.601351 3.721890 6.003269 4.926010 2.699756 16 H 4.920426 1.799911 5.561081 3.720191 1.080068 17 S 3.691062 4.358898 3.829223 3.588285 4.039032 18 O 4.113185 4.897897 3.511566 3.572351 4.821265 19 O 3.536926 5.061167 4.400885 4.506351 4.464666 11 12 13 14 15 11 C 0.000000 12 H 2.637216 0.000000 13 H 4.573527 2.493761 0.000000 14 H 1.080417 2.434928 4.763444 0.000000 15 H 1.080128 3.717325 5.561304 1.801166 0.000000 16 H 2.698623 4.924161 6.003948 3.722156 2.080028 17 S 4.586565 4.561734 4.308806 5.207664 5.007971 18 O 5.773211 5.462320 4.551481 6.434391 6.220472 19 O 4.059663 3.781949 4.053728 4.422252 4.619324 16 17 18 19 16 H 0.000000 17 S 4.664320 0.000000 18 O 5.619491 1.408652 0.000000 19 O 4.878069 1.407471 2.621483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139084 0.7312146 0.7160437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5642375051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126074290335E-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=8.67D-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 -0.000223986 -0.000024994 0.000240030 2 6 -0.000217012 -0.000014329 0.000238628 3 6 -0.000147399 -0.000002819 0.000163388 4 6 -0.000124847 0.000003248 0.000119099 5 6 -0.000136418 -0.000002471 0.000124075 6 6 -0.000185347 -0.000011406 0.000177492 7 1 -0.000010842 -0.000000559 0.000012937 8 1 -0.000022552 -0.000002882 0.000023637 9 1 -0.000021121 -0.000001660 0.000024061 10 6 -0.000107078 -0.000000840 0.000126486 11 6 -0.000094926 0.000014671 0.000087009 12 1 -0.000009079 0.000000611 0.000007442 13 1 -0.000016482 -0.000001217 0.000015047 14 1 -0.000006704 0.000001954 0.000005135 15 1 -0.000007357 0.000001565 0.000007434 16 1 -0.000002632 0.000000422 0.000006714 17 16 0.000838554 0.000040731 -0.000873769 18 8 -0.000041027 0.000057180 -0.000036628 19 8 0.000536254 -0.000057205 -0.000468216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873769 RMS 0.000206179 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 = 0.013388912 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.91524 # 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 0.379462 -0.391602 1.919334 2 6 0 -0.147706 0.785257 1.529092 3 6 0 -1.275331 0.865349 0.584150 4 6 0 -1.817564 -0.419510 0.066501 5 6 0 -1.178681 -1.660092 0.540782 6 6 0 -0.148922 -1.650876 1.408801 7 1 0 -1.384149 2.999880 0.593350 8 1 0 1.212508 -0.445497 2.620530 9 1 0 0.235712 1.732785 1.909321 10 6 0 -1.767733 2.061752 0.221621 11 6 0 -2.842226 -0.478863 -0.800350 12 1 0 -1.579903 -2.593355 0.143267 13 1 0 0.322323 -2.569161 1.755632 14 1 0 -3.238461 -1.406597 -1.187114 15 1 0 -3.352691 0.390924 -1.187078 16 1 0 -2.592799 2.186969 -0.464026 17 16 0 1.669370 0.372182 -1.120202 18 8 0 2.808398 0.633141 -0.333838 19 8 0 1.109714 -0.729088 -1.794378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.470017 1.473387 0.000000 4 C 2.874143 2.525681 1.487561 0.000000 5 C 2.436655 2.831854 2.527662 1.473825 0.000000 6 C 1.457945 2.439101 2.877539 2.470303 1.346828 7 H 4.046074 2.703510 2.137324 3.486782 4.664797 8 H 1.090204 2.134519 3.471959 3.962963 3.393873 9 H 2.129269 1.090593 2.189012 3.499186 3.922375 10 C 3.675816 2.442009 1.343603 2.486605 3.781663 11 C 4.217057 3.779515 2.485740 1.343460 2.441581 12 H 3.441111 3.922591 3.499968 2.188145 1.090860 13 H 2.184451 3.394755 3.964937 3.471783 2.134310 14 H 4.875409 4.662056 3.486115 2.136549 2.700478 15 H 4.918446 4.219598 2.770875 2.141233 3.452316 16 H 4.600410 3.451927 2.140344 2.770592 4.220101 17 S 3.389101 3.239005 3.437920 3.767459 3.873035 18 O 3.467941 3.497456 4.192072 4.761079 4.681952 19 O 3.799845 3.862615 3.726669 3.482480 3.399484 6 7 8 9 10 6 C 0.000000 7 H 4.880602 0.000000 8 H 2.185112 4.766835 0.000000 9 H 3.442037 2.441569 2.490956 0.000000 10 C 4.220610 1.079539 4.574155 2.640140 0.000000 11 C 3.675302 4.021199 5.305129 4.659120 2.941715 12 H 2.130153 5.614729 4.306702 5.013072 4.659554 13 H 1.088858 5.939459 2.459761 4.305561 5.307248 14 H 4.042735 5.101526 5.935738 5.613690 4.022067 15 H 4.601268 3.721792 6.003209 4.925943 2.699665 16 H 4.920271 1.799918 5.561000 3.720152 1.080058 17 S 3.714135 4.377789 3.856215 3.617268 4.058178 18 O 4.123016 4.902916 3.526842 3.586041 4.826016 19 O 3.562894 5.081909 4.425200 4.532337 4.486952 11 12 13 14 15 11 C 0.000000 12 H 2.637223 0.000000 13 H 4.573484 2.493746 0.000000 14 H 1.080407 2.434980 4.763454 0.000000 15 H 1.080122 3.717327 5.561238 1.801147 0.000000 16 H 2.698516 4.924049 6.003798 3.722023 2.079908 17 S 4.602291 4.576957 4.328562 5.220665 5.022541 18 O 5.777866 5.467640 4.560832 6.438410 6.224604 19 O 4.082711 3.803156 4.075343 4.442343 4.640721 16 17 18 19 16 H 0.000000 17 S 4.678686 0.000000 18 O 5.621766 1.408493 0.000000 19 O 4.897124 1.407311 2.621902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087240 0.7258991 0.7107720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1522699701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127079504159E-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 -0.000214795 -0.000020841 0.000231610 2 6 -0.000213408 -0.000010374 0.000235229 3 6 -0.000140318 0.000000570 0.000157881 4 6 -0.000112802 0.000006344 0.000109631 5 6 -0.000113264 0.000001521 0.000103558 6 6 -0.000164863 -0.000005815 0.000157958 7 1 -0.000010808 -0.000000437 0.000012626 8 1 -0.000022365 -0.000002605 0.000022978 9 1 -0.000021819 -0.000001802 0.000024248 10 6 -0.000101734 0.000002007 0.000121145 11 6 -0.000088931 0.000016176 0.000083401 12 1 -0.000006117 0.000001460 0.000005131 13 1 -0.000014048 -0.000000687 0.000012855 14 1 -0.000005801 0.000002210 0.000004615 15 1 -0.000007625 0.000001618 0.000007865 16 1 -0.000001497 0.000000544 0.000006428 17 16 0.000790613 0.000026788 -0.000820304 18 8 -0.000054893 0.000048929 -0.000042614 19 8 0.000504474 -0.000065605 -0.000434244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820304 RMS 0.000193888 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 = 0.014623896 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.21845 # 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 0.370462 -0.392177 1.929105 2 6 0 -0.156679 0.784783 1.539319 3 6 0 -1.281196 0.865354 0.590756 4 6 0 -1.822125 -0.419201 0.070997 5 6 0 -1.183207 -1.659938 0.544731 6 6 0 -0.155526 -1.651110 1.415187 7 1 0 -1.389368 2.999885 0.599937 8 1 0 1.201706 -0.446489 2.632340 9 1 0 0.225102 1.732070 1.921704 10 6 0 -1.771986 2.061958 0.226703 11 6 0 -2.845956 -0.478144 -0.796870 12 1 0 -1.582824 -2.592938 0.145027 13 1 0 0.315703 -2.569518 1.761736 14 1 0 -3.241375 -1.405647 -1.184995 15 1 0 -3.356641 0.391789 -1.182962 16 1 0 -2.594610 2.187565 -0.461787 17 16 0 1.680491 0.372132 -1.133857 18 8 0 2.809002 0.635322 -0.333467 19 8 0 1.125351 -0.731300 -1.807931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.469927 1.473365 0.000000 4 C 2.874149 2.525720 1.487560 0.000000 5 C 2.436718 2.831895 2.527611 1.473793 0.000000 6 C 1.457973 2.439054 2.877396 2.470222 1.346811 7 H 4.045958 2.703449 2.137291 3.486719 4.664708 8 H 1.090163 2.134464 3.471858 3.962925 3.393874 9 H 2.129228 1.090562 2.188962 3.499174 3.922385 10 C 3.675737 2.441999 1.343604 2.486546 3.781576 11 C 4.217070 