Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\I RC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.57184 -0.3762 1.72964 C 0.20522 0.82158 1.13168 C -1.05169 0.91377 0.35988 C -1.56007 -0.37636 -0.17968 C -0.67984 -1.55405 0.05261 C 0.12141 -1.59899 1.18573 H -1.31454 3.02148 0.57669 H 1.30584 -0.38835 2.53803 H 0.62285 1.76207 1.49623 C -1.67609 2.0867 0.17629 C -2.73099 -0.51373 -0.81634 H -0.88478 -2.45322 -0.5313 H 0.51516 -2.53947 1.55806 H -3.41784 0.30385 -0.98594 O 2.75913 0.48616 -0.36672 O 0.65237 -0.83833 -1.16848 S 1.39796 0.37218 -0.78888 H -2.59717 2.19434 -0.3759 H -3.08765 -1.45457 -1.21107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571840 -0.376199 1.729643 2 6 0 0.205223 0.821576 1.131679 3 6 0 -1.051685 0.913773 0.359882 4 6 0 -1.560073 -0.376362 -0.179684 5 6 0 -0.679843 -1.554050 0.052606 6 6 0 0.121408 -1.598989 1.185732 7 1 0 -1.314537 3.021483 0.576685 8 1 0 1.305844 -0.388353 2.538025 9 1 0 0.622845 1.762073 1.496226 10 6 0 -1.676087 2.086700 0.176286 11 6 0 -2.730993 -0.513725 -0.816337 12 1 0 -0.884775 -2.453224 -0.531298 13 1 0 0.515158 -2.539474 1.558064 14 1 0 -3.417837 0.303846 -0.985935 15 8 0 2.759133 0.486161 -0.366721 16 8 0 0.652366 -0.838325 -1.168475 17 16 0 1.397961 0.372178 -0.788880 18 1 0 -2.597169 2.194338 -0.375902 19 1 0 -3.087645 -1.454566 -1.211072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388032 0.000000 3 C 2.485177 1.477832 0.000000 4 C 2.861919 2.504196 1.487964 0.000000 5 C 2.401353 2.755239 2.514525 1.488527 0.000000 6 C 1.412071 2.422619 2.893466 2.487279 1.388523 7 H 4.053637 2.730802 2.135073 3.489661 4.648978 8 H 1.091967 2.157105 3.463781 3.949629 3.388084 9 H 2.151579 1.091713 2.194297 3.485213 3.844178 10 C 3.678582 2.460212 1.341396 2.491355 3.776620 11 C 4.172485 3.768177 2.498263 1.339869 2.458568 12 H 3.398178 3.831175 3.486937 2.212016 1.091538 13 H 2.170809 3.402135 3.976877 3.464882 2.159975 14 H 4.873843 4.228344 2.789607 2.136355 3.467990 15 O 3.150025 2.979960 3.902965 4.408454 4.020554 16 O 2.935836 2.871570 2.882622 2.466983 1.943729 17 S 2.754179 2.305023 2.759302 3.111494 2.955626 18 H 4.591688 3.465642 2.137696 2.778951 4.232041 19 H 4.816898 4.638134 3.496006 2.135360 2.721082 6 7 8 9 10 6 C 0.000000 7 H 4.876642 0.000000 8 H 2.167308 4.726546 0.000000 9 H 3.412416 2.486990 2.485189 0.000000 10 C 4.223064 1.079285 4.538239 2.670714 0.000000 11 C 3.649968 4.055188 5.250097 4.666415 2.976632 12 H 2.165713 5.602208 4.299215 4.914519 4.662377 13 H 1.085441 5.935919 2.492555 4.303339 5.302108 14 H 4.567622 3.775077 5.933852 4.961316 2.750094 15 O 3.703452 4.890057 3.363684 3.108416 4.746342 16 O 2.530379 4.670376 3.790468 3.723382 3.973141 17 S 3.068253 4.030041 3.413970 2.784658 3.649781 18 H 4.921249 1.799093 5.513146 3.749694 1.079301 19 H 4.007936 5.135660 5.873269 5.607492 4.056824 11 12 13 14 15 11 C 0.000000 12 H 2.692847 0.000000 13 H 4.503214 2.516483 0.000000 14 H 1.081176 3.771543 5.479494 0.000000 15 O 5.598519 4.684564 4.230211 6.210606 0.000000 16 O 3.417087 2.318770 3.216636 4.231362 2.614487 17 S 4.223013 3.641446 3.842552 4.820312 1.429685 18 H 2.746907 4.955429 5.986299 2.149325 5.622092 19 H 1.080832 2.512379 4.671759 1.803254 6.218051 16 17 18 19 16 O 0.000000 17 S 1.471503 0.000000 18 H 4.514941 4.410429 0.000000 19 H 3.790679 4.861677 3.775258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588589 0.9422625 0.8590108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7643404284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644061584097E-02 A.U. after 20 cycles NFock= 19 Conv=0.97D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-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 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 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 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996847 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349683 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900563 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008090 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877131 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353763 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838673 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 0.828588 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400783 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327582 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854864 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827417 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839668 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628693 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624169 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810139 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838103 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.841808 Mulliken charges: 1 1 C 0.003153 2 C -0.349683 3 C 0.099437 4 C -0.008090 5 C 0.122869 6 C -0.353763 7 H 0.161327 8 H 0.146563 9 H 0.171412 10 C -0.400783 11 C -0.327582 12 H 0.145136 13 H 0.172583 14 H 0.160332 15 O -0.628693 16 O -0.624169 17 S 1.189861 18 H 0.161897 19 H 0.158192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149716 2 C -0.178272 3 C 0.099437 4 C -0.008090 5 C 0.268005 6 C -0.181180 10 C -0.077559 11 C -0.009057 15 O -0.628693 16 O -0.624169 17 S 1.189861 APT charges: 1 1 C 0.003153 2 C -0.349683 3 C 0.099437 4 C -0.008090 5 C 0.122869 6 C -0.353763 7 H 0.161327 8 H 0.146563 9 H 0.171412 10 C -0.400783 11 C -0.327582 12 H 0.145136 13 H 0.172583 14 H 0.160332 15 O -0.628693 16 O -0.624169 17 S 1.189861 18 H 0.161897 19 H 0.158192 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149716 2 C -0.178272 3 C 0.099437 4 C -0.008090 5 C 0.268005 6 C -0.181180 10 C -0.077559 11 C -0.009057 15 O -0.628693 16 O -0.624169 17 S 1.189861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4729 Y= 0.3394 Z= 0.0818 Tot= 2.4974 N-N= 3.477643404284D+02 E-N=-6.237563587907D+02 KE=-3.449011593685D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.249 15.570 98.091 20.924 3.372 65.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000522 0.000002471 0.000001709 2 6 -0.000000849 -0.000000897 0.000002563 3 6 -0.000003324 0.000001795 0.000001000 4 6 0.000003139 0.000000111 0.000000287 5 6 0.000000874 -0.000001794 -0.000001318 6 6 -0.000001243 -0.000000657 -0.000000765 7 1 -0.000000220 -0.000000018 0.000000173 8 1 0.000000330 0.000000307 -0.000000765 9 1 0.000001237 0.000000296 -0.000000728 10 6 -0.000000191 -0.000001059 0.000000708 11 6 -0.000001028 0.000000265 -0.000000849 12 1 -0.000000295 -0.000000277 -0.000000417 13 1 -0.000000781 -0.000000222 0.000000164 14 1 -0.000000015 -0.000000209 0.000000288 15 8 0.000000281 -0.000000316 -0.000000575 16 8 0.000001521 0.000002496 0.000003341 17 16 0.000000651 -0.000002452 -0.000004579 18 1 0.000000297 0.000000071 -0.000000115 19 1 0.000000137 0.000000089 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004579 RMS 0.000001366 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 0.519762 -0.378005 1.746881 2 6 0 0.163591 0.823622 1.132723 3 6 0 -1.103076 0.917452 0.376926 4 6 0 -1.611327 -0.372172 -0.163799 5 6 0 -0.713246 -1.542239 0.050926 6 6 0 0.072945 -1.593447 1.205531 7 1 0 -1.366027 3.024702 0.594261 8 1 0 1.244012 -0.382862 2.564168 9 1 0 0.576723 1.762406 1.506778 10 6 0 -1.728665 2.089824 0.195191 11 6 0 -2.783187 -0.512220 -0.797223 12 1 0 -0.921889 -2.445496 -0.526239 13 1 0 0.450299 -2.538619 1.582155 14 1 0 -3.473823 0.303762 -0.960750 15 8 0 2.706132 0.486738 -0.347920 16 8 0 0.586355 -0.844301 -1.136270 17 16 0 1.341425 0.376999 -0.765156 18 1 0 -2.651708 2.197114 -0.353531 19 1 0 -3.137729 -1.452697 -1.194758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395692 0.000000 3 C 2.487687 1.477998 0.000000 4 C 2.862214 2.502244 1.487896 0.000000 5 C 2.398335 2.745255 2.511638 1.490541 0.000000 6 C 1.403568 2.419863 2.893826 2.490652 1.397795 7 H 4.057480 2.733940 2.134684 3.489066 4.645243 8 H 1.092026 2.161469 3.461744 3.949035 3.389897 9 H 2.154589 1.091746 2.193681 3.483506 3.834606 10 C 3.681487 2.462289 1.341210 2.490797 3.774092 11 C 4.171324 3.767315 2.499072 1.339438 2.462712 12 H 3.394105 3.823290 3.486826 2.214804 1.092027 13 H 2.167997 3.404241 3.976176 3.462968 2.165934 14 H 4.872863 4.228908 2.790418 2.135628 3.471598 15 O 3.148998 2.961471 3.901408 4.405914 3.995994 16 O 2.921373 2.847634 2.871883 2.449165 1.893545 17 S 2.748725 2.277873 2.751732 3.105097 2.927650 18 H 4.593603 3.467181 2.137607 2.778421 4.231310 19 H 4.815127 4.636541 3.496801 2.135490 2.727245 6 7 8 9 10 6 C 0.000000 7 H 4.875612 0.000000 8 H 2.163980 4.722746 0.000000 9 H 3.406800 2.490051 2.483047 0.000000 10 C 4.222922 1.079240 4.534648 2.672503 0.000000 11 C 3.652063 4.056401 5.247286 4.665976 2.977841 12 H 2.171338 5.601414 4.300721 4.907691 4.662668 13 H 1.085169 5.935108 2.498324 4.303543 5.300381 14 H 4.568560 3.776822 5.929121 4.962183 2.751690 15 O 3.697845 4.889933 3.372574 3.098648 4.746818 16 O 2.511741 4.666445 3.786645 3.712238 3.967517 17 S 3.061912 4.023511 3.416325 2.768719 3.644378 18 H 4.921663 1.798940 5.508709 3.751331 1.079174 19 H 4.011188 5.136791 5.871434 5.606455 4.057941 11 12 13 14 15 11 C 0.000000 12 H 2.697298 0.000000 13 H 4.497017 2.517319 0.000000 14 H 1.081455 3.776186 5.472132 0.000000 15 O 5.597537 4.668225 4.238721 6.212961 0.000000 16 O 3.402799 2.282709 3.206097 4.223020 2.624236 17 S 4.219498 3.625761 3.847700 4.819775 1.431277 18 H 2.748571 4.957412 5.983017 2.151598 5.624222 19 H 1.080848 2.518436 4.665235 1.803570 6.215245 16 17 18 19 16 O 0.000000 17 S 1.483047 0.000000 18 H 4.510868 4.407649 0.000000 19 H 3.773906 4.857486 3.776904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5650978 0.9463752 0.8609246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1015190976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\IRC.chk" B after Tr= -0.098280 0.005082 0.033908 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) = 0.604104294467E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074401 -0.001357898 0.000058308 2 6 0.001959180 0.000166098 -0.003531834 3 6 0.000042399 0.000190887 -0.000073971 4 6 -0.000042145 0.000197516 -0.000286630 5 6 0.003629691 0.002008448 -0.004341877 6 6 0.000993347 0.000632438 0.000830725 7 1 0.000006494 0.000009222 -0.000002800 8 1 -0.000229067 0.000059319 0.000106055 9 1 0.000058794 -0.000043579 -0.000075222 10 6 -0.000090670 0.000054179 0.000178610 11 6 -0.000005368 -0.000190092 0.000229417 12 1 0.000138736 0.000023051 -0.000135042 13 1 -0.000273249 0.000022070 0.000087650 14 1 -0.000044176 -0.000052769 0.000098154 15 8 -0.000207581 -0.000491487 0.000273061 16 8 -0.004088940 -0.002971214 0.003422551 17 16 -0.001915693 0.001748757 0.003119918 18 1 -0.000033712 0.000001579 0.000058915 19 1 0.000027559 -0.000006523 -0.000015989 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341877 RMS 0.001395043 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 = 0.000005724 at pt 43 Maximum DWI gradient std dev = 0.037788629 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 0.519846 -0.383315 1.746766 2 6 0 0.173507 0.823231 1.115887 3 6 0 -1.102991 0.918242 0.376702 4 6 0 -1.611360 -0.370893 -0.165041 5 6 0 -0.694747 -1.532597 0.030805 6 6 0 0.076948 -1.590440 1.208325 7 1 0 -1.365560 3.025161 0.593758 8 1 0 1.233186 -0.379610 2.573398 9 1 0 0.580547 1.759934 1.501827 10 6 0 -1.729213 2.090180 0.195943 11 6 0 -2.783494 -0.513146 -0.796291 12 1 0 -0.911064 -2.441921 -0.535356 13 1 0 0.435858 -2.540709 1.588922 14 1 0 -3.477079 0.301587 -0.955114 15 8 0 2.705625 0.484990 -0.346809 16 8 0 0.571715 -0.854520 -1.123386 17 16 0 1.337545 0.379809 -0.759653 18 1 0 -2.653669 2.197284 -0.350193 19 1 0 -3.136300 -1.453256 -1.196268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404889 0.000000 3 C 2.490929 1.478130 0.000000 4 C 2.863076 2.500491 1.487882 0.000000 5 C 2.395957 2.735177 2.508569 1.492679 0.000000 6 C 1.393998 2.417369 2.894363 2.494757 1.409046 7 H 4.062252 2.736757 2.134283 3.488463 4.641127 8 H 1.091873 2.166584 3.459425 3.948489 3.392799 9 H 2.158054 1.091808 2.192863 3.481857 3.825054 10 C 3.685308 2.464102 1.340995 2.490197 3.771194 11 C 4.170858 3.766455 2.499775 1.338884 2.467029 12 H 3.390199 3.816296 3.487031 2.217365 1.092796 13 H 2.164791 3.407152 3.975157 3.460577 2.173082 14 H 4.872849 4.229413 2.791109 2.134796 3.475290 15 O 3.148752 2.943724 3.900863 4.404763 3.971874 16 O 