3.779548 2.485753 1.343465 2.441570 12 H 3.441164 3.922620 3.499920 2.188122 1.090847 13 H 2.184451 3.394695 3.964798 3.471709 2.134284 14 H 4.875460 4.662105 3.486121 2.136554 2.700494 15 H 4.918421 4.219599 2.770886 2.141229 3.452292 16 H 4.600335 3.451917 2.140361 2.770528 4.220002 17 S 3.417905 3.269762 3.462535 3.787637 3.892009 18 O 3.481589 3.510688 4.199622 4.766859 4.687983 19 O 3.827570 3.891811 3.754260 3.509329 3.424446 6 7 8 9 10 6 C 0.000000 7 H 4.880446 0.000000 8 H 2.185098 4.766741 0.000000 9 H 3.441997 2.441503 2.490960 0.000000 10 C 4.220464 1.079540 4.574084 2.640116 0.000000 11 C 3.675250 4.021120 5.305097 4.659087 2.941638 12 H 2.130147 5.614628 4.306690 5.013071 4.659455 13 H 1.088865 5.939301 2.459717 4.305515 5.307104 14 H 4.042729 5.101434 5.935739 5.613672 4.021975 15 H 4.601190 3.721700 6.003146 4.925869 2.699583 16 H 4.920120 1.799924 5.560924 3.720118 1.080048 17 S 3.736588 4.397177 3.883763 3.647471 4.077528 18 O 4.132068 4.908026 3.542559 3.600721 4.830583 19 O 3.588201 5.103272 4.450051 4.559475 4.509611 11 12 13 14 15 11 C 0.000000 12 H 2.637238 0.000000 13 H 4.573445 2.493732 0.000000 14 H 1.080398 2.435038 4.763467 0.000000 15 H 1.080116 3.717335 5.561178 1.801130 0.000000 16 H 2.698418 4.923936 6.003650 3.721896 2.079806 17 S 4.617927 4.590905 4.347460 5.233342 5.037409 18 O 5.782137 5.471632 4.569181 6.441872 6.228652 19 O 4.105802 3.822820 4.095986 4.462184 4.662635 16 17 18 19 16 H 0.000000 17 S 4.692970 0.000000 18 O 5.623606 1.408344 0.000000 19 O 4.916298 1.407166 2.622285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036198 0.7206886 0.7055581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7466301889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000471 0.000010 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128024805057E-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=2.01D-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 -0.000205465 -0.000017315 0.000222346 2 6 -0.000208768 -0.000006912 0.000230309 3 6 -0.000133246 0.000003555 0.000152152 4 6 -0.000101757 0.000009014 0.000100938 5 6 -0.000092630 0.000005157 0.000085451 6 6 -0.000146065 -0.000000534 0.000140114 7 1 -0.000010748 -0.000000367 0.000012255 8 1 -0.000022137 -0.000002405 0.000022123 9 1 -0.000022361 -0.000002124 0.000024094 10 6 -0.000096646 0.000004566 0.000115983 11 6 -0.000083441 0.000017496 0.000079965 12 1 -0.000003448 0.000002467 0.000003256 13 1 -0.000011861 -0.000000093 0.000010891 14 1 -0.000005004 0.000002488 0.000004182 15 1 -0.000007769 0.000001551 0.000008243 16 1 -0.000000447 0.000000649 0.000006273 17 16 0.000742414 0.000012746 -0.000766025 18 8 -0.000066888 0.000041991 -0.000048208 19 8 0.000476265 -0.000071927 -0.000404345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766025 RMS 0.000182024 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 = 0.015882008 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.52166 # 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 0.361344 -0.392610 1.939078 2 6 0 -0.165976 0.784435 1.549959 3 6 0 -1.287134 0.865488 0.597500 4 6 0 -1.826515 -0.418762 0.075384 5 6 0 -1.187165 -1.659615 0.548137 6 6 0 -0.161723 -1.651172 1.421209 7 1 0 -1.394803 3.000011 0.606802 8 1 0 1.190580 -0.447338 2.644586 9 1 0 0.213792 1.731461 1.934903 10 6 0 -1.776281 2.062290 0.231882 11 6 0 -2.849674 -0.477323 -0.793311 12 1 0 -1.584758 -2.592327 0.145784 13 1 0 0.309754 -2.569677 1.767188 14 1 0 -3.244096 -1.404591 -1.182983 15 1 0 -3.360905 0.392726 -1.178401 16 1 0 -2.596251 2.188288 -0.459679 17 16 0 1.691495 0.371843 -1.147472 18 8 0 2.809282 0.637443 -0.333194 19 8 0 1.141066 -0.733864 -1.821408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347187 0.000000 3 C 2.469842 1.473344 0.000000 4 C 2.874155 2.525757 1.487560 0.000000 5 C 2.436780 2.831935 2.527563 1.473764 0.000000 6 C 1.458001 2.439012 2.877260 2.470144 1.346796 7 H 4.045848 2.703394 2.137258 3.486659 4.664619 8 H 1.090124 2.134412 3.471763 3.962888 3.393875 9 H 2.129194 1.090534 2.188912 3.499161 3.922397 10 C 3.675662 2.441992 1.343606 2.486490 3.781488 11 C 4.217079 3.779574 2.485764 1.343470 2.441563 12 H 3.441217 3.922649 3.499873 2.188102 1.090835 13 H 2.184451 3.394639 3.964666 3.471640 2.134260 14 H 4.875507 4.662149 3.486126 2.136558 2.700514 15 H 4.918390 4.219592 2.770894 2.141224 3.452272 16 H 4.600264 3.451910 2.140377 2.770468 4.219902 17 S 3.446807 3.300994 3.487240 3.807471 3.910064 18 O 3.495230 3.524206 4.206997 4.772119 4.693060 19 O 3.855603 3.921697 3.782221 3.536050 3.448539 6 7 8 9 10 6 C 0.000000 7 H 4.880292 0.000000 8 H 2.185084 4.766653 0.000000 9 H 3.441962 2.441444 2.490970 0.000000 10 C 4.220320 1.079542 4.574018 2.640098 0.000000 11 C 3.675200 4.021047 5.305062 4.659045 2.941569 12 H 2.130144 5.614523 4.306681 5.013071 4.659351 13 H 1.088872 5.939144 2.459676 4.305476 5.306960 14 H 4.042727 5.101347 5.935737 5.613647 4.021889 15 H 4.601115 3.721619 6.003079 4.925783 2.699514 16 H 4.919972 1.799932 5.560852 3.720088 1.080038 17 S 3.758341 4.417010 3.911736 3.678750 4.097035 18 O 4.140357 4.913212 3.558669 3.616311 4.834965 19 O 3.612932 5.125296 4.475450 4.587760 4.532702 11 12 13 14 15 11 C 0.000000 12 H 2.637262 0.000000 13 H 4.573410 2.493721 0.000000 14 H 1.080388 2.435106 4.763485 0.000000 15 H 1.080110 3.717352 5.561121 1.801114 0.000000 16 H 2.698336 4.923818 6.003502 3.721780 2.079736 17 S 4.633436 4.603548 4.365432 5.245669 5.052538 18 O 5.786034 5.474342 4.576556 6.444798 6.232613 19 O 4.129019 3.841074 4.115740 4.481864 4.685126 16 17 18 19 16 H 0.000000 17 S 4.707154 0.000000 18 O 5.625025 1.408204 0.000000 19 O 4.935668 1.407037 2.622634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986088 0.7155827 0.7004061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3473687533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128913071352E-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=8.95D-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 -0.000195824 -0.000014355 0.000212089 2 6 -0.000203001 -0.000003924 0.000223806 3 6 -0.000126142 0.000006142 0.000146108 4 6 -0.000091640 0.000011282 0.000092900 5 6 -0.000074391 0.000008466 0.000069535 6 6 -0.000128775 0.000004423 0.000123737 7 1 -0.000010658 -0.000000342 0.000011828 8 1 -0.000021830 -0.000002273 0.000021066 9 1 -0.000022723 -0.000002596 0.000023607 10 6 -0.000091801 0.000006851 0.000110956 11 6 -0.000078405 0.000018625 0.000076643 12 1 -0.000001072 0.000003595 0.000001778 13 1 -0.000009903 0.000000553 0.000009128 14 1 -0.000004307 0.000002778 0.000003824 15 1 -0.000007795 0.000001377 0.000008565 16 1 0.000000495 0.000000741 0.000006230 17 16 0.000693525 -0.000001161 -0.000710793 18 8 -0.000076867 0.000036184 -0.000053345 19 8 0.000451113 -0.000076366 -0.000377661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710793 RMS 0.000170434 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 = 0.017170294 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.82487 # 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 0.352132 -0.392902 1.949211 2 6 0 -0.175565 0.784209 1.560960 3 6 0 -1.293140 0.865751 0.604369 4 6 0 -1.830747 -0.418190 0.079667 5 6 0 -1.190577 -1.659121 0.551022 6 6 0 -0.167517 -1.651061 1.426867 7 1 0 -1.400449 3.000259 0.613940 8 1 0 1.179172 -0.448049 2.657202 9 1 0 0.201836 1.730953 1.948839 10 6 0 -1.780624 2.062748 0.237166 11 6 0 -2.853388 -0.476400 -0.789666 12 1 0 -1.585754 -2.591516 0.145596 13 1 0 0.304463 -2.569634 1.772002 14 1 0 -3.246649 -1.403427 -1.181057 15 1 0 -3.365483 0.393732 -1.173405 16 1 0 -2.597751 2.189140 -0.457665 17 16 0 1.702342 0.371299 -1.160978 18 8 0 2.809243 0.639524 -0.333033 19 8 0 1.156929 -0.736768 -1.834878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347142 0.000000 3 C 2.469763 1.473326 0.000000 4 C 2.874159 2.525791 1.487561 0.000000 5 C 2.436841 2.831975 2.527517 1.473737 0.000000 6 C 1.458027 2.438972 2.877129 2.470071 1.346782 7 H 4.045742 2.703343 2.137225 3.486602 4.664528 8 H 1.090086 2.134366 3.471674 3.962851 3.393876 9 H 2.129166 1.090507 2.188865 3.499145 3.922411 10 C 3.675590 2.441988 1.343607 2.486437 3.781398 11 C 4.217082 3.779592 2.485775 1.343475 2.441560 12 H 3.441268 3.922678 3.499827 2.188084 1.090823 13 H 2.184453 3.394588 3.964539 3.471574 2.134238 14 H 4.875547 4.662185 3.486131 2.136562 2.700539 15 H 4.918352 4.219574 2.770900 2.141220 3.452256 16 H 4.600196 3.451907 2.140393 2.770414 4.219798 17 S 3.475679 3.332563 3.511957 3.826906 3.927152 18 O 3.508836 3.537968 4.214196 4.776880 4.697220 19 O 3.883976 3.952294 3.810621 3.562749 3.471892 6 7 8 9 10 6 C 0.000000 7 H 4.880138 0.000000 8 H 2.185070 4.766570 0.000000 9 H 3.441932 2.441395 2.490986 0.000000 10 C 4.220175 1.079545 4.573955 2.640087 0.000000 11 C 3.675153 4.020982 5.305020 4.658993 2.941510 12 H 2.130142 5.614412 4.306672 5.013073 4.659241 13 H 1.088880 5.938984 2.459637 4.305444 5.306813 14 H 4.042727 5.101266 5.935728 5.613612 4.021810 15 H 4.601041 3.721551 6.003002 4.925681 2.699464 16 H 4.919821 1.799940 5.560783 3.720065 1.080029 17 S 3.779319 4.437237 3.939992 3.710949 4.116656 18 O 4.147906 4.918468 3.575115 3.632730 4.839171 19 O 3.637179 5.148035 4.501404 4.617182 4.556301 11 12 13 14 15 11 C 0.000000 12 H 2.637295 0.000000 13 H 4.573379 2.493711 0.000000 14 H 1.080379 2.435187 4.763506 0.000000 15 H 1.080105 3.717378 5.561066 1.801099 0.000000 16 H 2.698273 4.923691 6.003348 3.721680 2.079708 17 S 4.648779 4.614865 4.382410 5.257620 5.067890 18 O 5.789576 5.475828 4.582989 6.447218 6.236496 19 O 4.152458 3.858066 4.134692 4.501490 4.708268 16 17 18 19 16 H 0.000000 17 S 4.721228 0.000000 18 O 5.626049 1.408073 0.000000 19 O 4.955328 1.406922 2.622949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937056 0.7105790 0.6953188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9544478322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129746303951E-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=9.13D-09 Max=9.47D-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 -0.000185772 -0.000011898 0.000200790 2 6 -0.000196088 -0.000001380 0.000215762 3 6 -0.000119003 0.000008347 0.000139716 4 6 -0.000082390 0.000013167 0.000085419 5 6 -0.000058409 0.000011469 0.000055596 6 6 -0.000112841 0.000009042 0.000108642 7 1 -0.000010530 -0.000000354 0.000011348 8 1 -0.000021420 -0.000002198 0.000019820 9 1 -0.000022891 -0.000003188 0.000022811 10 6 -0.000087201 0.000008877 0.000106035 11 6 -0.000073769 0.000019565 0.000073384 12 1 0.000001009 0.000004807 0.000000656 13 1 -0.000008156 0.000001238 0.000007545 14 1 -0.000003704 0.000003072 0.000003530 15 1 -0.000007707 0.000001105 0.000008827 16 1 0.000001313 0.000000824 0.000006270 17 16 0.000643747 -0.000014799 -0.000654766 18 8 -0.000084776 0.000031330 -0.000057985 19 8 0.000428588 -0.000079025 -0.000353402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654766 RMS 0.000159032 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 = 0.018508059 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.12808 # 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 0.342857 -0.393055 1.959456 2 6 0 -0.185413 0.784102 1.572270 3 6 0 -1.299211 0.866145 0.611350 4 6 0 -1.834831 -0.417483 0.083852 5 6 0 -1.193467 -1.658449 0.553410 6 6 0 -0.172913 -1.650773 1.432158 7 1 0 -1.406304 3.000628 0.621345 8 1 0 1.167530 -0.448628 2.670112 9 1 0 0.189288 1.730541 1.963430 10 6 0 -1.785026 2.063334 0.242564 11 6 0 -2.857114 -0.475372 -0.785929 12 1 0 -1.585864 -2.590495 0.144526 13 1 0 0.299817 -2.569384 1.776187 14 1 0 -3.249060 -1.402153 -1.179195 15 1 0 -3.370376 0.394807 -1.167981 16 1 0 -2.599145 2.190126 -0.455701 17 16 0 1.712987 0.370479 -1.174311 18 8 0 2.808897 0.641585 -0.332998 19 8 0 1.173017 -0.740004 -1.848406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.469688 1.473310 0.000000 4 C 2.874162 2.525821 1.487562 0.000000 5 C 2.436899 2.832015 2.527472 1.473713 0.000000 6 C 1.458052 2.438935 2.877003 2.470001 1.346769 7 H 4.045639 2.703298 2.137192 3.486548 4.664431 8 H 1.090049 2.134323 3.471590 3.962812 3.393877 9 H 2.129145 1.090483 2.188819 3.499125 3.922426 10 C 3.675520 2.441989 1.343608 2.486387 3.781301 11 C 4.217076 3.779598 2.485783 1.343478 2.441561 12 H 3.441319 3.922706 3.499779 2.188070 1.090812 13 H 2.184456 3.394540 3.964416 3.471512 2.134217 14 H 4.875579 4.662210 3.486135 2.136564 2.700568 15 H 4.918301 4.219540 2.770903 2.141215 3.452243 16 H 4.600128 3.451908 2.140409 2.770364 4.219688 17 S 3.504388 3.364330 3.536609 3.845890 3.943228 18 O 3.522382 3.551936 4.221228 4.781171 4.700510 19 O 3.912717 3.983624 3.839534 3.589540 3.494641 6 7 8 9 10 6 C 0.000000 7 H 4.879980 0.000000 8 H 2.185056 4.766490 0.000000 9 H 3.441906 2.441358 2.491010 0.000000 10 C 4.220027 1.079549 4.573896 2.640085 0.000000 11 C 3.675107 4.020927 5.304969 4.658926 2.941463 12 H 2.130143 5.614291 4.306665 5.013076 4.659120 13 H 1.088888 5.938817 2.459601 4.305419 5.306660 14 H 4.042729 5.101194 5.935709 5.613564 4.021740 15 H 4.600966 3.721501 6.002910 4.925559 2.699436 16 H 4.919666 1.799948 5.560716 3.720050 1.080019 17 S 3.799441 4.457807 3.968380 3.743907 4.136349 18 O 4.154740 4.923796 3.591840 3.649897 4.843219 19 O 3.661028 5.171547 4.527907 4.647731 4.580489 11 12 13 14 15 11 C 0.000000 12 H 2.637341 0.000000 13 H 4.573350 2.493703 0.000000 14 H 1.080371 2.435285 4.763532 0.000000 15 H 1.080099 3.717417 5.561013 1.801086 0.000000 16 H 2.698236 4.923550 6.003185 3.721599 2.079737 17 S 4.663918 4.624837 4.398327 5.269170 5.083425 18 O 5.792790 5.476157 4.588514 6.449166 6.240313 19 O 4.176224 3.873955 4.152925 4.521178 4.732145 16 17 18 19 16 H 0.000000 17 S 4.735187 0.000000 18 O 5.626717 1.407950 0.000000 19 O 4.975389 1.406821 2.623233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889255 0.7056739 0.6902982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5677773778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130525954049E-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=1.97D-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 -0.000175283 -0.000009876 0.000188501 2 6 -0.000188091 0.000000746 0.000206317 3 6 -0.000111852 0.000010179 0.000132986 4 6 -0.000073955 0.000014689 0.000078423 5 6 -0.000044544 0.000014183 0.000043439 6 6 -0.000098134 0.000013311 0.000094685 7 1 -0.000010369 -0.000000398 0.000010824 8 1 -0.000020891 -0.000002168 0.000018408 9 1 -0.000022862 -0.000003869 0.000021743 10 6 -0.000082829 0.000010659 0.000101193 11 6 -0.000069479 0.000020318 0.000070152 12 1 0.000002799 0.000006064 -0.000000154 13 1 -0.000006601 0.000001951 0.000006121 14 1 -0.000003189 0.000003364 0.000003291 15 1 -0.000007514 0.000000746 0.000009030 16 1 0.000001993 0.000000900 0.000006371 17 16 0.000593034 -0.000028094 -0.000598436 18 8 -0.000090566 0.000027257 -0.000062039 19 8 0.000408334 -0.000079962 -0.000330855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598436 RMS 0.000147791 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 = 0.019902403 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.43129 # 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 0.333547 -0.393071 1.969764 2 6 0 -0.195490 0.784113 1.583838 3 6 0 -1.305344 0.866670 0.618431 4 6 0 -1.838783 -0.416637 0.087946 5 6 0 -1.195863 -1.657595 0.555324 6 6 0 -0.177914 -1.650304 1.437074 7 1 0 -1.412371 3.001122 0.629018 8 1 0 1.155706 -0.449079 2.683238 9 1 0 0.176203 1.730218 1.978595 10 6 0 -1.789501 2.064050 0.248089 11 6 0 -2.860865 -0.474239 -0.782094 12 1 0 -1.585146 -2.589257 0.142630 13 1 0 0.295804 -2.568924 1.779746 14 1 0 -3.251354 -1.400766 -1.177379 15 1 0 -3.375586 0.395952 -1.162138 16 1 0 -2.600472 2.191249 -0.453741 17 16 0 1.723387 0.369368 -1.187403 18 8 0 2.808258 0.643643 -0.333102 19 8 0 1.189414 -0.743565 -1.862052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.469618 1.473297 0.000000 4 C 2.874163 2.525847 1.487564 0.000000 5 C 2.436957 2.832053 2.527426 1.473691 0.000000 6 C 1.458076 2.438900 2.876879 2.469933 1.346758 7 H 4.045538 2.703259 2.137159 3.486497 4.664327 8 H 1.090013 2.134285 3.471511 3.962771 3.393878 9 H 2.129130 1.090460 2.188776 3.499101 3.922441 10 C 3.675451 2.441994 1.343607 2.486340 3.781196 11 C 4.217058 3.779591 2.485790 1.343481 2.441567 12 H 3.441370 3.922734 3.499729 2.188058 1.090802 13 H 2.184460 3.394496 3.964295 3.471453 2.134198 14 H 4.875600 4.662223 3.486138 2.136566 2.700604 15 H 4.918235 4.219486 2.770903 2.141209 3.452235 16 H 4.600060 3.451912 2.140425 2.770318 4.219566 17 S 3.532799 3.396156 3.561117 3.864372 3.958244 18 O 3.535840 3.566075 4.228106 4.785025 4.702977 19 O 3.941848 4.015708 3.869040 3.616539 3.516917 6 7 8 9 10 6 C 0.000000 7 H 4.879816 0.000000 8 H 2.185042 4.766416 0.000000 9 H 3.441885 2.441335 2.491040 0.000000 10 C 4.219873 1.079554 4.573840 2.640092 0.000000 11 C 3.675060 4.020884 5.304904 4.658843 2.941430 12 H 2.130145 5.614157 4.306660 5.013080 4.658986 13 H 1.088896 5.938640 2.459568 4.305400 5.306498 14 H 4.042730 5.101132 5.935676 5.613500 4.021682 15 H 4.600889 3.721473 6.002800 4.925411 2.699437 16 H 4.919502 1.799957 5.560651 3.720044 1.080009 17 S 3.818626 4.478670 3.996745 3.777464 4.156075 18 O 4.160883 4.929208 3.608778 3.667738 4.847136 19 O 3.684562 5.195901 4.554944 4.679398 4.605359 11 12 13 14 15 11 C 0.000000 12 H 2.637399 0.000000 13 H 4.573324 2.493699 0.000000 14 H 1.080363 2.435403 4.763561 0.000000 15 H 1.080095 3.717468 5.560960 1.801073 0.000000 16 H 2.698230 4.923391 6.003010 3.721541 2.079836 17 S 4.678815 4.633447 4.413108 5.280296 5.099105 18 O 5.795706 5.475396 4.593163 6.450684 6.244084 19 O 4.200430 3.888896 4.170511 4.541048 4.756848 16 17 18 19 16 H 0.000000 17 S 4.749028 0.000000 18 O 5.627077 1.407836 0.000000 19 O 4.995970 1.406733 2.623488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842849 0.7008632 0.6853461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1872618815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131253228056E-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 -0.000164399 -0.000008221 0.000175349 2 6 -0.000179130 0.000002478 0.000195689 3 6 -0.000104735 0.000011649 0.000125966 4 6 -0.000066283 0.000015873 0.000071863 5 6 -0.000032647 0.000016625 0.000032864 6 6 -0.000084556 0.000017220 0.000081769 7 1 -0.000010173 -0.000000466 0.000010263 8 1 -0.000020236 -0.000002173 0.000016864 9 1 -0.000022643 -0.000004617 0.000020445 10 6 -0.000078688 0.000012209 0.000096429 11 6 -0.000065486 0.000020890 0.000066918 12 1 0.000004305 0.000007330 -0.000000696 13 1 -0.000005224 0.000002682 0.000004839 14 1 -0.000002754 0.000003648 0.000003097 15 1 -0.000007223 0.000000312 0.000009176 16 1 0.000002531 0.000000973 0.000006506 17 16 0.000541558 -0.000041047 -0.000542529 18 8 -0.000094264 0.000023811 -0.000065424 19 8 0.000390048 -0.000079177 -0.000309386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542529 RMS 0.000136740 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 = 0.021367673 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.73450 # 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 0.324236 -0.392951 1.980081 2 6 0 -0.205762 0.784238 1.595611 3 6 0 -1.311542 0.867329 0.625604 4 6 0 -1.842616 -0.415649 0.091954 5 6 0 -1.197790 -1.656552 0.556782 6 6 0 -0.182522 -1.649652 1.441606 7 1 0 -1.418655 3.001739 0.636960 8 1 0 1.143757 -0.449406 2.696496 9 1 0 0.162633 1.729980 1.994255 10 6 0 -1.794066 2.064900 0.253754 11 6 0 -2.864657 -0.472998 -0.778154 12 1 0 -1.583652 -2.587790 0.139966 13 1 0 0.292419 -2.568246 1.782678 14 1 0 -3.253561 -1.399264 -1.175588 15 1 0 -3.381117 0.397166 -1.155882 16 1 0 -2.601775 2.192514 -0.451737 17 16 0 1.733494 0.367949 -1.200189 18 8 0 2.807347 0.645715 -0.333364 19 8 0 1.206205 -0.747451 -1.875864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.469551 1.473285 0.000000 4 C 2.874159 2.525868 1.487567 0.000000 5 C 2.437012 2.832091 2.527379 1.473671 0.000000 6 C 1.458100 2.438868 2.876758 2.469866 1.346748 7 H 4.045438 2.703227 2.137127 3.486448 4.664213 8 H 1.089978 2.134251 3.471437 3.962727 3.393879 9 H 2.129121 1.090440 2.188736 3.499071 3.922458 10 C 3.675383 2.442004 1.343606 2.486294 3.781080 11 C 4.217026 3.779567 2.485795 1.343482 2.441578 12 H 3.441420 3.922761 3.499676 2.188050 1.090793 13 H 2.184465 3.394455 3.964175 3.471397 2.134181 14 H 4.875607 4.662221 3.486140 2.136568 2.700648 15 H 4.918150 4.219410 2.770900 2.141203 3.452231 16 H 4.599991 3.451921 2.140440 2.770278 4.219431 17 S 3.560772 3.427901 3.585407 3.882297 3.972150 18 O 3.549182 3.580357 4.234852 4.788481 4.704669 19 O 3.971379 4.048563 3.899218 3.643860 3.538846 6 7 8 9 10 6 C 0.000000 7 H 4.879643 0.000000 8 H 2.185029 4.766345 0.000000 9 H 3.441869 2.441330 2.491079 0.000000 10 C 4.219711 1.079560 4.573786 2.640110 0.000000 11 C 3.675010 4.020854 5.304822 4.658739 2.941415 12 H 2.130149 5.614006 4.306656 5.013086 4.658835 13 H 1.088905 5.938449 2.459537 4.305387 5.306323 14 H 4.042732 5.101082 5.935627 5.613417 4.021638 15 H 4.600807 3.721470 6.002665 4.925233 2.699471 16 H 4.919327 1.799967 5.560587 3.720049 1.079999 17 S 3.836784 4.499779 4.024924 3.811457 4.175795 18 O 4.166358 4.934721 3.625861 3.686184 4.850958 19 O 3.707848 5.221169 4.582489 4.712168 4.631006 11 12 13 14 15 11 C 0.000000 12 H 2.637473 0.000000 13 H 4.573298 2.493697 0.000000 14 H 1.080356 2.435544 4.763595 0.000000 15 H 1.080090 3.717535 5.560906 1.801061 0.000000 16 H 2.698260 4.923210 6.002817 3.721512 2.080017 17 S 4.693431 4.640675 4.426673 5.290970 5.114886 18 O 5.798361 5.473615 4.596960 