2.909038 2.826263 2.863143 2.432722 1.842789 17 S 2.744654 2.251501 2.745437 3.100509 2.900402 18 H 4.596512 3.468477 2.137505 2.777808 4.230194 19 H 4.813899 4.635005 3.497511 2.135505 2.733712 6 7 8 9 10 6 C 0.000000 7 H 4.874658 0.000000 8 H 2.160190 4.718572 0.000000 9 H 3.400700 2.492532 2.480294 0.000000 10 C 4.223044 1.079208 4.530780 2.673833 0.000000 11 C 3.655294 4.057387 5.244651 4.665299 2.978816 12 H 2.177524 5.600933 4.302939 4.902102 4.663058 13 H 1.084750 5.934170 2.505050 4.303958 5.298402 14 H 4.570705 3.778276 5.924612 4.962626 2.753004 15 O 3.692668 4.889958 3.382783 3.091747 4.747527 16 O 2.494644 4.664069 3.785406 3.705022 3.963100 17 S 3.056783 4.017012 3.420064 2.755373 3.639167 18 H 4.922610 1.798791 5.504127 3.752519 1.079052 19 H 4.015700 5.137697 5.869881 5.605288 4.058828 11 12 13 14 15 11 C 0.000000 12 H 2.700788 0.000000 13 H 4.490488 2.517243 0.000000 14 H 1.081700 3.779877 5.464599 0.000000 15 O 5.597208 4.656479 4.248971 6.215264 0.000000 16 O 3.388356 2.250390 3.196609 4.213980 2.636462 17 S 4.216832 3.615068 3.854643 4.819225 1.432881 18 H 2.749961 4.959151 5.979458 2.153508 5.626188 19 H 1.080860 2.523081 4.658342 1.803818 6.213410 16 17 18 19 16 O 0.000000 17 S 1.497453 0.000000 18 H 4.507153 4.404618 0.000000 19 H 3.756750 4.854487 3.778255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704100 0.9499553 0.8625157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3867099097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = 0.468306870846E-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=6.40D-07 Max=9.42D-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 0.000180959 -0.002528028 0.000166490 2 6 0.004555164 0.000005509 -0.007845032 3 6 0.000000280 0.000369912 -0.000112947 4 6 -0.000099569 0.000511767 -0.000549292 5 6 0.008471670 0.004530353 -0.009509238 6 6 0.001944273 0.001224495 0.001450869 7 1 0.000020093 0.000023421 -0.000019608 8 1 -0.000488073 0.000137225 0.000312375 9 1 0.000143373 -0.000107081 -0.000187937 10 6 -0.000216268 0.000142450 0.000363838 11 6 -0.000102801 -0.000403985 0.000454764 12 1 0.000368945 0.000124582 -0.000306863 13 1 -0.000607201 -0.000017918 0.000233884 14 1 -0.000115233 -0.000097327 0.000212289 15 8 -0.000338346 -0.001070281 0.000697732 16 8 -0.009199481 -0.006723448 0.007694154 17 16 -0.004496542 0.003889940 0.006870527 18 1 -0.000080948 0.000003591 0.000125095 19 1 0.000059704 -0.000015177 -0.000051099 ------------------------------------------------------------------- Cartesian Forces: Max 0.009509238 RMS 0.003119486 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 = 0.000004616 at pt 69 Maximum DWI gradient std dev = 0.012261178 at pt 67 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 = 0.60633 # 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 0.520087 -0.388647 1.747006 2 6 0 0.183321 0.822981 1.099134 3 6 0 -1.103051 0.918959 0.376566 4 6 0 -1.611610 -0.369727 -0.166058 5 6 0 -0.676390 -1.522846 0.010592 6 6 0 0.081002 -1.587610 1.211296 7 1 0 -1.365028 3.025651 0.593143 8 1 0 1.221775 -0.376078 2.583070 9 1 0 0.584051 1.757477 1.497265 10 6 0 -1.729706 2.090513 0.196670 11 6 0 -2.783815 -0.513996 -0.795391 12 1 0 -0.901784 -2.438755 -0.543109 13 1 0 0.420723 -2.542859 1.595734 14 1 0 -3.480161 0.299488 -0.949936 15 8 0 2.705249 0.483311 -0.345606 16 8 0 0.556923 -0.865472 -1.111183 17 16 0 1.333900 0.382986 -0.754198 18 1 0 -2.655544 2.197417 -0.347037 19 1 0 -3.134924 -1.453753 -1.197700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414635 0.000000 3 C 2.494498 1.478536 0.000000 4 C 2.864316 2.499008 1.487879 0.000000 5 C 2.394389 2.725239 2.505671 1.495167 0.000000 6 C 1.384663 2.415366 2.895107 2.499055 1.421101 7 H 4.067247 2.739556 2.133938 3.487949 4.637069 8 H 1.091570 2.172140 3.456963 3.947887 3.396432 9 H 2.161553 1.091960 2.192121 3.480312 3.815682 10 C 3.689356 2.465918 1.340745 2.489639 3.768350 11 C 4.170764 3.765718 2.500362 1.338260 2.471564 12 H 3.386634 3.809638 3.487199 2.219662 1.093745 13 H 2.161801 3.410549 3.973970 3.457859 2.180999 14 H 4.873296 4.230110 2.791774 2.133963 3.479173 15 O 3.148693 2.926221 3.900573 4.403996 3.948040 16 O 2.897925 2.806413 2.855364 2.416932 1.792088 17 S 2.741119 2.225369 2.739457 3.096532 2.873737 18 H 4.599715 3.469818 2.137356 2.777189 4.229102 19 H 4.812988 4.633542 3.498082 2.135388 2.740279 6 7 8 9 10 6 C 0.000000 7 H 4.873940 0.000000 8 H 2.156603 4.714140 0.000000 9 H 3.394767 2.494917 2.477442 0.000000 10 C 4.223354 1.079196 4.526612 2.675058 0.000000 11 C 3.658773 4.058335 5.241924 4.664589 2.979731 12 H 2.183634 5.600483 4.305477 4.896857 4.663368 13 H 1.084299 5.933161 2.512261 4.304563 5.296212 14 H 4.573177 3.779795 5.920027 4.963099 2.754373 15 O 3.687726 4.889980 3.393580 3.085312 4.748262 16 O 2.478285 4.662560 3.785372 3.699271 3.959419 17 S 3.052240 4.010389 3.424341 2.742369 3.633934 18 H 4.923770 1.798706 5.499273 3.753662 1.078991 19 H 4.020368 5.138552 5.868256 5.604071 4.059646 11 12 13 14 15 11 C 0.000000 12 H 2.703773 0.000000 13 H 4.483618 2.516845 0.000000 14 H 1.081913 3.783056 5.456763 0.000000 15 O 5.597031 4.646306 4.259760 6.217580 0.000000 16 O 3.373988 2.219404 3.187409 4.204899 2.649647 17 S 4.214481 3.606253 3.862206 4.818762 1.434438 18 H 2.751224 4.960667 5.975616 2.155369 5.628167 19 H 1.080867 2.526981 4.651026 1.804003 6.211755 16 17 18 19 16 O 0.000000 17 S 1.513201 0.000000 18 H 4.503904 4.401545 0.000000 19 H 3.739424 4.851875 3.779480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752391 0.9533121 0.8639422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6499124676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = 0.223227999879E-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=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-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 0.000347291 -0.003656513 0.000414140 2 6 0.007313131 -0.000196691 -0.012371054 3 6 -0.000109031 0.000520784 -0.000127919 4 6 -0.000248104 0.000800447 -0.000717341 5 6 0.013590384 0.007245483 -0.014902646 6 6 0.002886365 0.001752369 0.002075985 7 1 0.000037319 0.000039001 -0.000041733 8 1 -0.000786239 0.000236085 0.000561002 9 1 0.000225600 -0.000165475 -0.000292462 10 6 -0.000325545 0.000227946 0.000564860 11 6 -0.000229442 -0.000603900 0.000687374 12 1 0.000533044 0.000200836 -0.000427316 13 1 -0.000997902 -0.000071248 0.000394192 14 1 -0.000182870 -0.000146254 0.000318472 15 8 -0.000377087 -0.001672179 0.001221054 16 8 -0.014609872 -0.011162212 0.011714501 17 16 -0.007032077 0.006670053 0.010819593 18 1 -0.000126650 0.000004010 0.000194240 19 1 0.000091685 -0.000022543 -0.000084941 ------------------------------------------------------------------- Cartesian Forces: Max 0.014902646 RMS 0.004941512 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 = 0.006572791 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 0.520473 -0.393665 1.747539 2 6 0 0.193230 0.822682 1.082394 3 6 0 -1.103216 0.919615 0.376418 4 6 0 -1.611974 -0.368641 -0.166939 5 6 0 -0.658023 -1.513022 -0.009522 6 6 0 0.084895 -1.585069 1.214140 7 1 0 -1.364389 3.026212 0.592380 8 1 0 1.209613 -0.372200 2.593226 9 1 0 0.587676 1.755014 1.492559 10 6 0 -1.730143 2.090834 0.197435 11 6 0 -2.784157 -0.514811 -0.794468 12 1 0 -0.893664 -2.435760 -0.549794 13 1 0 0.404711 -2.545035 1.602572 14 1 0 -3.483221 0.297318 -0.944923 15 8 0 2.704935 0.481608 -0.344312 16 8 0 0.542143 -0.877013 -1.099552 17 16 0 1.330333 0.386492 -0.748715 18 1 0 -2.657472 2.197473 -0.343809 19 1 0 -3.133497 -1.454213 -1.199117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424433 0.000000 3 C 2.498208 1.479382 0.000000 4 C 2.865865 2.497768 1.487842 0.000000 5 C 2.393549 2.715222 2.502972 1.498135 0.000000 6 C 1.376113 2.413786 2.896002 2.503286 1.433342 7 H 4.072181 2.742596 2.133683 3.487534 4.633129 8 H 1.091128 2.177933 3.454302 3.947136 3.400565 9 H 2.164799 1.092275 2.191524 3.478837 3.806320 10 C 3.693349 2.467939 1.340457 2.489126 3.765640 11 C 4.170978 3.765147 2.500822 1.337599 2.476491 12 H 3.383441 3.803001 3.487165 2.221604 1.094927 13 H 2.159354 3.414210 3.972543 3.454689 2.189362 14 H 4.874052 4.231113 2.792422 2.133149 3.483396 15 O 3.148622 2.908691 3.900424 4.403418 3.924298 16 O 2.887910 2.787757 2.848432 2.401756 1.741571 17 S 2.737846 2.199141 2.733551 3.092872 2.847476 18 H 4.602941 3.471398 2.137138 2.776561 4.228157 19 H 4.812385 4.632134 3.498487 2.135156 2.747101 6 7 8 9 10 6 C 0.000000 7 H 4.873492 0.000000 8 H 2.153583 4.709361 0.000000 9 H 3.389168 2.497364 2.474533 0.000000 10 C 4.223779 1.079208 4.522003 2.676266 0.000000 11 C 3.662161 4.059302 5.238990 4.663888 2.980638 12 H 2.189227 5.599936 4.308205 4.891642 4.663485 13 H 1.083834 5.932032 2.520015 4.305346 5.293703 14 H 4.575630 3.781483 5.915188 4.963708 2.755897 15 O 3.683006 4.889970 3.405012 3.078709 4.749001 16 O 2.462435 4.661831 3.786418 3.694412 3.956460 17 S 3.048108 4.003522 3.429104 2.729048 3.628566 18 H 4.924978 1.798700 5.493973 3.754864 1.079008 19 H 4.024796 5.139398 5.866450 5.602802 4.060433 11 12 13 14 15 11 C 0.000000 12 H 2.706266 0.000000 13 H 4.476214 2.516029 0.000000 14 H 1.082072 3.785716 5.448369 0.000000 15 O 5.596929 4.637151 4.271060 6.219965 0.000000 16 O 3.359842 2.189398 3.178468 4.196012 2.663439 17 S 4.212299 3.598726 3.870294 4.818376 1.436008 18 H 2.752385 4.961884 5.971327 2.157264 5.630240 19 H 1.080859 2.530199 4.643089 1.804101 6.210103 16 17 18 19 16 O 0.000000 17 S 1.529959 0.000000 18 H 4.501239 4.398430 0.000000 19 H 3.722016 4.849416 3.780603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5797277 0.9565276 0.8652484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8998524746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.126522655427E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-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 0.000556720 -0.004368304 0.000750313 2 6 0.009856675 -0.000441680 -0.016375942 3 6 -0.000208455 0.000623516 -0.000212619 4 6 -0.000373273 0.001016568 -0.000835063 5 6 0.018007886 0.009595146 -0.019427915 6 6 0.003555907 0.002036024 0.002453880 7 1 0.000059328 0.000055812 -0.000069501 8 1 -0.001087873 0.000342893 0.000803016 9 1 0.000321487 -0.000215453 -0.000416364 10 6 -0.000388274 0.000305201 0.000801775 11 6 -0.000349379 -0.000790789 0.000940407 12 1 0.000628688 0.000262187 -0.000493495 13 1 -0.001388039 -0.000113992 0.000529216 14 1 -0.000249005 -0.000198742 0.000417980 15 8 -0.000435194 -0.002294733 0.001739818 16 8 -0.019142420 -0.015399817 0.014757661 17 16 -0.009317864 0.009617774 0.014477703 18 1 -0.000173635 -0.000001069 0.000274354 19 1 0.000126721 -0.000030543 -0.000115226 ------------------------------------------------------------------- Cartesian Forces: Max 0.019427915 RMS 0.006531103 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 = 0.005464957 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 0.520981 -0.398158 1.748291 2 6 0 0.203427 0.822208 1.065516 3 6 0 -1.103413 0.920223 0.376159 4 6 0 -1.612353 -0.367610 -0.167759 5 6 0 -0.639631 -1.503193 -0.029353 6 6 0 0.088495 -1.582861 1.216650 7 1 0 -1.363595 3.026869 0.591435 8 1 0 1.196506 -0.367887 2.603910 9 1 0 0.591806 1.752530 1.487200 10 6 0 -1.730521 2.091152 0.198302 11 6 0 -2.784521 -0.515640 -0.793465 12 1 0 -0.886432 -2.432775 -0.555648 13 1 0 0.387634 -2.547182 1.609392 14 1 0 -3.486411 0.294940 -0.939784 15 8 0 2.704603 0.479782 -0.342926 16 8 0 0.527558 -0.889052 -1.088477 17 16 0 1.326703 0.390337 -0.743090 18 1 0 -2.659585 2.197417 -0.340223 19 1 0 -3.131924 -1.454678 -1.200565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433985 0.000000 3 C 2.501905 1.480760 0.000000 4 C 2.867628 2.496736 1.487743 0.000000 5 C 2.393353 2.704990 2.500495 1.501630 0.000000 6 C 1.368652 2.412552 2.896981 2.507251 1.445350 7 H 4.076855 2.746059 2.133541 3.487226 4.629359 8 H 1.090566 2.183846 3.451337 3.946116 3.405053 9 H 2.167636 1.092775 2.191100 3.477385 3.796855 10 C 3.697078 2.470310 1.340139 2.488670 3.763135 11 C 4.171411 3.764768 2.501169 1.336937 2.481871 12 H 3.380623 3.796166 3.486823 2.223134 1.096367 13 H 2.157633 3.417970 3.970765 3.450905 2.197878 14 H 4.874969 4.232511 2.793092 2.132391 3.488026 15 O 3.148361 2.890821 3.900264 4.402825 3.900567 16 O 2.878936 2.770046 2.842305 2.387225 1.691521 17 S 2.734574 2.172399 2.727446 3.089262 2.821586 18 H 4.605963 3.473347 2.136843 2.775933 4.227455 19 H 4.812036 4.630755 3.498723 2.134830 2.754200 6 7 8 9 10 6 C 0.000000 7 H 4.873302 0.000000 8 H 