6.451812 6.247832 19 O 4.225188 3.903040 4.187509 4.561224 4.782473 16 17 18 19 16 H 0.000000 17 S 4.762749 0.000000 18 O 5.627184 1.407729 0.000000 19 O 5.017195 1.406658 2.623714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798014 0.6961426 0.6804644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8128381346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS IRC.chk" B after Tr= -0.000449 0.000072 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131929341730E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000153218 -0.000006873 0.000161527 2 6 -0.000169371 0.000003838 0.000184138 3 6 -0.000097703 0.000012774 0.000118727 4 6 -0.000059329 0.000016734 0.000065700 5 6 -0.000022577 0.000018810 0.000023688 6 6 -0.000072016 0.000020767 0.000069828 7 1 -0.000009949 -0.000000559 0.000009675 8 1 -0.000019458 -0.000002204 0.000015227 9 1 -0.000022250 -0.000005412 0.000018964 10 6 -0.000074785 0.000013547 0.000091749 11 6 -0.000061754 0.000021290 0.000063676 12 1 0.000005542 0.000008580 -0.000001011 13 1 -0.000004014 0.000003425 0.000003686 14 1 -0.000002387 0.000003921 0.000002935 15 1 -0.000006841 -0.000000187 0.000009266 16 1 0.000002924 0.000001043 0.000006660 17 16 0.000489663 -0.000053735 -0.000487960 18 8 -0.000095936 0.000020874 -0.000068033 19 8 0.000373458 -0.000076631 -0.000288440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489663 RMS 0.000125949 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 = 0.022924746 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.03771 # 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 0.314960 -0.392695 1.990351 2 6 0 -0.216198 0.784477 1.607539 3 6 0 -1.317804 0.868123 0.632857 4 6 0 -1.846347 -0.414515 0.095880 5 6 0 -1.199272 -1.655311 0.557801 6 6 0 -0.186732 -1.648809 1.445736 7 1 0 -1.425167 3.002483 0.645177 8 1 0 1.131744 -0.449614 2.709797 9 1 0 0.148632 1.729822 2.010332 10 6 0 -1.798741 2.065884 0.259576 11 6 0 -2.868506 -0.471645 -0.774104 12 1 0 -1.581436 -2.586082 0.136584 13 1 0 0.289660 -2.567343 1.784972 14 1 0 -3.255705 -1.397641 -1.173807 15 1 0 -3.386975 0.398450 -1.149219 16 1 0 -2.603101 2.193927 -0.449640 17 16 0 1.743260 0.366208 -1.212608 18 8 0 2.806184 0.647813 -0.333796 19 8 0 1.223471 -0.751662 -1.889882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.469488 1.473275 0.000000 4 C 2.874151 2.525882 1.487569 0.000000 5 C 2.437067 2.832127 2.527330 1.473652 0.000000 6 C 1.458123 2.438837 2.876637 2.469800 1.346739 7 H 4.045340 2.703202 2.137095 3.486402 4.664087 8 H 1.089944 2.134221 3.471368 3.962678 3.393880 9 H 2.129118 1.090422 2.188698 3.499036 3.922475 10 C 3.675313 2.442018 1.343604 2.486251 3.780951 11 C 4.216978 3.779524 2.485798 1.343482 2.441593 12 H 3.441470 3.922786 3.499617 2.188045 1.090784 13 H 2.184471 3.394417 3.964055 3.471343 2.134167 14 H 4.875598 4.662202 3.486141 2.136570 2.700700 15 H 4.918042 4.219308 2.770895 2.141196 3.452231 16 H 4.599919 3.451933 2.140455 2.770242 4.219278 17 S 3.588164 3.459430 3.609401 3.899609 3.984894 18 O 3.562375 3.594754 4.241490 4.791577 4.705635 19 O 4.001307 4.082196 3.930140 3.671608 3.560536 6 7 8 9 10 6 C 0.000000 7 H 4.879461 0.000000 8 H 2.185017 4.766280 0.000000 9 H 3.441858 2.441344 2.491124 0.000000 10 C 4.219537 1.079566 4.573735 2.640142 0.000000 11 C 3.674958 4.020840 5.304720 4.658612 2.941419 12 H 2.130155 5.613836 4.306654 5.013093 4.658663 13 H 1.088914 5.938243 2.459509 4.305380 5.306133 14 H 4.042733 5.101046 5.935558 5.613313 4.021609 15 H 4.600719 3.721497 6.002503 4.925021 2.699542 16 H 4.919137 1.799977 5.560523 3.720066 1.079990 17 S 3.853824 4.521089 4.052749 3.845728 4.195473 18 O 4.171182 4.940364 3.643014 3.705167 4.854725 19 O 3.730938 5.247420 4.610498 4.746021 4.657521 11 12 13 14 15 11 C 0.000000 12 H 2.637564 0.000000 13 H 4.573273 2.493699 0.000000 14 H 1.080349 2.435712 4.763632 0.000000 15 H 1.080087 3.717619 5.560850 1.801049 0.000000 16 H 2.698332 4.923002 6.002604 3.721515 2.080291 17 S 4.707724 4.646498 4.438937 5.301162 5.130728 18 O 5.800790 5.470882 4.599924 6.452596 6.251586 19 O 4.250605 3.916525 4.203957 4.581819 4.809112 16 17 18 19 16 H 0.000000 17 S 4.776352 0.000000 18 O 5.627101 1.407630 0.000000 19 O 5.039192 1.406596 2.623912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754934 0.6915086 0.6756559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4445252952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132555706829E-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=2.28D-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 -0.000141878 -0.000005768 0.000147261 2 6 -0.000158989 0.000004838 0.000171958 3 6 -0.000090843 0.000013563 0.000111373 4 6 -0.000053040 0.000017289 0.000059904 5 6 -0.000014183 0.000020753 0.000015735 6 6 -0.000060467 0.000023950 0.000058838 7 1 -0.000009708 -0.000000672 0.000009077 8 1 -0.000018566 -0.000002251 0.000013541 9 1 -0.000021707 -0.000006235 0.000017354 10 6 -0.000071113 0.000014674 0.000087163 11 6 -0.000058248 0.000021532 0.000060424 12 1 0.000006525 0.000009790 -0.000001145 13 1 -0.000002958 0.000004175 0.000002646 14 1 -0.000002076 0.000004181 0.000002797 15 1 -0.000006385 -0.000000746 0.000009315 16 1 0.000003179 0.000001114 0.000006801 17 16 0.000437889 -0.000066269 -0.000435731 18 8 -0.000095749 0.000018315 -0.000069796 19 8 0.000358318 -0.000072233 -0.000267516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437889 RMS 0.000115521 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 = 0.024624117 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.34092 # 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 0.305756 -0.392302 2.000515 2 6 0 -0.226767 0.784828 1.619572 3 6 0 -1.324135 0.869054 0.640183 4 6 0 -1.849990 -0.413230 0.099728 5 6 0 -1.200329 -1.653864 0.558391 6 6 0 -0.190540 -1.647769 1.449443 7 1 0 -1.431920 3.003355 0.653675 8 1 0 1.119732 -0.449703 2.723049 9 1 0 0.134251 1.729738 2.026753 10 6 0 -1.803549 2.067007 0.265570 11 6 0 -2.872426 -0.470179 -0.769941 12 1 0 -1.578548 -2.584123 0.132526 13 1 0 0.287530 -2.566205 1.786610 14 1 0 -3.257811 -1.395895 -1.172023 15 1 0 -3.393167 0.399802 -1.142153 16 1 0 -2.604500 2.195492 -0.447400 17 16 0 1.752637 0.364128 -1.224601 18 8 0 2.804794 0.649947 -0.334413 19 8 0 1.241285 -0.756201 -1.904125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.469427 1.473267 0.000000 4 C 2.874138 2.525890 1.487572 0.000000 5 C 2.437120 2.832163 2.527278 1.473636 0.000000 6 C 1.458146 2.438808 2.876516 2.469735 1.346732 7 H 4.045242 2.703186 2.137063 3.486359 4.663947 8 H 1.089912 2.134195 3.471302 3.962625 3.393882 9 H 2.129121 1.090407 2.188663 3.498994 3.922494 10 C 3.675242 2.442038 1.343601 2.486210 3.780807 11 C 4.216910 3.779461 2.485800 1.343482 2.441615 12 H 3.441521 3.922811 3.499553 2.188042 1.090776 13 H 2.184478 3.394381 3.963934 3.471291 2.134154 14 H 4.875572 4.662165 3.486142 2.136572 2.700761 15 H 4.917908 4.219178 2.770886 2.141188 3.452235 16 H 4.599843 3.451951 2.140469 2.770211 4.219106 17 S 3.614834 3.490608 3.633028 3.916255 3.996419 18 O 3.575383 3.609239 4.248047 4.794354 4.705917 19 O 4.031607 4.116599 3.961861 3.699869 3.582075 6 7 8 9 10 6 C 0.000000 7 H 4.879265 