2.151358 4.704097 0.000000 9 H 3.383986 2.499985 2.471613 0.000000 10 C 4.224243 1.079237 4.516780 2.677522 0.000000 11 C 3.665207 4.060339 5.235700 4.663220 2.981591 12 H 2.194055 5.599213 4.311056 4.886225 4.663351 13 H 1.083349 5.930690 2.528373 4.306291 5.290737 14 H 4.577805 3.783440 5.909891 4.964542 2.757675 15 O 3.678424 4.889879 3.417125 3.071345 4.749712 16 O 2.446990 4.661866 3.788512 3.690013 3.954281 17 S 3.044216 3.996243 3.434278 2.714745 3.622928 18 H 4.926084 1.798768 5.487999 3.756187 1.079102 19 H 4.028704 5.140283 5.864336 5.601467 4.061240 11 12 13 14 15 11 C 0.000000 12 H 2.708265 0.000000 13 H 4.468047 2.514703 0.000000 14 H 1.082173 3.787859 5.439134 0.000000 15 O 5.596815 4.628583 4.282804 6.222465 0.000000 16 O 3.346093 2.160175 3.169774 4.187588 2.677514 17 S 4.210166 3.592084 3.878794 4.818076 1.437616 18 H 2.753492 4.962777 5.966386 2.159291 5.632477 19 H 1.080838 2.532750 4.634297 1.804114 6.208279 16 17 18 19 16 O 0.000000 17 S 1.547502 0.000000 18 H 4.499340 4.395263 0.000000 19 H 3.704633 4.846929 3.781678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5839965 0.9596787 0.8664701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1434052104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.557437371486E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-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=9.38D-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 0.000743419 -0.004451155 0.001046371 2 6 0.011901807 -0.000779865 -0.019334533 3 6 -0.000222582 0.000672373 -0.000412028 4 6 -0.000388545 0.001143608 -0.000930651 5 6 0.020900993 0.011095295 -0.022145905 6 6 0.003771513 0.002043234 0.002420415 7 1 0.000086034 0.000072215 -0.000100688 8 1 -0.001357388 0.000444708 0.000996456 9 1 0.000437471 -0.000250764 -0.000568461 10 6 -0.000390671 0.000364830 0.001079856 11 6 -0.000443135 -0.000969252 0.001212817 12 1 0.000656959 0.000306069 -0.000508489 13 1 -0.001722665 -0.000133033 0.000615513 14 1 -0.000311325 -0.000253522 0.000511779 15 8 -0.000584256 -0.002933579 0.002175856 16 8 -0.021764477 -0.018579912 0.016265156 17 16 -0.011255435 0.012261545 0.017446863 18 1 -0.000221986 -0.000012716 0.000369653 19 1 0.000164270 -0.000040078 -0.000139980 ------------------------------------------------------------------- Cartesian Forces: Max 0.022145905 RMS 0.007616074 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 = 0.004711118 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 0.521571 -0.402022 1.749172 2 6 0 0.214130 0.821455 1.048245 3 6 0 -1.103552 0.920797 0.375699 4 6 0 -1.612655 -0.366613 -0.168581 5 6 0 -0.621332 -1.493474 -0.048693 6 6 0 0.091721 -1.580960 1.218715 7 1 0 -1.362577 3.027638 0.590269 8 1 0 1.182174 -0.363017 2.615183 9 1 0 0.596818 1.750005 1.480686 10 6 0 -1.730834 2.091476 0.199343 11 6 0 -2.784911 -0.516539 -0.792315 12 1 0 -0.879936 -2.429740 -0.560835 13 1 0 0.369239 -2.549221 1.616193 14 1 0 -3.489883 0.292216 -0.934217 15 8 0 2.704168 0.477718 -0.341430 16 8 0 0.513434 -0.901510 -1.078046 17 16 0 1.322865 0.394579 -0.737189 18 1 0 -2.662015 2.197217 -0.335947 19 1 0 -3.130112 -1.455196 -1.202080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443160 0.000000 3 C 2.505454 1.482725 0.000000 4 C 2.869486 2.495859 1.487565 0.000000 5 C 2.393703 2.694469 2.498269 1.505626 0.000000 6 C 1.362370 2.411564 2.897954 2.510802 1.456853 7 H 4.081131 2.750089 2.133521 3.487023 4.625815 8 H 1.089904 2.189834 3.447899 3.944670 3.409809 9 H 2.170015 1.093463 2.190854 3.475906 3.787221 10 C 3.700382 2.473151 1.339803 2.488279 3.760901 11 C 4.171941 3.764590 2.501431 1.336303 2.487659 12 H 3.378164 3.788982 3.486144 2.224238 1.098071 13 H 2.156700 3.421706 3.968496 3.446317 2.206281 14 H 4.875891 4.234379 2.793845 2.131723 3.493054 15 O 3.147743 2.872219 3.899913 4.402014 3.876885 16 O 2.871013 2.753054 2.837045 2.373498 1.642462 17 S 2.731050 2.144596 2.720832 3.085450 2.796188 18 H 4.608578 3.475763 2.136469 2.775319 4.227068 19 H 4.811845 4.629369 3.498810 2.134434 2.761474 6 7 8 9 10 6 C 0.000000 7 H 4.873304 0.000000 8 H 2.150022 4.698145 0.000000 9 H 3.379213 2.502881 2.468721 0.000000 10 C 4.224643 1.079276 4.510701 2.678882 0.000000 11 C 3.667729 4.061498 5.231861 4.662601 2.982651 12 H 2.198031 5.598300 4.314015 4.880459 4.662970 13 H 1.082836 5.929001 2.537387 4.307377 5.287138 14 H 4.579497 3.785766 5.903870 4.965686 2.759810 15 O 3.673838 4.889638 3.429994 3.062637 4.750357 16 O 2.431996 4.662713 3.791718 3.685729 3.953028 17 S 3.040399 3.988326 3.439788 2.698758 3.616854 18 H 4.926932 1.798893 5.481036 3.757679 1.079266 19 H 4.031906 5.141254 5.861753 5.600049 4.062123 11 12 13 14 15 11 C 0.000000 12 H 2.709769 0.000000 13 H 4.458852 2.512799 0.000000 14 H 1.082224 3.789497 5.428736 0.000000 15 O 5.596590 4.620308 4.294944 6.225116 0.000000 16 O 3.333005 2.131777 3.161434 4.179978 2.691502 17 S 4.207968 3.586113 3.887643 4.817867 1.439282 18 H 2.754605 4.963378 5.960539 2.161556 5.634947 19 H 1.080809 2.534605 4.624392 1.804061 6.206101 16 17 18 19 16 O 0.000000 17 S 1.565633 0.000000 18 H 4.498478 4.392012 0.000000 19 H 3.687462 4.844253 3.782780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881518 0.9628380 0.8676380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3857883732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.103289472352E-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=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-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 0.000838580 -0.003948484 0.001184519 2 6 0.013269137 -0.001199320 -0.021021213 3 6 -0.000091070 0.000673487 -0.000723858 4 6 -0.000262939 0.001182443 -0.001011582 5 6 0.021686426 0.011419655 -0.022550421 6 6 0.003513261 0.001859585 0.002019297 7 1 0.000116592 0.000085649 -0.000130910 8 1 -0.001567789 0.000531231 0.001111289 9 1 0.000566627 -0.000267656 -0.000739289 10 6 -0.000331161 0.000396239 0.001393690 11 6 -0.000500151 -0.001143438 0.001495431 12 1 0.000619752 0.000323196 -0.000475876 13 1 -0.001960528 -0.000120757 0.000646581 14 1 -0.000364937 -0.000307079 0.000597301 15 8 -0.000857088 -0.003580029 0.002490197 16 8 -0.021848303 -0.020149345 0.015908418 17 16 -0.012757608 0.014325848 0.019482373 18 1 -0.000269455 -0.000029455 0.000480020 19 1 0.000200655 -0.000051769 -0.000155966 ------------------------------------------------------------------- Cartesian Forces: Max 0.022550421 RMS 0.008046257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010602 at pt 19 Maximum DWI gradient std dev = 0.004272631 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 0.522188 -0.405217 1.750076 2 6 0 0.225615 0.820331 1.030198 3 6 0 -1.103510 0.921355 0.374934 4 6 0 -1.612795 -0.365628 -0.169462 5 6 0 -0.603427 -1.484068 -0.067263 6 6 0 0.094511 -1.579287 1.220303 7 1 0 -1.361232 3.028532 0.588840 8 1 0 1.166213 -0.357408 2.627131 9 1 0 0.603123 1.747409 1.472469 10 6 0 -1.731067 2.091804 0.200659 11 6 0 -2.785328 -0.517577 -0.790931 12 1 0 -0.874164 -2.426707 -0.565414 13 1 0 0.349175 -2.551042 1.623063 14 1 0 -3.493801 0.288985 -0.927891 15 8 0 2.703522 0.475254 -0.339784 16 8 0 0.500180 -0.914328 -1.068498 17 16 0 1.318650 0.399346 -0.730841 18 1 0 -2.664925 2.196834 -0.330539 19 1 0 -3.127967 -1.455835 -1.203679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451946 0.000000 3 C 2.508726 1.485312 0.000000 4 C 2.871297 2.495082 1.487300 0.000000 5 C 2.394504 2.683651 2.496333 1.510025 0.000000 6 C 1.357206 2.410704 2.898812 2.513823 1.467654 7 H 4.084896 2.754820 2.133629 3.486922 4.622585 8 H 1.089165 2.195904 3.443730 3.942573 3.414784 9 H 2.171961 1.094345 2.190787 3.474357 3.777431 10 C 3.703102 2.476567 1.339459 2.487961 3.759018 11 C 4.172410 3.764610 2.501655 1.335719 2.493690 12 H 3.376051 3.781369 3.485165 2.224950 1.100010 13 H 2.156533 3.425334 3.965560 3.440713 2.214292 14 H 4.876638 4.236803 2.794769 2.131177 3.498380 15 O 3.146579 2.852359 3.899144 4.400760 3.853455 16 O 2.864269 2.736595 2.832852 2.360933 1.595312 17 S 2.727017 2.114997 2.713318 3.081185 2.771635 18 H 4.610566 3.478733 2.136014 2.774731 4.227071 19 H 4.811663 4.627921 3.498782 2.133987 2.768671 6 7 8 9 10 6 C 0.000000 7 H 4.873389 0.000000 8 H 2.149581 4.691184 0.000000 9 H 3.374786 2.506146 2.465882 0.000000 10 C 4.224845 1.079315 4.503403 2.680401 0.000000 11 C 3.669572 4.062844 5.227187 4.662054 2.983888 12 H 2.201190 5.597247 4.317115 4.874279 4.662413 13 H 1.082303 5.926783 2.547103 4.308579 5.282676 14 H 4.580519 3.788593 5.896757 4.967245 2.762430 15 O 3.669053 4.889151 3.443723 3.051936 4.750883 16 O 2.417715 4.664522 3.796239 3.681298 3.952980 17 S 3.036522 3.979440 3.445561 2.680267 3.610108 18 H 4.927340 1.799053 5.472621 3.759383 1.079488 19 H 4.034264 5.142375 5.858466 5.598533 4.063157 11 12 13 14 15 11 C 0.000000 12 H 2.710753 0.000000 13 H 4.448310 2.510269 0.000000 14 H 1.082236 3.790630 5.416788 0.000000 15 O 5.596135 4.612171 4.307457 6.227952 0.000000 16 O 3.320997 2.104568 3.153750 4.173682 2.704936 17 S 4.205591 3.580834 3.896863 4.817748 1.441027 18 H 2.755810 4.963781 5.953460 2.164199 5.637742 19 H 1.080782 2.535666 4.613075 1.803965 6.203361 16 17 18 19 16 O 0.000000 17 S 1.584186 0.000000 18 H 4.499089 4.388630 0.000000 19 H 3.670825 4.841247 3.784016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922760 0.9660757 0.8687757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6298524294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.151080754364E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-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 0.000794623 -0.003039314 0.001093489 2 6 0.013847889 -0.001629808 -0.021394264 3 6 0.000218322 0.000638786 -0.001123163 4 6 -0.000015121 0.001141835 -0.001071624 5 6 0.020085042 0.010420326 -0.020562122 6 6 0.002855043 0.001599498 0.001428258 7 1 0.000149836 0.000093215 -0.000154823 8 1 -0.001697772 0.000594628 0.001128242 9 1 0.000692712 -0.000264164 -0.000905287 10 6 -0.000212676 0.000388515 0.001733982 11 6 -0.000517342 -0.001311114 0.001775580 12 1 0.000520054 0.000302098 -0.000399913 13 1 -0.002071715 -0.000074487 0.000629808 14 1 -0.000402974 -0.000354319 0.000667097 15 8 -0.001248423 -0.004221189 0.002678403 16 8 -0.019198726 -0.019878322 0.013611802 17 16 -0.013716889 0.015708374 0.020420880 18 1 -0.000311925 -0.000048714 0.000601685 19 1 0.000230044 -0.000065844 -0.000158030 ------------------------------------------------------------------- Cartesian Forces: Max 0.021394264 RMS 0.007794700 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= -0.0014206942 Current lowest Hessian eigenvalue = 0.0001626306 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010722 at pt 19 Maximum DWI gradient std dev = 0.004578298 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 0.522747 -0.407701 1.750858 2 6 0 0.238229 0.818743 1.010862 3 6 0 -1.103102 0.921918 0.373703 4 6 0 -1.612678 -0.364637 -0.170459 5 6 0 -0.586490 -1.475348 -0.084610 6 6 0 0.096759 -1.577733 1.221442 7 1 0 -1.359390 3.029562 0.587098 8 1 0 1.148079 -0.350784 2.639823 9 1 0 0.611236 1.744720 1.461887 10 6 0 -1.731181 2.092129 0.202410 11 6 0 -2.785781 -0.518850 -0.789177 12 1 0 -0.869288 -2.423862 -0.569322 13 1 0 0.327009 -2.552472 1.630215 14 1 0 -3.498355 0.285027 -0.920404 15 8 0 2.702522 0.472143 -0.337903 16 8 0 0.488484 -0.927437 -1.060308 17 16 0 1.313851 0.404877 -0.723837 18 1 0 -2.668539 2.196209 -0.323329 19 1 0 -3.125387 -1.456696 -1.205326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460380 0.000000 3 C 2.511539 1.488551 0.000000 4 C 2.872866 2.494346 1.486945 0.000000 5 C 2.395667 2.672652 2.494760 1.514633 0.000000 6 C 1.353041 2.409866 2.899411 2.516181 1.477526 7 H 4.087977 2.760377 2.133866 3.486923 4.619825 8 H 1.088365 2.202075 3.438442 3.939500 3.419928 9 H 2.173535 1.095441 2.190913 3.472713 3.767630 10 C 3.705002 2.480662 1.339111 2.487725 3.757605 11 C 4.172588 3.764828 2.501902 1.335202 2.499638 12 H 3.374300 3.773335 3.483993 2.225338 1.102088 13 H 2.157060 3.428786 3.961746 3.433867 2.221554 14 H 4.876964 4.239894 2.795994 2.130788 3.503774 15 O 3.144594 2.830555 3.897622 4.398772 3.830728 16 O 2.859013 2.720572 2.830132 2.350204 1.551697 17 S 2.722177 2.082649 2.704365 3.076192 2.748664 18 H 4.611606 3.482353 2.135478 2.774193 4.227559 19 H 4.811268 4.626340 3.498682 2.133502 2.775311 6 7 8 9 10 6 C 0.000000 7 H 4.873390 0.000000 8 H 2.149996 4.682715 0.000000 9 H 3.370637 2.509868 2.463102 0.000000 10 C 4.224652 1.079348 4.494324 2.682143 0.000000 11 C 3.670540 