0.000000 8 H 2.185005 4.766219 0.000000 9 H 3.441851 2.441380 2.491178 0.000000 10 C 4.219351 1.079575 4.573687 2.640187 0.000000 11 C 3.674901 4.020843 5.304595 4.658460 2.941445 12 H 2.130163 5.613645 4.306655 5.013101 4.658469 13 H 1.088925 5.938017 2.459483 4.305380 5.305924 14 H 4.042731 5.101024 5.935465 5.613184 4.021597 15 H 4.600624 3.721556 6.002308 4.924772 2.699656 16 H 4.918930 1.799987 5.560460 3.720097 1.079980 17 S 3.869649 4.542559 4.080053 3.880125 4.215076 18 O 4.175364 4.946170 3.660155 3.724628 4.858484 19 O 3.753856 5.274716 4.638907 4.780923 4.684987 11 12 13 14 15 11 C 0.000000 12 H 2.637674 0.000000 13 H 4.573248 2.493705 0.000000 14 H 1.080343 2.435909 4.763673 0.000000 15 H 1.080083 3.717722 5.560790 1.801039 0.000000 16 H 2.698448 4.922764 6.002366 3.721552 2.080668 17 S 4.721652 4.650889 4.449807 5.310841 5.146588 18 O 5.803033 5.467259 4.602063 6.453079 6.255376 19 O 4.276775 3.929466 4.219868 4.602939 4.836847 16 17 18 19 16 H 0.000000 17 S 4.789841 0.000000 18 O 5.626894 1.407537 0.000000 19 O 5.062075 1.406546 2.624083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713806 0.6869588 0.6709239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0824581501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133134040899E-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 -0.000130545 -0.000004844 0.000132805 2 6 -0.000148205 0.000005484 0.000159448 3 6 -0.000084199 0.000014039 0.000103988 4 6 -0.000047384 0.000017558 0.000054467 5 6 -0.000007312 0.000022470 0.000008850 6 6 -0.000049853 0.000026773 0.000048761 7 1 -0.000009446 -0.000000804 0.000008468 8 1 -0.000017571 -0.000002309 0.000011848 9 1 -0.000021032 -0.000007080 0.000015658 10 6 -0.000067706 0.000015610 0.000082716 11 6 -0.000054940 0.000021623 0.000057175 12 1 0.000007272 0.000010939 -0.000001131 13 1 -0.000002052 0.000004932 0.000001716 14 1 -0.000001821 0.000004426 0.000002681 15 1 -0.000005848 -0.000001356 0.000009320 16 1 0.000003295 0.000001184 0.000006928 17 16 0.000386868 -0.000078801 -0.000386779 18 8 -0.000093915 0.000016082 -0.000070674 19 8 0.000344395 -0.000065926 -0.000246244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386868 RMS 0.000105572 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 = 0.026550377 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.64412 # 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 0.296665 -0.391770 2.010511 2 6 0 -0.237435 0.785290 1.631658 3 6 0 -1.330537 0.870126 0.647570 4 6 0 -1.853558 -0.411790 0.103497 5 6 0 -1.200984 -1.652203 0.558559 6 6 0 -0.193936 -1.646526 1.452701 7 1 0 -1.438931 3.004355 0.662466 8 1 0 1.107791 -0.449677 2.736157 9 1 0 0.119545 1.729724 2.043443 10 6 0 -1.808516 2.068271 0.271756 11 6 0 -2.876433 -0.468597 -0.765662 12 1 0 -1.575037 -2.581898 0.127832 13 1 0 0.286038 -2.564824 1.787568 14 1 0 -3.259902 -1.394021 -1.170224 15 1 0 -3.399697 0.401222 -1.134691 16 1 0 -2.606026 2.197213 -0.444965 17 16 0 1.761581 0.361696 -1.236112 18 8 0 2.803200 0.652126 -0.335223 19 8 0 1.259708 -0.761070 -1.918596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.469368 1.473260 0.000000 4 C 2.874119 2.525892 1.487574 0.000000 5 C 2.437172 2.832197 2.527222 1.473621 0.000000 6 C 1.458168 2.438781 2.876393 2.469670 1.346725 7 H 4.045144 2.703178 2.137032 3.486318 4.663791 8 H 1.089881 2.134173 3.471241 3.962565 3.393883 9 H 2.129130 1.090393 2.188631 3.498944 3.922513 10 C 3.675168 2.442062 1.343597 2.486170 3.780645 11 C 4.216822 3.779376 2.485799 1.343480 2.441641 12 H 3.441571 3.922835 3.499483 2.188044 1.090768 13 H 2.184486 3.394348 3.963810 3.471241 2.134144 14 H 4.875526 4.662107 3.486142 2.136573 2.700832 15 H 4.917746 4.219016 2.770875 2.141179 3.452245 16 H 4.599763 3.451972 2.140483 2.770184 4.218911 17 S 3.640639 3.521307 3.656221 3.932183 4.006672 18 O 3.588162 3.623785 4.254549 4.796852 4.705557 19 O 4.062230 4.151743 3.994419 3.728711 3.603529 6 7 8 9 10 6 C 0.000000 7 H 4.879055 0.000000 8 H 2.184995 4.766164 0.000000 9 H 3.441848 2.441440 2.491239 0.000000 10 C 4.219149 1.079584 4.573640 2.640248 0.000000 11 C 3.674839 4.020865 5.304444 4.658280 2.941493 12 H 2.130174 5.613429 4.306657 5.013109 4.658251 13 H 1.088936 5.937771 2.459461 4.305385 5.305696 14 H 4.042727 5.101019 5.935346 5.613030 4.021603 15 H 4.600519 3.721650 6.002078 4.924482 2.699815 16 H 4.918704 1.799998 5.560396 3.720142 1.079971 17 S 3.884163 4.564156 4.106665 3.914495 4.234579 18 O 4.178912 4.952176 3.677195 3.744500 4.862286 19 O 3.776607 5.303109 4.667630 4.816823 4.713472 11 12 13 14 15 11 C 0.000000 12 H 2.637803 0.000000 13 H 4.573223 2.493715 0.000000 14 H 1.080337 2.436139 4.763717 0.000000 15 H 1.080081 3.717843 5.560726 1.801028 0.000000 16 H 2.698613 4.922493 6.002103 3.721628 2.081158 17 S 4.735175 4.653827 4.459192 5.319979 5.162426 18 O 5.805130 5.462810 4.603381 6.453305 6.259236 19 O 4.303773 3.941961 4.235235 4.624669 4.865747 16 17 18 19 16 H 0.000000 17 S 4.803231 0.000000 18 O 5.626639 1.407452 0.000000 19 O 5.085954 1.406508 2.624226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674839 0.6824917 0.6662726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7268928430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133666402696E-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=5.39D-03 Max=8.84D-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 -0.000119381 -0.000004052 0.000118403 2 6 -0.000137187 0.000005791 0.000146883 3 6 -0.000077862 0.000014214 0.000096680 4 6 -0.000042313 0.000017558 0.000049374 5 6 -0.000001826 0.000023973 0.000002887 6 6 -0.000040164 0.000029239 0.000039617 7 1 -0.000009183 -0.000000955 0.000007877 8 1 -0.000016494 -0.000002369 0.000010191 9 1 -0.000020249 -0.000007926 0.000013923 10 6 -0.000064552 0.000016351 0.000078431 11 6 -0.000051810 0.000021580 0.000053942 12 1 0.000007808 0.000012012 -0.000001017 13 1 -0.000001287 0.000005696 0.000000879 14 1 -0.000001605 0.000004658 0.000002576 15 1 -0.000005251 -0.000002015 0.000009297 16 1 0.000003283 0.000001258 0.000007006 17 16 0.000337349 -0.000091433 -0.000341967 18 8 -0.000090708 0.000014087 -0.000070654 19 8 0.000331431 -0.000057668 -0.000224327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341967 RMS 0.000096227 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 = 0.028860003 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.94732 # 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 0.287732 -0.391099 2.020275 2 6 0 -0.248169 0.785863 1.643745 3 6 0 -1.337013 0.871339 0.655010 4 6 0 -1.857064 -0.410191 0.107188 5 6 0 -1.201252 -1.650320 0.558309 6 6 0 -0.196909 -1.645073 1.455481 7 1 0 -1.446221 3.005483 0.671561 8 1 0 1.095993 -0.449534 2.749023 9 1 0 0.104567 1.729775 2.060328 10 6 0 -1.813670 2.069676 0.278152 11 6 0 -2.880539 -0.466897 -0.761267 12 1 0 -1.570948 -2.579398 0.122535 13 1 0 0.285192 -2.563189 1.787817 14 1 0 -3.261998 -1.392016 -1.168404 15 1 0 -3.406572 0.402710 -1.126839 16 1 0 -2.607737 2.199093 -0.442283 17 16 0 1.770053 0.358900 -1.247097 18 8 0 2.801429 0.654356 -0.336234 19 8 0 1.278783 -0.766269 -1.933275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.469310 1.473256 0.000000 4 C 2.874094 