4.064475 5.221259 4.661627 2.985405 12 H 2.203637 5.596189 4.320421 4.867734 4.661824 13 H 1.081771 5.923778 2.557517 4.309870 5.277035 14 H 4.580636 3.792124 5.888024 4.969381 2.765725 15 O 3.663816 4.888266 3.458375 3.038450 4.751212 16 O 2.404728 4.667593 3.802442 3.676541 3.954637 17 S 3.032518 3.969099 3.451480 2.658240 3.602358 18 H 4.927051 1.799229 5.462053 3.761351 1.079757 19 H 4.035602 5.143738 5.854120 5.596913 4.064442 11 12 13 14 15 11 C 0.000000 12 H 2.711153 0.000000 13 H 4.436051 2.507116 0.000000 14 H 1.082220 3.791218 5.402821 0.000000 15 O 5.595283 4.604153 4.320284 6.230987 0.000000 16 O 3.310781 2.079398 3.147337 4.169476 2.717104 17 S 4.202919 3.576553 3.906575 4.817710 1.442871 18 H 2.757228 4.964159 5.944714 2.167420 5.641003 19 H 1.080771 2.535724 4.600007 1.803853 6.199788 16 17 18 19 16 O 0.000000 17 S 1.602967 0.000000 18 H 4.501900 4.385056 0.000000 19 H 3.655299 4.837781 3.785544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5964171 0.9694635 0.8698995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8750380693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.195113837865E-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=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-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 0.000591443 -0.001923335 0.000753274 2 6 0.013538899 -0.001962392 -0.020445304 3 6 0.000702302 0.000580297 -0.001577997 4 6 0.000308130 0.001026994 -0.001101432 5 6 0.016250222 0.008181799 -0.016528037 6 6 0.001891143 0.001345859 0.000861251 7 1 0.000183900 0.000091882 -0.000166106 8 1 -0.001725246 0.000627749 0.001034096 9 1 0.000791153 -0.000238824 -0.001030827 10 6 -0.000039000 0.000332042 0.002088926 11 6 -0.000498973 -0.001459733 0.002037631 12 1 0.000367865 0.000237188 -0.000288505 13 1 -0.002032187 0.000004177 0.000580781 14 1 -0.000416826 -0.000388474 0.000708519 15 8 -0.001717830 -0.004836804 0.002756065 16 8 -0.014112322 -0.017845385 0.009648520 17 16 -0.013984276 0.016376653 0.020080531 18 1 -0.000342957 -0.000067461 0.000727241 19 1 0.000244561 -0.000082232 -0.000138626 ------------------------------------------------------------------- Cartesian Forces: Max 0.020445304 RMS 0.006959760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009800 at pt 29 Maximum DWI gradient std dev = 0.005449320 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 0.523100 -0.409357 1.751286 2 6 0 0.252275 0.816619 0.989777 3 6 0 -1.102026 0.922510 0.371742 4 6 0 -1.612168 -0.363641 -0.171652 5 6 0 -0.571515 -1.467968 -0.099966 6 6 0 0.098215 -1.576169 1.222233 7 1 0 -1.356767 3.030716 0.585040 8 1 0 1.127270 -0.342777 2.653098 9 1 0 0.621727 1.741965 1.448242 10 6 0 -1.731098 2.092421 0.204867 11 6 0 -2.786284 -0.520495 -0.786840 12 1 0 -0.865693 -2.421569 -0.572337 13 1 0 0.302453 -2.553194 1.638025 14 1 0 -3.503728 0.280069 -0.911308 15 8 0 2.700957 0.467986 -0.335654 16 8 0 0.479504 -0.940674 -1.054281 17 16 0 1.308239 0.411526 -0.716003 18 1 0 -2.673165 2.195261 -0.313280 19 1 0 -3.122304 -1.457945 -1.206827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468420 0.000000 3 C 2.513572 1.492418 0.000000 4 C 2.873873 2.493608 1.486509 0.000000 5 C 2.397075 2.661861 2.493659 1.519090 0.000000 6 C 1.349768 2.408984 2.899536 2.517648 1.486088 7 H 4.090004 2.766777 2.134226 3.487044 4.617793 8 H 1.087529 2.208269 3.431515 3.934993 3.425097 9 H 2.174799 1.096791 2.191274 3.471012 3.758250 10 C 3.705632 2.485462 1.338757 2.487600 3.756850 11 C 4.172104 3.765247 2.502259 1.334769 2.504935 12 H 3.372975 3.765091 3.482816 2.225497 1.104097 13 H 2.158136 3.431965 3.956836 3.425616 2.227588 14 H 4.876479 4.243768 2.797699 2.130599 3.508814 15 O 3.141355 2.806129 3.894827 4.395629 3.809533 16 O 2.855766 2.705159 2.829528 2.342454 1.514396 17 S 2.716212 2.046667 2.693264 3.070176 2.728640 18 H 4.611137 3.486663 2.134861 2.773762 4.228674 19 H 4.810295 4.624554 3.498567 2.132979 2.780605 6 7 8 9 10 6 C 0.000000 7 H 4.873026 0.000000 8 H 2.151182 4.672019 0.000000 9 H 3.366773 2.514048 2.460366 0.000000 10 C 4.223739 1.079376 4.482665 2.684135 0.000000 11 C 3.670308 4.066531 5.213508 4.661422 2.987345 12 H 2.205516 5.595363 4.323969 4.861088 4.661446 13 H 1.081284 5.919615 2.568392 4.311189 5.269821 14 H 4.579477 3.796651 5.876994 4.972322 2.769961 15 O 3.657847 4.886757 3.473682 3.021342 4.751217 16 O 2.394107 4.672387 3.810740 3.671430 3.958772 17 S 3.028505 3.956657 3.457248 2.631601 3.593185 18 H 4.925651 1.799408 5.448334 3.763609 1.080067 19 H 4.035598 5.145483 5.848205 5.595229 4.066133 11 12 13 14 15 11 C 0.000000 12 H 2.710860 0.000000 13 H 4.421779 2.503516 0.000000 14 H 1.082183 3.791171 5.386417 0.000000 15 O 5.593789 4.596362 4.333101 6.234164 0.000000 16 O 3.303550 2.057881 3.143259 4.168547 2.726830 17 S 4.199857 3.573940 3.916965 4.817723 1.444824 18 H 2.759056 4.964795 5.933778 2.171505 5.644925 19 H 1.080792 2.534451 4.584944 1.803749 6.195041 16 17 18 19 16 O 0.000000 17 S 1.621628 0.000000 18 H 4.508048 4.381265 0.000000 19 H 3.641958 4.833792 3.787621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005495 0.9730627 0.8710177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1152770280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.232453812719E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239670 -0.000787534 0.000205285 2 6 0.012227548 -0.002052328 -0.018128870 3 6 0.001296716 0.000506678 -0.002041898 4 6 0.000652144 0.000831545 -0.001103533 5 6 0.011058851 0.005179757 -0.011394189 6 6 0.000721954 0.001140110 0.000497371 7 1 0.000214715 0.000078666 -0.000156238 8 1 -0.001624199 0.000621884 0.000825031 9 1 0.000826566 -0.000189960 -0.001065933 10 6 0.000179305 0.000224440 0.002436004 11 6 -0.000454820 -0.001564801 0.002260415 12 1 0.000193784 0.000139992 -0.000161474 13 1 -0.001827924 0.000105719 0.000517607 14 1 -0.000396690 -0.000400601 0.000705451 15 8 -0.002184212 -0.005389473 0.002744067 16 8 -0.007638630 -0.014522267 0.004899968 17 16 -0.013366837 0.016260123 0.018207313 18 1 -0.000352089 -0.000081637 0.000841939 19 1 0.000234148 -0.000100314 -0.000088317 ------------------------------------------------------------------- Cartesian Forces: Max 0.018207313 RMS 0.005783505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007796 at pt 33 Maximum DWI gradient std dev = 0.006713925 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 0.522984 -0.409948 1.750998 2 6 0 0.267532 0.814075 0.967214 3 6 0 -1.099872 0.923143 0.368670 4 6 0 -1.611059 -0.362712 -0.173160 5 6 0 -0.559742 -1.462787 -0.112388 6 6 0 0.098369 -1.574455 1.222875 7 1 0 -1.353001 3.031896 0.582886 8 1 0 1.104040 -0.333157 2.666088 9 1 0 0.634722 1.739354 1.431477 10 6 0 -1.730676 2.092619 0.208420 11 6 0 -2.786848 -0.522673 -0.783626 12 1 0 -0.863785 -2.420328 -0.574200 13 1 0 0.276009 -2.552685 1.646951 14 1 0 -3.509920 0.273909 -0.900322 15 8 0 2.698564 0.462221 -0.332860 16 8 0 0.474782 -0.953665 -1.051330 17 16 0 1.301717 0.419637 -0.707505 18 1 0 -2.679063 2.193941 -0.299093 19 1 0 -3.118854 -1.459840 -1.207599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475740 0.000000 3 C 2.514284 1.496644 0.000000 4 C 2.873805 2.492867 1.486041 0.000000 5 C 2.398536 2.652174 2.493155 1.522867 0.000000 6 C 1.347326 2.408123 2.898869 2.517811 1.492818 7 H 4.090244 2.773547 2.134667 3.487344 4.616800 8 H 1.086698 2.214060 3.422520 3.928608 3.429893 9 H 2.175794 1.098412 2.191934 3.469449 3.750196 10 C 3.704237 2.490638 1.338382 2.487682 3.756982 11 C 4.170373 3.765843 2.502810 1.334442 2.508859 12 H 3.372137 3.757287 3.481888 2.225541 1.105712 13 H 2.159432 3.434704 3.950751 3.416111 2.231957 14 H 4.874575 4.248366 2.800032 2.130663 3.512906 15 O 3.136286 2.779192 3.890079 4.390771 3.790887 16 O 2.854994 2.691166 2.831668 2.339046 1.486962 17 S 2.709036 2.007437 2.679422 3.062982 2.713432 18 H 4.608277 3.491416 2.134170 2.773620 4.230608 19 H 4.808176 4.622566 3.498503 2.132416 2.783622 6 7 8 9 10 6 C 0.000000 7 H 4.871809 0.000000 8 H 2.152919 4.658364 0.000000 9 H 3.363409 2.518296 2.457605 0.000000 10 C 4.221605 1.079401 4.467676 2.686219 0.000000 11 C 3.668346 4.069181 5.203407 4.661608 2.989884 12 H 2.206971 5.595081 4.327596 4.855021 4.661618 13 H 1.080894 5.913836 2.578872 4.312390 5.260704 14 H 4.576479 3.802460 5.863142 4.976231 2.775378 15 O 3.650942 4.884363 3.488384 3.000567 4.750721 16 O 2.387273 4.679332 3.821019 3.666370 3.966214 17 S 3.025032 3.941641 3.462211 2.600343 3.582345 18 H 4.922532 1.799582 5.430505 3.765991 1.080404 19 H 4.033715 5.147793 5.840180 5.593648 4.068428 11 12 13 14 15 11 C 0.000000 12 H 2.709820 0.000000 13 H 4.405649 2.500032 0.000000 14 H 1.082125 3.790422 5.367634 0.000000 15 O 5.591329 4.588864 4.344892 6.237207 0.000000 16 O 3.300856 2.042184 3.142785 4.172241 2.732424 17 S 4.196440 3.573874 3.928135 4.817704 1.446843 18 H 2.761591 4.966125 5.920304 2.176769 5.649679 19 H 1.080862 2.531614 4.568136 1.803673 6.188848 16 17 18 19 16 O 0.000000 17 S 1.639511 0.000000 18 H 4.518852 4.377393 0.000000 19 H 3.632472 4.829490 3.790635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044960 0.9768750 0.8721334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3381905772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.262063768337E-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 -0.000205347 0.000172718 -0.000405745 2 6 0.009887283 -0.001744555 -0.014491497 3 6 0.001818619 0.000422504 -0.002419684 4 6 0.000966381 0.000555386 -0.001112947 5 6 0.006251592 0.002375704 -0.006763680 6 6 -0.000484814 0.001005653 0.000397915 7 1 0.000232984 0.000052250 -0.000114233 8 1 -0.001378978 0.000567339 0.000533494 9 1 0.000757251 -0.000119141 -0.000956627 10 6 0.000401986 0.000087479 0.002722455 11 6 -0.000392868 -0.001597929 0.002416315 12 1 0.000059056 0.000045015 -0.000060160 13 1 -0.001484759 0.000202643 0.000452381 14 1 -0.000337199 -0.000381474 0.000648449 15 8 -0.002521008 -0.005812381 0.002650035 16 8 -0.001722413 -0.010839550 0.000969917 17 16 -0.011713380 0.015211540 0.014619334 18 1 -0.000324381 -0.000084513 0.000916215 19 1 0.000189994 -0.000118689 -0.000001938 ------------------------------------------------------------------- Cartesian Forces: Max 0.015211540 RMS 0.004569110 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 = 0.000005159 at pt 33 Maximum DWI gradient std dev = 0.007475664 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 0.522030 -0.409234 1.749666 2 6 0 0.282700 0.811692 0.944922 3 6 0 -1.096375 0.923797 0.364156 4 6 0 -1.609075 -0.362014 -0.175218 5 6 0 -0.551414 -1.460178 -0.121779 6 6 0 0.096547 -1.572414 1.223644 7 1 0 -1.347867 3.032839 0.581449 8 1 0 1.080127 -0.322247 2.677133 9 1 0 0.648946 1.737392 1.413355 10 6 0 -1.729776 2.092664 0.213499 11 6 0 -2.787470 -0.525538 -0.779197 12 1 0 -0.863197 -2.420401 -0.575175 13 1 0 0.249177 -2.550397 1.657230 14 1 0 -3.516542 0.266634 -0.887551 15 8 0 2.695142 0.454190 -0.329374 16 8 0 0.475231 -0.966041 -1.051464 17 16 0 1.294567 0.429264 -0.699250 18 1 0 -2.686128 2.192419 -0.279879 19 1 0 -3.115609 -1.462711 -1.206453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481739 0.000000 3 C 2.513135 1.500568 0.000000 4 C 2.872110 2.492210 1.485629 0.000000 5 C 2.399807 2.644805 2.493281 1.525604 0.000000 6 C 1.345631 2.407551 2.897042 2.516154 1.497536 7 H 4.087678 2.779273 2.135070 3.487951 4.616934 8 H 1.085926 2.218617 3.411693 3.920370 3.433763 9 H 2.176514 1.100221 2.192921 3.468390 3.744591 10 C 3.699991 2.495181 1.337963 2.488195 3.758143 11 C 4.166709 3.766525 2.503523 1.334221 2.511114 12 H 3.371726 3.751027 3.481433 2.225592 1.106709 13 H 2.160456 3.436880 3.943675 3.405875 2.234814 14 H 4.870500 4.253150 2.802827 2.130973 3.515717 15 O 3.128949 2.751638 3.882926 4.383633 3.774656 16 O 2.856318 2.680104 2.836443 2.340296 1.470539 17 S 2.701311 1.968103 2.663080 3.054811 2.703907 18 H 4.602165 3.495781 2.133424 2.774189 4.233612 19 H 4.804256 4.620587 3.498505 2.131812 2.784173 6 7 8 9 10 6 C 0.000000 7 H 4.868994 0.000000 8 H 2.154757 4.641514 0.000000 9 H 3.360945 2.521411 2.454621 0.000000 10 C 4.217659 1.079431 4.449364 2.687785 0.000000 11 C 3.663997 4.072574 5.190940 4.662305 2.993183 12 H 2.208153 5.595580 4.330851 4.850575 4.662695 13 H 1.080622 5.905961 2.587534 4.313284 5.249631 14 H 4.570958 3.809593 5.846633 4.980822 2.781947 15 O 3.643032 4.881081 3.500030 2.978360 4.749653 16 O 2.384786 4.688404 3.831815 3.662521 3.977167 17 S 3.023158 3.924443 3.465648 2.567319 3.570246 18 H 4.917095 1.799759 5.408525 3.767865 