2.525886 1.487576 0.000000 5 C 2.437223 2.832230 2.527161 1.473607 0.000000 6 C 1.458191 2.438754 2.876268 2.469604 1.346718 7 H 4.045045 2.703180 2.137001 3.486279 4.663618 8 H 1.089851 2.134155 3.471183 3.962498 3.393884 9 H 2.129145 1.090382 2.188603 3.498887 3.922533 10 C 3.675092 2.442092 1.343591 2.486132 3.780465 11 C 4.216712 3.779267 2.485797 1.343476 2.441674 12 H 3.441622 3.922857 3.499406 2.188048 1.090761 13 H 2.184495 3.394317 3.963683 3.471193 2.134137 14 H 4.875458 4.662028 3.486142 2.136575 2.700914 15 H 4.917554 4.218821 2.770862 2.141169 3.452258 16 H 4.599677 3.451998 2.140496 2.770161 4.218692 17 S 3.665447 3.551407 3.678922 3.947350 4.015609 18 O 3.600664 3.638359 4.261026 4.799108 4.704593 19 O 4.093103 4.187573 4.027824 3.758167 3.624929 6 7 8 9 10 6 C 0.000000 7 H 4.878830 0.000000 8 H 2.184985 4.766114 0.000000 9 H 3.441849 2.441526 2.491308 0.000000 10 C 4.218931 1.079594 4.573595 2.640326 0.000000 11 C 3.674770 4.020906 5.304266 4.658071 2.941565 12 H 2.130186 5.613188 4.306662 5.013119 4.658006 13 H 1.088948 5.937502 2.459442 4.305395 5.305446 14 H 4.042720 5.101031 5.935200 5.612847 4.021628 15 H 4.600405 3.721781 6.001810 4.924148 2.700021 16 H 4.918456 1.800010 5.560331 3.720204 1.079962 17 S 3.897278 4.585856 4.132421 3.948697 4.253965 18 O 4.181823 4.958425 3.694035 3.764718 4.866184 19 O 3.799161 5.332628 4.696557 4.853646 4.743022 11 12 13 14 15 11 C 0.000000 12 H 2.637952 0.000000 13 H 4.573196 2.493729 0.000000 14 H 1.080332 2.436401 4.763765 0.000000 15 H 1.080079 3.717985 5.560657 1.801019 0.000000 16 H 2.698828 4.922187 6.001810 3.721743 2.081765 17 S 4.748261 4.655295 4.467004 5.328550 5.178207 18 O 5.807118 5.457592 4.603872 6.453316 6.263199 19 O 4.331649 3.954081 4.250020 4.647072 4.895855 16 17 18 19 16 H 0.000000 17 S 4.816543 0.000000 18 O 5.626414 1.407374 0.000000 19 O 5.110916 1.406482 2.624341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638248 0.6781075 0.6617063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3782208020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134155160458E-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=1.89D-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 -0.000108547 -0.000003333 0.000104279 2 6 -0.000126134 0.000005756 0.000134517 3 6 -0.000071870 0.000014108 0.000089530 4 6 -0.000037788 0.000017301 0.000044618 5 6 0.000002418 0.000025288 -0.000002274 6 6 -0.000031361 0.000031350 0.000031377 7 1 -0.000008914 -0.000001125 0.000007295 8 1 -0.000015347 -0.000002424 0.000008606 9 1 -0.000019381 -0.000008767 0.000012195 10 6 -0.000061674 0.000016913 0.000074353 11 6 -0.000048834 0.000021413 0.000050742 12 1 0.000008145 0.000012998 -0.000000824 13 1 -0.000000661 0.000006462 0.000000134 14 1 -0.000001426 0.000004877 0.000002479 15 1 -0.000004593 -0.000002715 0.000009250 16 1 0.000003147 0.000001333 0.000007041 17 16 0.000290158 -0.000104232 -0.000301886 18 8 -0.000086489 0.000012304 -0.000069826 19 8 0.000319150 -0.000047509 -0.000201607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319150 RMS 0.000087603 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 = 0.031807716 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.25052 # 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 0.279000 -0.390287 2.029743 2 6 0 -0.258934 0.786545 1.655783 3 6 0 -1.343567 0.872693 0.662493 4 6 0 -1.860522 -0.408430 0.110797 5 6 0 -1.201155 -1.648207 0.557642 6 6 0 -0.199447 -1.643403 1.457751 7 1 0 -1.453814 3.006737 0.680977 8 1 0 1.084416 -0.449277 2.761547 9 1 0 0.089374 1.729883 2.077334 10 6 0 -1.819043 2.071223 0.284781 11 6 0 -2.884755 -0.465078 -0.756760 12 1 0 -1.566329 -2.576610 0.116666 13 1 0 0.285004 -2.561292 1.787327 14 1 0 -3.264118 -1.389877 -1.166562 15 1 0 -3.413793 0.404261 -1.118609 16 1 0 -2.609696 2.201133 -0.439298 17 16 0 1.778028 0.355727 -1.257521 18 8 0 2.799503 0.656643 -0.337444 19 8 0 1.298530 -0.771794 -1.948118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469254 1.473253 0.000000 4 C 2.874063 2.525872 1.487578 0.000000 5 C 2.437273 2.832262 2.527096 1.473596 0.000000 6 C 1.458213 2.438729 2.876141 2.469537 1.346713 7 H 4.044946 2.703191 2.136970 3.486242 4.663427 8 H 1.089822 2.134141 3.471129 3.962424 3.393886 9 H 2.129165 1.090372 2.188578 3.498821 3.922553 10 C 3.675011 2.442128 1.343584 2.486096 3.780265 11 C 4.216579 3.779135 2.485794 1.343472 2.441712 12 H 3.441673 3.922878 3.499321 2.188057 1.090754 13 H 2.184506 3.394287 3.963553 3.471146 2.134131 14 H 4.875369 4.661928 3.486141 2.136578 2.701006 15 H 4.917331 4.218593 2.770846 2.141158 3.452277 16 H 4.599585 3.452029 2.140509 2.770141 4.218447 17 S 3.689136 3.580804 3.701090 3.961727 4.023195 18 O 3.612835 3.652926 4.267504 4.801160 4.703061 19 O 4.124120 4.224004 4.062057 3.788242 3.646280 6 7 8 9 10 6 C 0.000000 7 H 4.878588 0.000000 8 H 2.184977 4.766070 0.000000 9 H 3.441854 2.441639 2.491384 0.000000 10 C 4.218696 1.079606 4.573551 2.640420 0.000000 11 C 3.674695 4.020968 5.304060 4.657831 2.941662 12 H 2.130200 5.612921 4.306668 5.013129 4.657734 13 H 1.088960 5.937209 2.459425 4.305411 5.305173 14 H 4.042709 5.101060 5.935024 5.612635 4.021673 15 H 4.600280 3.721950 6.001502 4.923770 2.700277 16 H 4.918185 1.800022 5.560265 3.720282 1.079953 17 S 3.908916 4.607650 4.157167 3.982602 4.273236 18 O 4.184094 4.964961 3.710570 3.785208 4.870234 19 O 3.821463 5.363286 4.725548 4.891290 4.773662 11 12 13 14 15 11 C 0.000000 12 H 2.638123 0.000000 13 H 4.573168 2.493747 0.000000 14 H 1.080327 2.436698 4.763816 0.000000 15 H 1.080077 3.718148 5.560582 1.801009 0.000000 16 H 2.699096 4.921843 6.001486 3.721899 2.082494 17 S 4.760885 4.655289 4.473166 5.336538 5.193907 18 O 5.809034 5.451664 4.603528 6.453153 6.267294 19 O 4.360422 3.965868 4.264163 4.670183 4.927188 16 17 18 19 16 H 0.000000 17 S 4.829818 0.000000 18 O 5.626301 1.407304 0.000000 19 O 5.137029 1.406466 2.624429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604253 0.6738064 0.6572290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0369391431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Endo TS 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134602910525E-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=1.88D-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=7.11D-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 -0.000098182 -0.000002640 0.000090631 2 6 -0.000115174 0.000005388 0.000122549 3 6 -0.000066283 0.000013747 0.000082609 4 6 -0.000033765 0.000016812 0.000040191 5 6 0.000005545 0.000026425 -0.000006734 6 6 -0.000023433 0.000033112 0.000024045 7 1 -0.000008649 -0.000001315 0.000006741 8 1 -0.000014153 -0.000002464 0.000007126 9 1 -0.000018443 -0.000009586 0.000010508 10 6 -0.000059062 0.000017290 0.000070511 11 6 -0.000045995 0.000021134 0.000047592 12 1 0.000008308 0.000013882 -0.000000586 13 1 -0.000000168 0.000007233 -0.000000529 14 1 -0.000001274 0.000005085 0.000002386 15 1 -0.000003888 -0.000003451 0.000009186 16 1 0.000002892 0.000001412 0.000007017 17 16 0.000246114 -0.000117057 -0.000266832 18 8 -0.000081619 0.000010677 -0.000068316 19 8 0.000307230 -0.000035683 -0.000178095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307230 