1.080732 19 H 4.029312 5.150871 5.829846 5.592488 4.071546 11 12 13 14 15 11 C 0.000000 12 H 2.708313 0.000000 13 H 4.388332 2.497580 0.000000 14 H 1.082046 3.789192 5.347169 0.000000 15 O 5.587597 4.580990 4.353950 6.239531 0.000000 16 O 3.303541 2.033078 3.146157 4.180981 2.732485 17 S 4.192977 3.576581 3.940078 4.817538 1.448806 18 H 2.765299 4.968741 5.904465 2.183461 5.655259 19 H 1.080979 2.527656 4.550333 1.803630 6.181310 16 17 18 19 16 O 0.000000 17 S 1.655971 0.000000 18 H 4.534909 4.373845 0.000000 19 H 3.628337 4.825606 3.795124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079337 0.9808142 0.8732699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5344767236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.284552831021E-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=2.51D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.73D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000640185 0.000789630 -0.000825111 2 6 0.006842038 -0.001017965 -0.010014308 3 6 0.001978834 0.000336392 -0.002550093 4 6 0.001206450 0.000257692 -0.001189689 5 6 0.003322581 0.000642548 -0.003886879 6 6 -0.001449403 0.000954192 0.000430206 7 1 0.000224044 0.000016892 -0.000031943 8 1 -0.001025696 0.000461947 0.000252275 9 1 0.000570808 -0.000039818 -0.000699563 10 6 0.000533563 -0.000019860 0.002860141 11 6 -0.000314995 -0.001553980 0.002478008 12 1 0.000018014 -0.000013050 -0.000026224 13 1 -0.001096945 0.000257159 0.000378287 14 1 -0.000249811 -0.000330972 0.000553378 15 8 -0.002605756 -0.006019186 0.002441806 16 8 0.001954725 -0.007671634 -0.000861728 17 16 -0.009133838 0.013152340 0.009677277 18 1 -0.000250464 -0.000067105 0.000906623 19 1 0.000116034 -0.000135221 0.000107535 ------------------------------------------------------------------- Cartesian Forces: Max 0.013152340 RMS 0.003448058 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 = 0.007828995 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 0.519813 -0.407125 1.747344 2 6 0 0.295806 0.810485 0.925494 3 6 0 -1.091811 0.924452 0.358147 4 6 0 -1.605869 -0.361684 -0.178325 5 6 0 -0.544971 -1.459474 -0.129523 6 6 0 0.092252 -1.569760 1.224680 7 1 0 -1.341627 3.033140 0.582531 8 1 0 1.057778 -0.311001 2.684999 9 1 0 0.661727 1.736757 1.397190 10 6 0 -1.728459 2.092614 0.220537 11 6 0 -2.788152 -0.529303 -0.773131 12 1 0 -0.862244 -2.421479 -0.576506 13 1 0 0.222961 -2.546094 1.668576 14 1 0 -3.523073 0.258449 -0.872955 15 8 0 2.690620 0.443053 -0.325134 16 8 0 0.480548 -0.977755 -1.053283 17 16 0 1.287402 0.440141 -0.692731 18 1 0 -2.693757 2.191358 -0.255884 19 1 0 -3.113500 -1.467006 -1.201708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485997 0.000000 3 C 2.510039 1.503447 0.000000 4 C 2.868586 2.491739 1.485329 0.000000 5 C 2.400799 2.640583 2.493984 1.527425 0.000000 6 C 1.344510 2.407595 2.893782 2.512266 1.500694 7 H 4.081320 2.781907 2.135257 3.489063 4.617928 8 H 1.085285 2.221304 3.400194 3.911036 3.436471 9 H 2.176919 1.101987 2.194162 3.468097 3.742041 10 C 3.692500 2.497692 1.337483 2.489517 3.760387 11 C 4.160571 3.767115 2.504150 1.334048 2.512231 12 H 3.371644 3.747356 3.481599 2.225822 1.107208 13 H 2.160907 3.438619 3.935802 3.395189 2.236879 14 H 4.863526 4.257112 2.805389 2.131373 3.517533 15 O 3.119354 2.726575 3.873681 4.373668 3.758580 16 O 2.858439 2.673479 2.843033 2.344830 1.461873 17 S 2.694627 1.933667 2.645667 3.046072 2.698765 18 H 4.592609 3.498564 2.132678 2.776245 4.238138 19 H 4.798043 4.619017 3.498492 2.131197 2.783339 6 7 8 9 10 6 C 0.000000 7 H 4.863646 0.000000 8 H 2.156211 4.621775 0.000000 9 H 3.359631 2.521449 2.451249 0.000000 10 C 4.211445 1.079476 4.428775 2.687775 0.000000 11 C 3.656573 4.076918 5.176630 4.663367 2.997461 12 H 2.209244 5.596968 4.333361 4.848597 4.665045 13 H 1.080443 5.895362 2.593391 4.313813 5.236647 14 H 4.562126 3.817861 5.828165 4.985129 2.789359 15 O 3.633849 4.877646 3.506519 2.959135 4.748375 16 O 2.385447 4.699308 3.840900 3.661451 3.991177 17 S 3.023996 3.906627 3.467853 2.537805 3.558109 18 H 4.909167 1.799942 5.383735 3.768101 1.080984 19 H 4.021786 5.155033 5.817422 5.592022 4.075784 11 12 13 14 15 11 C 0.000000 12 H 2.707049 0.000000 13 H 4.369918 2.496716 0.000000 14 H 1.081956 3.788128 5.325187 0.000000 15 O 5.582394 4.570731 4.358810 6.240527 0.000000 16 O 3.311192 2.028483 3.151913 4.194008 2.726411 17 S 4.190039 3.580972 3.953025 4.817278 1.450571 18 H 2.771002 4.973480 5.886785 2.191958 5.661526 19 H 1.081118 2.523896 4.531548 1.803615 6.172886 16 17 18 19 16 O 0.000000 17 S 1.670761 0.000000 18 H 4.555802 4.371181 0.000000 19 H 3.630231 4.823298 3.801894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105366 0.9847422 0.8744692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7061828330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\IRC.chk" B after Tr= -0.000439 -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) = -0.300960349742E-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=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000965044 0.001029107 -0.000853699 2 6 0.003809576 -0.000142490 -0.005693603 3 6 0.001608336 0.000280888 -0.002290565 4 6 0.001312560 0.000050268 -0.001336550 5 6 0.002101078 -0.000001662 -0.002517978 6 6 -0.001912991 0.000948808 0.000393565 7 1 0.000175545 -0.000016726 0.000084791 8 1 -0.000663674 0.000323238 0.000072241 9 1 0.000325248 0.000023716 -0.000389702 10 6 0.000453641 -0.000043549 0.002769230 11 6 -0.000235077 -0.001457656 0.002418235 12 1 0.000054037 -0.000028802 -0.000051105 13 1 -0.000761333 0.000259694 0.000278480 14 1 -0.000162004 -0.000266257 0.000454404 15 8 -0.002395276 -0.005921737 0.002052203 16 8 0.003458080 -0.005128524 -0.000942539 17 16 -0.006093780 0.010264311 0.004566631 18 1 -0.000145012 -0.000026725 0.000780328 19 1 0.000036088 -0.000145904 0.000205634 ------------------------------------------------------------------- Cartesian Forces: Max 0.010264311 RMS 0.002451468 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 = 0.009036054 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 0.515913 -0.403695 1.744717 2 6 0 0.304947 0.811363 0.911201 3 6 0 -1.087284 0.925200 0.351254 4 6 0 -1.601231 -0.361631 -0.183132 5 6 0 -0.538591 -1.459466 -0.137056 6 6 0 0.085598 -1.566180 1.225768 7 1 0 -1.335735 3.032377 0.589024 8 1 0 1.038410 -0.300790 2.689854 9 1 0 0.670242 1.737974 1.385922 10 6 0 -1.727368 2.092704 0.229745 11 6 0 -2.788976 -0.534257 -0.765066 12 1 0 -0.858836 -2.422760 -0.579769 13 1 0 0.197883 -2.540028 1.679740 14 1 0 -3.529320 0.249378 -0.856090 15 8 0 2.685265 0.428042 -0.320410 16 8 0 0.490120 -0.988310 -1.055100 17 16 0 1.281147 0.451469 -0.689426 18 1 0 -2.700913 2.191926 -0.229674 19 1 0 -3.113374 -1.473217 -1.191918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488496 0.000000 3 C 2.505582 1.504927 0.000000 4 C 2.863681 2.491384 1.485141 0.000000 5 C 2.401603 2.639519 2.495224 1.528584 0.000000 6 C 1.343819 2.408272 2.889187 2.506259 1.502761 7 H 4.070727 2.780025 2.135054 3.490845 4.619446 8 H 1.084840 2.222264 3.389790 3.901981 3.438151 9 H 2.176993 1.103363 2.195458 3.468409 3.742240 10 C 3.682317 2.497303 1.336988 2.492015 3.763727 11 C 4.151909 3.767349 2.504384 1.333861 2.512895 12 H 3.371912 3.746589 3.482504 2.226370 1.107469 13 H 2.160853 3.440049 3.927383 3.384157 2.238472 14 H 4.853310 4.259196 2.806770 2.131603 3.518752 15 O 3.108476 2.707344 3.863991 4.360789 3.740261 16 O 2.860317 2.671975 2.850887 2.350915 1.457065 17 S 2.691086 1.909057 2.630000 3.037362 2.695966 18 H 4.580768 3.498963 2.132105 2.780668 4.244629 19 H 4.789512 4.618152 3.498404 2.130692 2.782522 6 7 8 9 10 6 C 0.000000 7 H 4.855137 0.000000 8 H 2.156991 4.600006 0.000000 9 H 3.359299 2.516837 2.447927 0.000000 10 C 4.203135 1.079557 4.408002 2.685352 0.000000 11 C 3.645746 4.082443 5.161382 4.664330 3.002929 12 H 2.210351 5.599288 4.335059 4.849096 4.668948 13 H 1.080314 5.881611 2.596344 4.314018 5.222192 14 H 4.549508 3.826912 5.808663 4.987871 2.797127 15 O 3.622963 4.876276 3.507851 2.947509 4.748168 16 O 2.387453 4.711986 3.846815 3.663831 4.007583 17 S 3.027906 3.891477 3.470497 2.517016 3.548196 18 H 4.899624 1.800093 5.359087 3.765755 1.081065 19 H 4.010894 5.160633 5.803451 5.592205 4.081413 11 12 13 14 15 11 C 0.000000 12 H 2.706699 0.000000 13 H 4.349888 2.497156 0.000000 14 H 1.081886 3.787896 5.301251 0.000000 15 O 5.575935 4.555765 4.358568 6.240188 0.000000 16 O 3.323064 2.025653 3.157940 4.210389 2.713759 17 S 4.188469 3.585072 3.966795 4.817594 1.451988 18 H 2.779653 4.981078 5.868583 2.202759 5.668371 19 H 1.081242 2.521765 4.510979 1.803642 6.164294 16 17 18 19 16 O 0.000000 17 S 1.682974 0.000000 18 H 4.580165 4.370053 0.000000 19 H 3.638546 4.823767 3.811733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120972 0.9883036 0.8756616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8506447704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.312571039918E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001127673 0.000995726 -0.000563340 2 6 0.001602386 0.000450474 -0.002669141 3 6 0.000893779 0.000298656 -0.001698132 4 6 0.001192149 0.000005900 -0.001423648 5 6 0.001618657 -0.000009079 -0.001820943 6 6 -0.001811868 0.000917220 0.000233667 7 1 0.000091593 -0.000036282 0.000198754 8 1 -0.000397962 0.000196674 0.000012941 9 1 0.000126495 0.000052106 -0.000166281 10 6 0.000129972 -0.000005670 0.002447282 11 6 -0.000180241 -0.001327340 0.002212721 12 1 0.000099933 -0.000015945 -0.000084225 13 1 -0.000504229 0.000222167 0.000165446 14 1 -0.000100720 -0.000212803 0.000372545 15 8 -0.001920867 -0.005442797 0.001477291 16 8 0.003667138 -0.003047190 -0.000449667 17 16 -0.003302523 0.007084256 0.000942951 18 1 -0.000061391 0.000017320 0.000558823 19 1 -0.000014628 -0.000143392 0.000252955 ------------------------------------------------------------------- Cartesian Forces: Max 0.007084256 RMS 0.001697040 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 = 0.009987577 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 0.510228 -0.399216 1.742721 2 6 0 0.309638 0.814214 0.902055 3 6 0 -1.084266 0.926348 0.344705 4 6 0 -1.595712 -0.361407 -0.189628 5 6 0 -0.531617 -1.458875 -0.144807 6 6 0 0.077841 -1.561657 1.226393 7 1 0 -1.333064 3.030530 0.602765 8 1 0 1.021449 -0.292219 2.693265 9 1 0 0.673887 1.740874 1.379309 10 6 0 -1.727869 2.093130 0.240624 11 6 0 -2.790135 -0.540460 -0.755251 12 1 0 -0.852346 -2.423156 -0.585484 13 1 0 0.175395 -2.533022 1.688730 14 1 0 -3.535770 0.239142 -0.836927 15 8 0 2.680044 0.409544 -0.316012 16 8 0 0.502714 -0.996477 -1.056146 17 16 0 1.276834 0.461779 -0.689363 18 1 0 -2.707143 2.194504 -0.205715 19 1 0 -3.114968 -1.481396 -1.177616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489754 0.000000 3 C 2.500796 1.505384 0.000000 4 C 2.858389 2.490826 1.485060 0.000000 5 C 2.402308 2.640183 2.496865 1.529295 0.000000 6 C 1.343437 2.409084 2.884100 2.499299 1.504059 7 H 4.057140 2.774906 2.134497 3.493151 4.621249 8 H 1.084587 2.222454 3.381520 3.894277 3.439150 9 H 2.176888 1.104151 2.196579 3.468751 3.743604 10 C 3.671126 2.494906 1.336577 2.495463 3.767800 11 C 4.141524 3.767015 2.504281 1.333655 2.513371 12 H 3.372460 3.747472 3.483995 2.227130 1.107656 13 H 2.160592 3.441056 3.919233 3.373568 2.239534 14 H 4.840680 4.259334 2.806845 2.131543 3.519549 15 O 3.098479 2.695602 3.856638 4.346542 3.719552 16 O 2.861894 2.674029 2.859745 2.357448 1.454026 17 S 2.691474 1.895334 2.619143 3.029669 2.693687 18 H 4.568946 3.497617 2.131880 2.787153 4.252506 19 H 4.779282 4.617660 3.498349 2.130407 2.782248 6 7 8 9 10 6 C 0.000000 7 H 4.844351 0.000000 8 H 2.157216 4.577618 0.000000 9 H 3.359370 2.508802 2.445557 0.000000 10 C 4.194019 1.079692 4.389088 2.681254 0.000000 11 C 3.632499 4.088916 5.146073 4.664792 3.009315 12 H 2.211409 5.602296 4.336151 4.850666 4.673954 13 H 1.080196 5.865823 2.597325 4.313980 5.207755 14 H 4.534131 3.836205 5.789028 4.988799 2.804798 15 O 3.610555 4.880446 3.507016 2.944693 4.751211 16 O 2.389546 4.726399 3.850085 3.667947 4.025268 17 S 3.033480 3.883251 3.475041 2.505800 3.543222 18 H 4.890380 1.800187 5.337629 3.761575 1.080959 19 H 3.997466 5.167438 5.788593 5.592523 4.088115 11 12 13 14 15 11 C 0.000000 12 H 2.707101 0.000000 13 H 4.328708 2.498074 0.000000 14 H 1.081860 3.788379 5.276038 0.000000 15 O 5.569407 4.535922 4.353269 6.239930 0.000000 16 O 3.337865 2.023147 3.162665 4.228966 2.695451 17 S 4.189160 3.587067 3.979614 4.820010 1.452969 18 H 2.790861 4.990720 5.852132 2.215512 5.676269 19 H 1.081327 2.521307 4.488691 1.803716 6.156312 16 17 18 19 16 O 0.000000 17 S 1.691243 0.000000 18 H 4.605298 4.371307 0.000000 19 H 3.652057 4.827240 3.824023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130042 0.9909311 0.8765761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9582830039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\IRC.chk" B after Tr= -0.000444 0.000009 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.320888061389E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-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=9.42D-07 Max=9.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001122345 0.000871160 -0.000258279 2 6 0.000498519 0.000615069 -0.001255116 3 6 0.000273643 0.000364289 -0.001093248 4 6 0.000854604 0.000074273 -0.001300237 5 6 0.001279166 0.000187776 -0.001360701 6 6 -0.001362109 0.000824570 0.000031763 7 1 0.000001262 -0.000043737 0.000247538 8 1 -0.000262277 0.000123309 0.000014120 9 1 0.000029582 0.000054202 -0.000075029 10 6 -0.000287989 0.000009969 0.002007690 11 6 -0.000150255 -0.001160826 0.001888792 12 1 0.000110260 0.000006330 -0.000091210 13 1 -0.000316044 0.000164207 0.000075725 14 1 -0.000070006 -0.000181977 0.000305043 15 8 -0.001286600 -0.004630192 0.000882499 16 8 0.003141516 -0.001541202 -0.000154105 17 16 -0.001264460 0.004355783 -0.000450286 18 1 -0.000045733 0.000032376 0.000345475 19 1 -0.000020734 -0.000125379 0.000239565 ------------------------------------------------------------------- Cartesian Forces: Max 0.004630192 RMS 0.001190459 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 = 0.000000322 at pt 26 Maximum DWI gradient std dev = 0.010281735 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 = 4.23640 # 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 0.503030 -0.393797 1.741502 2 6 0 0.311285 0.818303 0.895567 3 6 0 -1.083243 0.928227 0.339029 4 6 0 -1.590361 -0.360585 -0.196894 5 6 0 -0.524374 -1.456965 -0.152756 6 6 0 0.070500 -1.556339 1.226069 7 1 0 -1.335907 3.028090 0.622047 8 1 0 1.004574 -0.284151 2.696721 9 1 0 0.674494 1.745009 1.374368 10 6 0 -1.731313 2.093650 0.252506 11 6 0 -2.791816 -0.547755 -0.744255 12 1 0 -0.844082 -2.422044 -0.592859 13 1 0 0.156689 -2.525726 1.694528 14 1 0 -3.543307 0.227189 -0.815947 15 8 0 2.676236 0.388685 -0.312525 16 8 0 0.516234 -1.001697 -1.056937 17 16 0 1.275076 0.470096 -0.690792 18 1 0 -2.714079 2.197402 -0.185175 19 1 0 -3.116930 -1.491223 -1.160856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490488 0.000000 3 C 2.496185 1.505499 0.000000 4 C 2.853203 2.489880 1.485065 0.000000 5 C 2.402935 2.640862 2.498666 1.529813 0.000000 6 C 1.343226 2.409591 2.879415 2.492611 1.504961 7 H 4.042793 2.769696 2.133861 3.495501 4.623270 8 H 1.084441 2.222658 3.374545 3.887485 3.439869 9 H 2.176850 1.104516 2.197430 3.468711 3.744600 10 C 3.660162 2.492437 1.336298 2.499020 3.771977 11 C 4.130217 3.766213 2.504246 1.333465 2.513529 12 H 3.373090 3.748350 3.485675 2.227854 1.107827 13 H 2.160389 3.441622 3.912109 3.364148 2.240212 14 H 4.826904 4.258705 2.806659 2.131361 3.519965 15 O 3.090975 2.690178 3.853481 4.333432 3.698088 16 O 2.863735 2.677064 2.869086 2.363988 1.451784 17 S 2.694145 1.888565 2.613826 3.024020 2.690924 18 H 4.558090 3.496104 2.131952 2.793953 4.260312 19 H 4.767823 4.616865 3.498468 2.130253 2.781868 6 7 8 9 10 6 C 0.000000 7 H 4.833199 0.000000 8 H 2.157261 4.555554 0.000000 9 H 3.359419 2.500799 2.444394 0.000000 10 C 4.185304 1.079854 4.371865 2.677318 0.000000 11 C 3.618324 4.095499 5.130534 4.664829 3.015828 12 H 2.212330 5.605519 4.336986 4.851843 4.679029 13 H 1.080090 5.850037 2.597683 4.313908 5.194479 14 H 4.517787 3.845190 5.769188 4.989098 2.812221 15 O 3.597256 4.892564 3.507524 2.948253 4.759481 16 O 2.391322 4.742214 3.852700 3.671605 4.043177 17 S 3.038387 3.883827 3.480992 2.500198 3.544590 18 H 4.882218 1.800280 5.319005 3.757560 1.080814 19 H 3.982633 5.174454 5.772758 5.592446 4.094978 11 12 13 14 15 11 C 0.000000 12 H 2.707314 0.000000 13 H 4.307402 2.498886 0.000000 14 H 1.081858 3.788670 5.250808 0.000000 15 O 5.564432 4.513471 4.343981 6.241973 0.000000 16 O 3.353659 2.020696 3.165833 4.248306 2.674494 17 S 4.192671 3.586766 3.989422 4.826125 1.453604 18 H 2.802588 5.000237 5.838024 2.228728 5.687106 19 H 1.081383 2.520891 4.465422 1.803802 6.149349 16 17 18 19 16 O 0.000000 17 S 1.695900 0.000000 18 H 4.629160 4.376368 0.000000 19 H 3.667468 4.832955 3.836691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142674 0.9922834 0.8768929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0279011043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.326945322175E-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=9.23D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000980163 0.000757785 -0.000117172 2 6 0.000087605 0.000577908 -0.000745893 3 6 -0.000064874 0.000405719 -0.000692948 4 6 0.000459481 0.000133840 -0.001002896 5 6 0.000924335 0.000317462 -0.001007343 6 6 -0.000867503 0.000703310 -0.000129643 7 1 -0.000064784 -0.000048827 0.000217196 8 1 -0.000199090 0.000091335 0.000013130 9 1 -0.000002134 0.000051023 -0.000051835 10 6 -0.000616174 -0.000046728 0.001564188 11 6 -0.000124492 -0.000954860 0.001518446 12 1 0.000089462 0.000021121 -0.000076219 13 1 -0.000184899 0.000113071 0.000021924 14 1 -0.000049033 -0.000161069 0.000240512 15 8 -0.000654522 -0.003665229 0.000469672 16 8 0.002235157 -0.000617717 -0.000147110 17 16 0.000082373 0.002409769 -0.000487215 18 1 -0.000063877 0.000012702 0.000218783 19 1 -0.000006870 -0.000100615 0.000194423 ------------------------------------------------------------------- Cartesian Forces: Max 0.003665229 RMS 0.000832606 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 = 0.012485010 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 0.494922 -0.387269 1.740420 2 6 0 0.311347 0.823367 0.889565 3 6 0 -1.083892 0.930843 0.333944 4 6 0 -1.586055 -0.359196 -0.203843 5 6 0 -0.517575 -1.453784 -0.160756 6 6 0 0.064455 -1.550234 1.224527 7 1 0 -1.344924 3.025468 0.643275 8 1 0 0.986825 -0.275285 2.700241 9 1 0 0.673522 1.750408 1.368864 10 6 0 -1.738468 2.093611 0.264992 11 6 0 -2.794164 -0.555872 -0.732524 12 1 0 -0.835703 -2.419596 -0.600781 13 1 0 0.142225 -2.518135 1.697317 14 1 0 -3.552201 0.213531 -0.794108 15 8 0 2.674862 0.366458 -0.309602 16 8 0 0.528365 -1.003949 -1.058490 17 16 0 1.276340 0.476139 -0.692116 18 1 0 -2.724129 2.198058 -0.165727 19 1 0 -3.118517 -1.502285 -1.143115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491071 0.000000 3 C 2.491635 1.505642 0.000000 4 C 2.848053 2.488801 1.485121 0.000000 5 C 2.403555 2.641156 2.500378 1.530237 0.000000 6 C 1.343107 2.409800 2.875340 2.486562 1.505680 7 H 4.029334 2.766431 2.133373 3.497386 4.625437 8 H 1.084327 2.223028 3.367785 3.880780 3.440550 9 H 2.177066 1.104673 2.198011 3.468360 3.745036 10 C 3.649614 2.491055 1.336134 2.501860 3.775693 11 C 4.118491 3.765325 2.504537 1.333309 2.513170 12 H 3.373743 3.748822 3.487227 2.228415 1.107981 13 H 2.160288 3.441904 3.906098 3.355947 2.240673 14 H 4.812898 4.258363 2.807060 2.131234 3.519947 15 O 3.085909 2.689418 3.854985 4.323559 3.677919 16 O 2.866236 2.679757 2.877788 2.369999 1.449920 17 S 2.696909 1.885072 2.613475 3.021506 2.687950 18 H 4.547483 3.495358 2.132108 2.799324 4.266715 19 H 4.755521 4.615670 3.498787 2.130100 2.780698 6 7 8 9 10 6 C 0.000000 7 H 4.822992 0.000000 8 H 2.157312 4.534659 0.000000 9 H 3.359469 2.495272 2.444209 0.000000 10 C 4.177182 1.079969 4.355380 2.674700 0.000000 11 C 3.604235 4.101112 5.114537 4.664719 3.021472 12 H 2.213103 5.608539 4.337790 4.852442 4.683331 13 H 1.080005 5.835594 2.597996 4.314003 5.182352 14 H 4.501772 3.852938 5.749102 4.989706 2.818868 15 O 3.583502 4.912940 3.510050 2.955998 4.773960 16 O 2.392866 4.758300 3.856059 3.674180 4.060174 17 S 3.041114 3.892733 3.486623 2.496956 3.552653 18 H 4.874290 1.800361 5.301168 3.754916 1.080720 19 H 3.967284 5.180480 5.755932 5.591924 4.100947 11 12 13 14 15 11 C 0.000000 12 H 2.706732 0.000000 13 H 4.286839 2.499462 0.000000 14 H 1.081847 3.788152 5.226660 0.000000 15 O 5.562356 4.491208 4.331611 6.247755 0.000000 16 O 3.368416 2.018474 3.168018 4.266517 2.654486 17 S 4.199486 3.585296 3.995158 4.836752 1.454033 18 H 2.812524 5.007809 5.824895 2.240293 5.703031 19 H 1.081428 2.519291 4.442122 1.803860 6.144118 16 17 18 19 16 O 0.000000 17 S 1.698339 0.000000 18 H 4.650655 4.387008 0.000000 19 H 3.681746 4.840695 3.847514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168297 0.9922215 0.8763697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0620109341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.331317592151E-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=7.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000738432 0.000652403 -0.000107959 2 6 -0.000032697 0.000500452 -0.000556491 3 6 -0.000208390 0.000388974 -0.000461417 4 6 0.000131380 0.000127437 -0.000673378 5 6 0.000582610 0.000328929 -0.000708344 6 6 -0.000476633 0.000585256 -0.000207726 7 1 -0.000093090 -0.000048357 0.000154216 8 1 -0.000149346 0.000073537 -0.000000967 9 1 -0.000011086 0.000047210 -0.000047150 10 6 -0.000760808 -0.000158176 0.001161992 11 6 -0.000105277 -0.000726043 0.001156441 12 1 0.000060656 0.000023755 -0.000054533 13 1 -0.000098105 0.000077604 -0.000002878 14 1 -0.000027588 -0.000135178 0.000177041 15 8 -0.000187373 -0.002727157 0.000321128 16 8 0.001295085 -0.000078367 -0.000256947 17 16 0.000892025 0.001161263 -0.000196418 18 1 -0.000075242 -0.000019455 0.000157080 19 1 0.000002310 -0.000074087 0.000146310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727157 RMS 0.000585438 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 = 0.017198660 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 0.487177 -0.379586 1.738652 2 6 0 0.310694 0.829328 0.882925 3 6 0 -1.085806 0.933746 0.329194 4 6 0 -1.583446 -0.357704 -0.209607 5 6 0 -0.511948 -1.449793 -0.168348 6 6 0 0.060240 -1.543377 1.221847 7 1 0 -1.359248 3.022695 0.663356 8 1 0 0.969981 -0.265140 2.702667 9 1 0 0.671554 1.757199 1.361747 10 6 0 -1.749138 2.092342 0.277545 11 6 0 -2.797355 -0.564274 -0.720628 12 1 0 -0.828198 -2.416428 -0.608217 13 1 0 0.132340 -2.510085 1.697836 14 1 0 -3.561936 0.199263 -0.772917 15 8 0 2.676143 0.343921 -0.305821 16 8 0 0.537088 -1.003076 -1.061597 17 16 0 1.280819 0.479880 -0.692799 18 1 0 -2.738219 2.194809 -0.145681 19 1 0 -3.120140 -1.513795 -1.125336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491605 0.000000 3 C 2.487104 1.505900 0.000000 4 C 2.843181 2.488059 1.485192 0.000000 5 C 2.404214 2.641270 2.501623 1.530513 0.000000 6 C 1.343046 2.409838 2.871652 2.481247 1.506253 7 H 4.017594 2.765461 2.133106 3.498489 4.627396 8 H 1.084214 2.223506 3.361095 3.874261 3.441256 9 H 2.177591 1.104733 2.198308 3.467996 3.745219 10 C 3.639556 2.490903 1.336047 2.503497 3.778383 11 C 4.107350 3.764768 2.505113 1.333187 2.512417 12 H 3.374424 3.749068 3.488376 2.228819 1.108098 13 H 2.160232 3.442029 3.900901 3.348881 2.240975 14 H 4.799830 4.258645 2.808084 2.131186 3.519562 15 O 3.081380 2.691484 3.860492 4.318059 3.660633 16 O 2.869256 2.681441 2.884331 2.374670 1.448423 17 S 2.698241 1.883126 2.617514 3.023084 2.685648 18 H 4.536673 3.495488 2.132195 2.802304 4.270822 19 H 4.743585 4.614538 3.499233 2.129914 2.778954 6 7 8 9 10 6 C 0.000000 7 H 4.814132 0.000000 8 H 2.157393 4.515966 0.000000 9 H 3.359625 2.492667 2.444786 0.000000 10 C 4.169413 1.080009 4.339648 2.673494 0.000000 11 C 3.591337 4.104864 5.099142 4.664639 3.025346 12 H 2.213747 5.610968 4.338598 4.852750 4.686332 13 H 1.079949 5.822940 2.598288 4.314327 5.171027 14 H 4.487320 3.858300 5.730063 4.990631 2.823731 15 O 3.569119 4.939586 3.511829 2.965892 4.793788 16 O 2.394457 4.772671 3.860263 3.675568 4.074524 17 S 3.041258 3.908327 3.490109 2.494776 3.566826 18 H 4.865751 1.800415 5.283482 3.753717 1.080694 19 H 3.952842 5.184583 5.739498 5.591237 4.105112 11 12 13 14 15 11 C 0.000000 12 H 2.705677 0.000000 13 H 4.268285 2.499857 0.000000 14 H 1.081807 3.787121 5.205080 0.000000 15 O 5.563817 4.471172 4.316356 6.257214 0.000000 16 O 3.380432 2.016711 3.170074 4.281466 2.638400 17 S 4.209815 3.583812 3.996752 4.851540 1.454360 18 H 2.818972 5.012547 5.811599 2.248141 5.724224 19 H 1.081466 2.516973 4.420579 1.803871 6.141629 16 17 18 19 16 O 0.000000 17 S 1.699502 0.000000 18 H 4.668298 4.403747 0.000000 19 H 3.693266 4.850801 3.854781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212550 