RMS 0.000079796 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 = 0.035699610 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.55371 # 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 -14.55371 2 -0.01986 -14.25052 3 -0.01981 -13.94732 4 -0.01975 -13.64412 5 -0.01970 -13.34092 6 -0.01963 -13.03771 7 -0.01957 -12.73450 8 -0.01949 -12.43129 9 -0.01942 -12.12808 10 -0.01933 -11.82487 11 -0.01924 -11.52166 12 -0.01915 -11.21845 13 -0.01905 -10.91524 14 -0.01894 -10.61203 15 -0.01883 -10.30883 16 -0.01871 -10.00563 17 -0.01858 -9.70242 18 -0.01844 -9.39921 19 -0.01829 -9.09600 20 -0.01812 -8.79279 21 -0.01795 -8.48957 22 -0.01775 -8.18635 23 -0.01754 -7.88313 24 -0.01732 -7.57991 25 -0.01707 -7.27669 26 -0.01680 -6.97348 27 -0.01650 -6.67026 28 -0.01618 -6.36706 29 -0.01582 -6.06386 30 -0.01544 -5.76066 31 -0.01501 -5.45747 32 -0.01455 -5.15428 33 -0.01405 -4.85108 34 -0.01349 -4.54788 35 -0.01289 -4.24467 36 -0.01222 -3.94146 37 -0.01150 -3.63824 38 -0.01071 -3.33501 39 -0.00985 -3.03178 40 -0.00891 -2.72856 41 -0.00791 -2.42533 42 -0.00683 -2.12212 43 -0.00569 -1.81891 44 -0.00451 -1.51571 45 -0.00330 -1.21253 46 -0.00214 -0.90937 47 -0.00109 -0.60623 48 -0.00031 -0.30312 49 0.00000 0.00000 50 -0.00040 0.30318 51 -0.00176 0.60634 52 -0.00421 0.90952 53 -0.00771 1.21272 54 -0.01202 1.51592 55 -0.01677 1.81910 56 -0.02155 2.12222 57 -0.02595 2.42517 58 -0.02968 2.72773 59 -0.03264 3.02984 60 -0.03489 3.33186 61 -0.03653 3.63360 62 -0.03770 3.93479 63 -0.03853 4.23641 64 -0.03913 4.53846 65 -0.03957 4.84033 66 -0.03989 5.14201 67 -0.04011 5.44389 68 -0.04028 5.74620 69 -0.04040 6.04889 70 -0.04048 6.35151 71 -0.04052 6.65044 -------------------------------------------------------------------------- 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 0.279000 -0.390287 2.029743 2 6 0 -0.258934 0.786545 1.655783 3 6 0 -1.343567 0.872693 0.662493 4 6 0 -1.860522 -0.408430 0.110797 5 6 0 -1.201155 -1.648207 0.557642 6 6 0 -0.199447 -1.643403 1.457751 7 1 0 -1.453814 3.006737 0.680977 8 1 0 1.084416 -0.449277 2.761547 9 1 0 0.089374 1.729883 2.077334 10 6 0 -1.819043 2.071223 0.284781 11 6 0 -2.884755 -0.465078 -0.756760 12 1 0 -1.566329 -2.576610 0.116666 13 1 0 0.285004 -2.561292 1.787327 14 1 0 -3.264118 -1.389877 -1.166562 15 1 0 -3.413793 0.404261 -1.118609 16 1 0 -2.609696 2.201133 -0.439298 17 16 0 1.778028 0.355727 -1.257521 18 8 0 2.799503 0.656643 -0.337444 19 8 0 1.298530 -0.771794 -1.948118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469254 1.473253 0.000000 4 C 2.874063 2.525872 1.487578 0.000000 5 C 2.437273 2.832262 2.527096 1.473596 0.000000 6 C 1.458213 2.438729 2.876141 2.469537 1.346713 7 H 4.044946 2.703191 2.136970 3.486242 4.663427 8 H 1.089822 2.134141 3.471129 3.962424 3.393886 9 H 2.129165 1.090372 2.188578 3.498821 3.922553 10 C 3.675011 2.442128 1.343584 2.486096 3.780265 11 C 4.216579 3.779135 2.485794 1.343472 2.441712 12 H 3.441673 3.922878 3.499321 2.188057 1.090754 13 H 2.184506 3.394287 3.963553 3.471146 2.134131 14 H 4.875369 4.661928 3.486141 2.136578 2.701006 15 H 4.917331 4.218593 2.770846 2.141158 3.452277 16 H 4.599585 3.452029 2.140509 2.770141 4.218447 17 S 3.689136 3.580804 3.701090 3.961727 4.023195 18 O 3.612835 3.652926 4.267504 4.801160 4.703061 19 O 4.124120 4.224004 4.062057 3.788242 3.646280 6 7 8 9 10 6 C 0.000000 7 H 4.878588 0.000000 8 H 2.184977 4.766070 0.000000 9 H 3.441854 2.441639 2.491384 0.000000 10 C 4.218696 1.079606 4.573551 2.640420 0.000000 11 C 3.674695 4.020968 5.304060 4.657831 2.941662 12 H 2.130200 5.612921 4.306668 5.013129 4.657734 13 H 1.088960 5.937209 2.459425 4.305411 5.305173 14 H 4.042709 5.101060 5.935024 5.612635 4.021673 15 H 4.600280 3.721950 6.001502 4.923770 2.700277 16 H 4.918185 1.800022 5.560265 3.720282 1.079953 17 S 3.908916 4.607650 4.157167 3.982602 4.273236 18 O 4.184094 4.964961 3.710570 3.785208 4.870234 19 O 3.821463 5.363286 4.725548 4.891290 4.773662 11 12 13 14 15 11 C 0.000000 12 H 2.638123 0.000000 13 H 4.573168 2.493747 0.000000 14 H 1.080327 2.436698 4.763816 0.000000 15 H 1.080077 3.718148 5.560582 1.801009 0.000000 16 H 2.699096 4.921843 6.001486 3.721899 2.082494 17 S 4.760885 4.655289 4.473166 5.336538 5.193907 18 O 5.809034 5.451664 4.603528 6.453153 6.267294 19 O 4.360422 3.965868 4.264163 4.670183 4.927188 16 17 18 19 16 H 0.000000 17 S 4.829818 0.000000 18 O 5.626301 1.407304 0.000000 19 O 5.137029 1.406466 2.624429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604253 0.6738064 0.6572290 ********************************************************************** 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 -0.01482 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 4.195167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939053 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.954157 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150291 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157365 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842379 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849237 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844237 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.374981 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.349393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846344 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848653 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841784 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843014 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840902 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855458 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576790 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.568623 Mulliken charges: 1 1 C -0.122172 2 C -0.195167 3 C 0.060947 4 C 0.045843 5 C -0.150291 6 C -0.157365 7 H 0.157621 8 H 0.150763 9 H 0.155763 10 C -0.374981 11 C -0.349393 12 H 0.153656 13 H 0.151347 14 H 0.158216 15 H 0.156986 16 H 0.159098 17 S 1.144542 18 O -0.576790 19 O -0.568623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028591 2 C -0.039403 3 C 0.060947 4 C 0.045843 5 C 0.003364 6 C -0.006019 10 C -0.058262 11 C -0.034191 17 S 1.144542 18 O -0.576790 19 O -0.568623 APT charges: 1 1 C -0.122172 2 C -0.195167 3 C 0.060947 4 C 0.045843 5 C -0.150291 6 C -0.157365 7 H 0.157621 8 H 0.150763 9 H 0.155763 10 C -0.374981 11 C -0.349393 12 H 0.153656 13 H 0.151347 14 H 0.158216 15 H 0.156986 16 H 0.159098 17 S 1.144542 18 O -0.576790 19 O -0.568623 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028591 2 C -0.039403 3 C 0.060947 4 C 0.045843 5 C 0.003364 6 C -0.006019 10 C -0.058262 11 C -0.034191 17 S 1.144542 18 O -0.576790 19 O -0.568623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0532 Y= 0.8419 Z= -0.3464 Tot= 1.3921 N-N= 3.270369391431D+02 E-N=-5.827059056522D+02 KE=-3.416341258546D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.872 4.328 93.110 49.892 11.140 61.114 This type of calculation cannot be archived. THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 7 minutes 23.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 17:08:02 2017.