0.9907811 0.8749697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0680700074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.334457354546E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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 -0.000454950 0.000539952 -0.000147385 2 6 -0.000053288 0.000412443 -0.000464351 3 6 -0.000255282 0.000328935 -0.000315381 4 6 -0.000074512 0.000077350 -0.000403087 5 6 0.000319202 0.000277545 -0.000463162 6 6 -0.000204440 0.000473211 -0.000211036 7 1 -0.000090184 -0.000041972 0.000097898 8 1 -0.000096590 0.000059038 -0.000015545 9 1 -0.000012932 0.000041118 -0.000045762 10 6 -0.000721497 -0.000255053 0.000819284 11 6 -0.000101205 -0.000512102 0.000836931 12 1 0.000038307 0.000019575 -0.000035076 13 1 -0.000043650 0.000053811 -0.000009696 14 1 -0.000012351 -0.000102249 0.000121809 15 8 0.000032375 -0.001944081 0.000382907 16 8 0.000577216 0.000215725 -0.000349511 17 16 0.001216042 0.000448256 -0.000024443 18 1 -0.000065098 -0.000042319 0.000120177 19 1 0.000002835 -0.000049183 0.000105429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944081 RMS 0.000429246 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 = 0.022960732 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 0.481382 -0.371059 1.735627 2 6 0 0.309778 0.835892 0.875283 3 6 0 -1.088627 0.936366 0.324798 4 6 0 -1.582747 -0.356615 -0.213731 5 6 0 -0.507788 -1.445511 -0.175029 6 6 0 0.058344 -1.536027 1.218318 7 1 0 -1.376538 3.019714 0.680501 8 1 0 0.957018 -0.253954 2.702752 9 1 0 0.668937 1.765152 1.352733 10 6 0 -1.761957 2.089732 0.289379 11 6 0 -2.801409 -0.572339 -0.709189 12 1 0 -0.821821 -2.413163 -0.614418 13 1 0 0.127382 -2.501681 1.696828 14 1 0 -3.571773 0.185787 -0.753621 15 8 0 2.679065 0.322010 -0.299279 16 8 0 0.541529 -0.999246 -1.066534 17 16 0 1.287839 0.481620 -0.693116 18 1 0 -2.755066 2.187956 -0.125384 19 1 0 -3.122447 -1.524793 -1.108412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492103 0.000000 3 C 2.482887 1.506209 0.000000 4 C 2.839161 2.487906 1.485250 0.000000 5 C 2.404893 2.641281 2.502107 1.530597 0.000000 6 C 1.343027 2.409750 2.868214 2.476885 1.506690 7 H 4.007805 2.765986 2.133015 3.498824 4.628703 8 H 1.084100 2.224034 3.355025 3.868698 3.441960 9 H 2.178344 1.104752 2.198310 3.467821 3.745276 10 C 3.630385 2.491482 1.335994 2.503967 3.779756 11 C 4.098093 3.764725 2.505782 1.333099 2.511664 12 H 3.375092 3.749145 3.488934 2.229114 1.108166 13 H 2.160179 3.442034 3.896320 3.343065 2.241157 14 H 4.788998 4.259390 2.809336 2.131175 3.519078 15 O 3.074247 2.693917 3.868127 4.316351 3.646312 16 O 2.872342 2.681808 2.887872 2.377561 1.447411 17 S 2.697449 1.882017 2.624983 3.028648 2.684497 18 H 4.526204 3.496095 2.132173 2.803031 4.272565 19 H 4.733629 4.613897 3.499688 2.129735 2.777397 6 7 8 9 10 6 C 0.000000 7 H 4.806549 0.000000 8 H 2.157515 4.500209 0.000000 9 H 3.359863 2.491944 2.445881 0.000000 10 C 4.162038 1.079995 4.325513 2.673073 0.000000 11 C 3.580806 4.106621 5.086108 4.664621 3.027246 12 H 2.214268 5.612547 4.339363 4.852871 4.687939 13 H 1.079919 5.812099 2.598549 4.314805 5.160580 14 H 4.475594 3.860946 5.714004 4.991467 2.826356 15 O 3.552968 4.968449 3.508471 2.975301 4.816018 16 O 2.396279 4.783633 3.864662 3.675728 4.084891 17 S 3.039102 3.927804 3.490335 2.493189 3.585049 18 H 4.856837 1.800448 5.266959 3.753317 1.080714 19 H 3.940969 5.186612 5.725560 5.590668 4.107255 11 12 13 14 15 11 C 0.000000 12 H 2.704882 0.000000 13 H 4.253128 2.500136 0.000000 14 H 1.081752 3.786312 5.187574 0.000000 15 O 5.568077 4.453839 4.297530 6.268808 0.000000 16 O 3.388980 2.015513 3.172538 4.292024 2.627443 17 S 4.222919 3.582824 3.994819 4.868984 1.454679 18 H 2.821738 5.014668 5.798419 2.251749 5.748197 19 H 1.081486 2.515177 4.402848 1.803844 6.141898 16 17 18 19 16 O 0.000000 17 S 1.699819 0.000000 18 H 4.680979 4.424815 0.000000 19 H 3.701713 4.863002 3.858214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274815 0.9883880 0.8729756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0631014057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\IRC.chk" B after Tr= -0.000650 -0.000003 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) = -0.336740988031E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-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 -0.000211714 0.000422939 -0.000177092 2 6 -0.000048290 0.000325426 -0.000390166 3 6 -0.000248854 0.000256679 -0.000212607 4 6 -0.000153943 0.000027573 -0.000215667 5 6 0.000159635 0.000212093 -0.000291249 6 6 -0.000026323 0.000364915 -0.000184925 7 1 -0.000071569 -0.000032655 0.000057911 8 1 -0.000049180 0.000045774 -0.000020482 9 1 -0.000012223 0.000032728 -0.000042603 10 6 -0.000572999 -0.000278249 0.000543264 11 6 -0.000098264 -0.000346356 0.000584574 12 1 0.000024216 0.000014434 -0.000020908 13 1 -0.000010435 0.000037095 -0.000009909 14 1 -0.000006007 -0.000070395 0.000080568 15 8 0.000043855 -0.001361623 0.000497825 16 8 0.000158673 0.000329526 -0.000376897 17 16 0.001163127 0.000098983 0.000013723 18 1 -0.000040166 -0.000048188 0.000091208 19 1 0.000000460 -0.000030699 0.000073432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361623 RMS 0.000325736 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 = 0.027840457 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 0.478342 -0.362207 1.731295 2 6 0 0.308736 0.842711 0.866917 3 6 0 -1.092004 0.938495 0.320849 4 6 0 -1.583546 -0.356113 -0.216225 5 6 0 -0.504798 -1.441287 -0.180725 6 6 0 0.059060 -1.528595 1.214105 7 1 0 -1.394113 3.016771 0.694012 8 1 0 0.949474 -0.242366 2.700176 9 1 0 0.665950 1.773777 1.342316 10 6 0 -1.775164 2.086370 0.299726 11 6 0 -2.806026 -0.579802 -0.698432 12 1 0 -0.816408 -2.410131 -0.619261 13 1 0 0.127533 -2.493323 1.694540 14 1 0 -3.581217 0.173670 -0.736393 15 8 0 2.682014 0.301061 -0.288977 16 8 0 0.542242 -0.993201 -1.073121 17 16 0 1.296057 0.481965 -0.693425 18 1 0 -2.772451 2.179242 -0.106224 19 1 0 -3.125463 -1.534841 -1.092740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492563 0.000000 3 C 2.479350 1.506466 0.000000 4 C 2.836240 2.488194 1.485285 0.000000 5 C 2.405577 2.641219 2.501950 1.530543 0.000000 6 C 1.343035 2.409557 2.865203 2.473603 1.507020 7 H 3.999942 2.766971 2.133014 3.498680 4.629290 8 H 1.084000 2.224584 3.350114 3.864521 3.442660 9 H 2.179204 1.104758 2.198066 3.467811 3.745256 10 C 3.622597 2.492195 1.335953 2.503726 3.780083 11 C 4.091210 3.765050 2.506398 1.333048 2.511141 12 H 3.375720 3.749087 3.488991 2.229334 1.108185 13 H 2.160110 3.441935 3.892516 3.338635 2.241259 14 H 4.780865 4.260277 2.810498 2.131181 3.518694 15 O 3.062286 2.694795 3.875747 4.316500 3.633629 16 O 2.875237 2.681202 2.888834 2.378891 1.446873 17 S 2.694541 1.881384 2.634390 3.036809 2.684184 18 H 4.516979 3.496718 2.132075 2.802431 4.272708 19 H 4.726273 4.613755 3.500083 2.129598 2.776402 6 7 8 9 10 6 C 0.000000 7 H 4.800266 0.000000 8 H 2.157690 4.487657 0.000000 9 H 3.360121 2.491825 2.447244 0.000000 10 C 4.155531 1.079957 4.313795 2.672779 0.000000 11 C 3.573055 4.107035 5.076237 4.664612 3.027783 12 H 2.214674 5.613350 4.340070 4.852861 4.688526 13 H 1.079911 5.803240 2.598788 4.315333 5.151636 14 H 4.466963 3.861697 5.701776 4.991974 2.827330 15 O 3.533664 4.995614 3.497434 2.982368 4.837389 16 O 2.398231 4.790836 3.868767 3.675025 4.091312 17 S 3.034993 3.948068 3.487306 2.491998 3.604562 18 H 4.848585 1.800458 5.252884 3.753035 1.080741 19 H 3.932271 5.187218 5.715051 5.590283 4.107973 11 12 13 14 15 11 C 0.000000 12 H 2.704617 0.000000 13 H 4.241892 2.500324 0.000000 14 H 1.081703 3.786016 5.174661 0.000000 15 O 5.573343 4.438311 4.274142 6.280483 0.000000 16 O 3.394435 2.014847 3.175263 4.298591 2.620805 17 S 4.237271 3.582211 3.990008 4.887198 1.455053 18 H 2.822084 5.015143 5.786668 2.252451 5.771668 19 H 1.081489 2.514368 4.389715 1.803803 6.143562 16 17 18 19 16 O 0.000000 17 S 1.699566 0.000000 18 H 4.688974 4.447282 0.000000 19 H 3.707535 4.876146 3.859047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348862 0.9857356 0.8708265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0659788386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.338416148365E-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=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059914 0.000307809 -0.000172173 2 6 -0.000039774 0.000244410 -0.000304971 3 6 -0.000207829 0.000187254 -0.000138330 4 6 -0.000153182 -0.000002405 -0.000102086 5 6 0.000081429 0.000153790 -0.000186246 6 6 0.000072616 0.000264059 -0.000155781 7 1 -0.000049924 -0.000022368 0.000031153 8 1 -0.000017855 0.000033167 -0.000018141 9 1 -0.000010678 0.000023411 -0.000035660 10 6 -0.000399546 -0.000232580 0.000328273 11 6 -0.000080653 -0.000232076 0.000405314 12 1 0.000015893 0.000010758 -0.000012249 13 1 0.000007835 0.000024846 -0.000009562 14 1 -0.000003130 -0.000046741 0.000053183 15 8 -0.000043077 -0.000942391 0.000524179 16 8 -0.000026741 0.000329886 -0.000342393 17 16 0.000931323 -0.000040526 0.000020364 18 1 -0.000016223 -0.000041311 0.000064726 19 1 -0.000000568 -0.000018992 0.000050401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942391 RMS 0.000244515 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 = 0.032070888 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 0.477701 -0.353541 1.726045 2 6 0 0.307539 0.849509 0.858450 3 6 0 -1.095616 0.940241 0.317309 4 6 0 -1.585203 -0.356119 -0.217366 5 6 0 -0.502433 -1.437236 -0.185783 6 6 0 0.062180 -1.521459 1.209210 7 1 0 -1.410294 3.014279 0.703646 8 1 0 0.946596 -0.231103 2.695598 9 1 0 0.662695 1.782555 1.331497 10 6 0 -1.787531 2.082982 0.307930 11 6 0 -2.810878 -0.586862 -0.687939 12 1 0 -0.811586 -2.407327 -0.623260 13 1 0 0.132287 -2.485474 1.690860 14 1 0 -3.590224 0.162522 -0.720282 15 8 0 2.683935 0.280846 -0.275425 16 8 0 0.540419 -0.985663 -1.080988 17 16 0 1.304384 0.481612 -0.693722 18 1 0 -2.788685 2.170318 -0.089686 19 1 0 -3.128869 -1.544197 -1.077806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492985 0.000000 3 C 2.476638 1.506622 0.000000 4 C 2.834153 2.488652 1.485302 0.000000 5 C 2.406272 2.641152 2.501473 1.530426 0.000000 6 C 1.343060 2.409299 2.862856 2.471236 1.507277 7 H 3.993999 2.767877 2.133052 3.498347 4.629393 8 H 1.083922 2.225135 3.346481 3.861475 3.443370 9 H 2.180091 1.104755 2.197664 3.467845 3.745226 10 C 3.616485 2.492758 1.335923 2.503215 3.779836 11 C 4.086136 3.765502 2.506929 1.333027 2.510819 12 H 3.376319 3.748985 3.488776 2.229504 1.108169 13 H 2.160020 3.441763 3.889719 3.335454 2.241307 14 H 4.774814 4.261092 2.811496 2.131202 3.518433 15 O 3.045619 2.693753 3.882156 4.316784 3.621158 16 O 2.878011 2.680208 2.888071 2.379167 1.446669 17 S 2.690010 1.881034 2.644338 3.046050 2.684133 18 H 4.509548 3.497157 2.131952 2.801349 4.272076 19 H 4.720867 4.613872 3.500414 2.129505 2.775844 6 7 8 9 10 6 C 0.000000 7 H 4.795486 0.000000 8 H 2.157906 4.478315 0.000000 9 H 3.360369 2.491711 2.448712 0.000000 10 C 4.150389 1.079913 4.304811 2.672368 0.000000 11 C 3.567507 4.106867 5.068875 4.664544 3.027716 12 H 2.214988 5.613638 4.340734 4.852802 4.688545 13 H 1.079920 5.796674 2.598997 4.315848 5.144802 14 H 4.460805 3.861629 5.692619 4.992156 2.827559 15 O 3.510846 5.019257 3.479571 2.987096 4.856130 16 O 2.400166 4.794761 3.872589 3.673972 4.094512 17 S 3.029276 3.966928 3.481876 2.491130 3.623207 18 H 4.841878 1.800446 5.241847 3.752619 1.080758 19 H 3.926035 5.187174 5.707206 5.589989 4.108027 11 12 13 14 15 11 C 0.000000 12 H 2.704708 0.000000 13 H 4.233867 2.500431 0.000000 14 H 1.081667 3.786075 5.165518 0.000000 15 O 5.578176 4.423339 4.246140 6.291022 0.000000 16 O 3.397752 2.014586 3.177915 4.302400 2.616799 17 S 4.251712 3.581656 3.982918 4.905070 1.455485 18 H 2.821426 5.014824 5.777441 2.251968 5.792596 19 H 1.081483 2.514240 4.380257 1.803764 6.145183 16 17 18 19 16 O 0.000000 17 S 1.698974 0.000000 18 H 4.693169 4.468759 0.000000 19 H 3.711555 4.889290 3.858722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427921 0.9833407 0.8688265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0864901860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.339609922266E-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=6.10D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003827 0.000197619 -0.000135139 2 6 -0.000029632 0.000165779 -0.000208612 3 6 -0.000149458 0.000123974 -0.000086523 4 6 -0.000125983 -0.000017126 -0.000042859 5 6 0.000046080 0.000106505 -0.000123037 6 6 0.000100443 0.000172606 -0.000123569 7 1 -0.000030872 -0.000013217 0.000013027 8 1 -0.000003517 0.000021147 -0.000013542 9 1 -0.000008680 0.000014294 -0.000025610 10 6 -0.000242840 -0.000158644 0.000162449 11 6 -0.000049189 -0.000152200 0.000285273 12 1 0.000010988 0.000008442 -0.000007865 13 1 0.000013838 0.000016095 -0.000009483 14 1 0.000000582 -0.000031579 0.000036070 15 8 -0.000133761 -0.000618906 0.000424968 16 8 -0.000076346 0.000275049 -0.000263880 17 16 0.000674636 -0.000069555 0.000043527 18 1 -0.000000288 -0.000029201 0.000039943 19 1 0.000000173 -0.000011081 0.000034862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674636 RMS 0.000172592 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 = 0.038776342 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 0.478441 -0.345628 1.720384 2 6 0 0.306112 0.855983 0.850560 3 6 0 -1.099168 0.941725 0.313924 4 6 0 -1.587294 -0.356569 -0.217410 5 6 0 -0.500241 -1.433320 -0.190797 6 6 0 0.067013 -1.515015 1.203508 7 1 0 -1.424201 3.012644 0.708653 8 1 0 0.946388 -0.221013 2.690048 9 1 0 0.659041 1.790922 1.321493 10 6 0 -1.798287 2.080089 0.313024 11 6 0 -2.816037 -0.594037 -0.676492 12 1 0 -0.806867 -2.404536 -0.627459 13 1 0 0.140341 -2.478636 1.685508 14 1 0 -3.599289 0.151452 -0.703168 15 8 0 2.684647 0.261045 -0.259904 16 8 0 0.537147 -0.976835 -1.089812 17 16 0 1.312383 0.481268 -0.693671 18 1 0 -2.802646 2.162200 -0.077575 19 1 0 -3.132754 -1.553550 -1.061992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493372 0.000000 3 C 2.474724 1.506699 0.000000 4 C 2.832389 2.489142 1.485311 0.000000 5 C 2.406970 2.641125 2.500859 1.530289 0.000000 6 C 1.343094 2.409019 2.861278 2.469359 1.507493 7 H 3.990193 2.768629 2.133111 3.497969 4.629180 8 H 1.083859 2.225666 3.343984 3.858915 3.444080 9 H 2.180957 1.104738 2.197187 3.467846 3.745222 10 C 3.612237 2.493166 1.335904 2.502635 3.779260 11 C 4.081705 3.765935 2.507415 1.333026 2.510619 12 H 3.376905 3.748900 3.488424 2.229658 1.108131 13 H 2.159919 3.441555 3.887994 3.333014 2.241328 14 H 4.769547 4.261760 2.812404 2.131237 3.518256 15 O 3.026043 2.691563 3.887140 4.316564 3.608207 16 O 2.880811 2.679113 2.885979 2.378879 1.446645 17 S 2.684564 1.880863 2.653837 3.055638 2.684052 18 H 4.504153 3.497429 2.131822 2.800148 4.271025 19 H 4.716081 4.614055 3.500716 2.129444 2.775529 6 7 8 9 10 6 C 0.000000 7 H 4.792525 0.000000 8 H 2.158134 4.472377 0.000000 9 H 3.360600 2.491602 2.450182 0.000000 10 C 4.146936 1.079870 4.298669 2.671907 0.000000 11 C 3.562945 4.106578 5.062468 4.664348 3.027525 12 H 2.215255 5.613567 4.341374 4.852748 4.688207 13 H 1.079938 5.792771 2.599168 4.316327 5.140425 14 H 4.455816 3.861433 5.684701 4.992043 2.827702 15 O 3.485393 5.039051 3.457765 2.990722 4.871741 16 O 2.402078 4.795550 3.876350 3.672836 4.094751 17 S 3.022479 3.982872 3.475156 2.490569 3.639496 18 H 4.837150 1.800422 5.233994 3.752135 1.080762 19 H 3.920776 5.186951 5.700251 5.589652 4.107896 11 12 13 14 15 11 C 0.000000 12 H 2.705010 0.000000 13 H 4.227403 2.500502 0.000000 14 H 1.081641 3.786347 5.158292 0.000000 15 O 5.582314 4.408070 4.214732 6.300503 0.000000 16 O 3.400178 2.014565 3.180450 4.304954 2.613972 17 S 4.266196 3.580987 3.974319 4.922743 1.455939 18 H 2.820589 5.014038 5.771221 2.251469 5.810165 19 H 1.081474 2.514507 4.372378 1.803730 6.146401 16 17 18 19 16 O 0.000000 17 S 1.698229 0.000000 18 H 4.693866 4.487602 0.000000 19 H 3.715043 4.902590 3.858088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508164 0.9813911 0.8670471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1244646220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\IRC.chk" B after Tr= -0.000348 0.000007 0.000235 Rot= 1.000000 0.000057 -0.000151 -0.000166 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.340376277362E-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 0.000010697 0.000093734 -0.000081311 2 6 -0.000016229 0.000088004 -0.000112041 3 6 -0.000086747 0.000065780 -0.000051880 4 6 -0.000104681 -0.000025417 -0.000020530 5 6 0.000024851 0.000067371 -0.000081669 6 6 0.000075172 0.000090168 -0.000084909 7 1 -0.000015298 -0.000006158 0.000000615 8 1 0.000000003 0.000009940 -0.000008112 9 1 -0.000006044 0.000006026 -0.000014254 10 6 -0.000111774 -0.000082153 0.000037108 11 6 -0.000006863 -0.000087546 0.000203924 12 1 0.000007424 0.000006874 -0.000006008 13 1 0.000010959 0.000009684 -0.000008711 14 1 0.000007069 -0.000022224 0.000025280 15 8 -0.000186227 -0.000336692 0.000242918 16 8 -0.000058032 0.000194149 -0.000159092 17 16 0.000445437 -0.000051239 0.000076294 18 1 0.000008094 -0.000016135 0.000017893 19 1 0.000002190 -0.000004165 0.000024486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445437 RMS 0.000106726 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 = 0.056232300 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 0.479173 -0.340072 1.714875 2 6 0 0.304312 0.861183 0.844499 3 6 0 -1.102103 0.942900 0.310112 4 6 0 -1.589746 -0.357618 -0.216254 5 6 0 -0.498022 -1.429599 -0.196782 6 6 0 0.072422 -1.510467 1.196474 7 1 0 -1.433544 3.012810 0.705209 8 1 0 0.946358 -0.214425 2.684720 9 1 0 0.654635 1.797425 1.314701 10 6 0 -1.805562 2.078565 0.311733 11 6 0 -2.822397 -0.602118 -0.661011 12 1 0 -0.801881 -2.401383 -0.633984 13 1 0 0.149721 -2.474311 1.677443 14 1 0 -3.609718 0.139289 -0.680182 15 8 0 2.684512 0.242690 -0.243928 16 8 0 0.533363 -0.966395 -1.099315 17 16 0 1.319798 0.481881 -0.692516 18 1 0 -2.811727 2.156518 -0.075035 19 1 0 -3.138477 -1.563896 -1.041329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493701 0.000000 3 C 2.473825 1.506735 0.000000 4 C 2.830194 2.489604 1.485330 0.000000 5 C 2.407574 2.641153 2.500121 1.530158 0.000000 6 C 1.343135 2.408814 2.860797 2.467320 1.507683 7 H 3.989954 2.769303 2.133186 3.497610 4.628583 8 H 1.083811 2.226110 3.342806 3.855902 3.444696 9 H 2.181701 1.104701 2.196711 3.467749 3.745248 10 C 3.610904 2.493477 1.335886 2.502066 3.778288 11 C 4.076012 3.766181 2.507903 1.333048 2.510568 12 H 3.377461 3.748855 3.487934 2.229845 1.108080 13 H 2.159842 3.441397 3.887672 3.330499 2.241364 14 H 4.762889 4.262090 2.813291 2.131298 3.518200 15 O 3.006666 2.689342 3.890463 4.316296 3.595455 16 O 2.883554 2.677858 2.882125 2.378655 1.446679 17 S 2.679140 1.880824 2.661467 3.065458 2.684023 18 H 4.501862 3.497589 2.131671 2.798939 4.269460 19 H 4.709756 4.614125 3.501034 2.129419 2.775481 6 7 8 9 10 6 C 0.000000 7 H 4.792631 0.000000 8 H 2.158325 4.471850 0.000000 9 H 3.360819 2.491813 2.451447 0.000000 10 C 4.146172 1.079831 4.296735 2.671620 0.000000 11 C 3.557433 4.106480 5.054477 4.663797 3.027581 12 H 2.215562 5.613014 4.341995 4.852711 4.687397 13 H 1.079954 5.793140 2.599293 4.316741 5.139745 14 H 4.449909 3.861627 5.674989 4.991360 2.828367 15 O 3.459961 5.053000 3.436147 2.994482 4.882618 16 O 2.403982 4.791566 3.880070 3.671632 4.090649 17 S 3.015574 3.992509 3.468432 2.490385 3.650451 18 H 4.835477 1.800390 5.230757 3.751797 1.080756 19 H 3.914140 5.186852 5.691256 5.589012 4.107915 11 12 13 14 15 11 C 0.000000 12 H 2.705655 0.000000 13 H 4.219829 2.500712 0.000000 14 H 1.081631 3.786964 5.150017 0.000000 15 O 5.586923 4.392971 4.183172 6.310177 0.000000 16 O 3.403812 2.014597 3.182983 4.308518 2.611707 17 S 4.281802 3.580246 3.965459 4.941422 1.456327 18 H 2.820206 5.012621 5.769396 2.252156 5.822362 19 H 1.081464 2.515352 4.362662 1.803701 6.148723 16 17 18 19 16 O 0.000000 17 S 1.697489 0.000000 18 H 4.689495 4.500577 0.000000 19 H 3.720589 4.917631 3.857716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586272 0.9800184 0.8654203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1735288196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.340756251473E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004228 0.000004635 -0.000028802 2 6 0.000000126 0.000018269 -0.000030738 3 6 -0.000028524 0.000006262 -0.000028843 4 6 -0.000119982 -0.000035210 -0.000029514 5 6 0.000001460 0.000035574 -0.000050738 6 6 0.000027061 0.000024083 -0.000040929 7 1 -0.000003603 -0.000001628 -0.000006446 8 1 -0.000000574 0.000000643 -0.000002599 9 1 -0.000002563 -0.000000219 -0.000003711 10 6 -0.000016261 -0.000010003 -0.000040181 11 6 0.000065015 -0.000020831 0.000144137 12 1 0.000003361 0.000006088 -0.000004513 13 1 0.000004067 0.000005054 -0.000006466 14 1 0.000021473 -0.000018142 0.000017733 15 8 -0.000184375 -0.000086374 0.000052636 16 8 -0.000016048 0.000100193 -0.000047824 17 16 0.000239513 -0.000029407 0.000089272 18 1 0.000006735 -0.000003385 0.000000136 19 1 0.000007346 0.000004395 0.000017390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239513 RMS 0.000056096 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 = 0.000000048 at pt 37 Maximum DWI gradient std dev = 0.123588995 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 = 0.29895 NET REACTION COORDINATE UP TO THIS POINT = 6.65046 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000720 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 0.519976 -0.369022 1.748245 2 6 0 0.142913 0.824901 1.166475 3 6 0 -1.104236 0.915465 0.378678 4 6 0 -1.612761 -0.375181 -0.159729 5 6 0 -0.750382 -1.560490 0.090126 6 6 0 0.065929 -1.599160 1.201773 7 1 0 -1.366989 3.023635 0.594949 8 1 0 1.263734 -0.388473 2.547722 9 1 0 0.565025 1.767111 1.521514 10 6 0 -1.727451 2.088947 0.193221 11 6 0 -2.782741 -0.509859 -0.799611 12 1 0 -0.951603 -2.455581 -0.500517 13 1 0 0.476075 -2.534958 1.569813 14 1 0 -3.465793 0.309301 -0.975280 15 8 0 2.708192 0.490955 -0.349682 16 8 0 0.614436 -0.826978 -1.164840 17 16 0 1.350555 0.372728 -0.776764 18 1 0 -2.646572 2.196933 -0.362433 19 1 0 -3.141502 -1.451064 -1.191546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380611 0.000000 3 C 2.482677 1.477906 0.000000 4 C 2.861638 2.506273 1.488034 0.000000 5 C 2.404738 2.765248 2.517703 1.486971 0.000000 6 C 1.420574 2.425540 2.893114 2.483911 1.379716 7 H 4.049797 2.727797 2.135461 3.490257 4.652876 8 H 1.092116 2.153221 3.465874 3.950277 3.386748 9 H 2.148604 1.091783 2.194951 3.486939 3.853842 10 C 3.675682 2.458312 1.341586 2.491917 3.779376 11 C 4.173649 3.769155 2.497457 1.340314 2.454779 12 H 3.402383 3.839062 3.487152 2.209374 1.091118 13 H 2.173717 3.400343 3.977638 3.466870 2.154822 14 H 4.874840 4.227968 2.788833 2.137140 3.464775 15 O 3.151055 2.998484 3.904525 4.410998 4.045194 16 O 2.950375 2.895872 2.893508 2.484909 1.993918 17 S 2.759661 2.332175 2.766877 3.117907 2.983751 18 H 4.589784 3.464283 2.137804 2.779500 4.233033 19 H 4.818673 4.639791 3.495213 2.135233 2.715164 6 7 8 9 10 6 C 0.000000 7 H 4.877676 0.000000 8 H 2.170732 4.730382 0.000000 9 H 3.418057 2.483959 2.487537 0.000000 10 C 4.223212 1.079334 4.541858 2.668968 0.000000 11 C 3.647881 4.053977 5.252936 4.666878 2.975423 12 H 2.160236 5.603071 4.297955 4.921372 4.662183 13 H 1.085998 5.936767 2.486787 4.303260 5.303869 14 H 4.566710 3.773354 5.938590 4.960512 2.748520 15 O 3.709063 4.890183 3.354818 3.118190 4.745866 16 O 2.549114 4.674412 3.794337 3.734734 3.978867 17 S 3.074608 4.036576 3.411623 2.800615 3.655188 18 H 4.920846 1.799264 5.517592 3.748114 1.079442 19 H 4.004687 5.134529 5.875145 5.608537 4.055711 11 12 13 14 15 11 C 0.000000 12 H 2.688561 0.000000 13 H 4.509444 2.516115 0.000000 14 H 1.080946 3.767111 5.486860 0.000000 15 O 5.599500 4.700950 4.221724 6.208257 0.000000 16 O 3.431438 2.355027 3.227177 4.239732 2.604851 17 S 4.226537 3.657264 3.837419 4.820855 1.428129 18 H 2.745248 4.953572 5.989599 2.147057 5.619966 19 H 1.080828 2.506438 4.678333 1.803003 6.220860 16 17 18 19 16 O 0.000000 17 S 1.460059 0.000000 18 H 4.519078 4.413209 0.000000 19 H 3.807528 4.865886 3.773627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525803 0.9381043 0.8570506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4265501951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\IRC.chk" B after Tr= 0.008348 0.000048 -0.007842 Rot= 0.999999 -0.000732 0.000756 0.000749 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) = 0.612860283337E-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 0.000096335 0.000096680 0.000272741 2 6 -0.001681189 0.000431314 0.002339201 3 6 -0.000151885 -0.000158203 0.000256600 4 6 -0.000298960 -0.000327379 0.000437919 5 6 -0.002893950 -0.001175878 0.002456430 6 6 -0.000160589 -0.000296470 0.000253349 7 1 -0.000008571 -0.000008615 0.000008483 8 1 0.000063846 -0.000024326 -0.000135069 9 1 -0.000121024 0.000023656 0.000146440 10 6 0.000116580 -0.000098983 -0.000174725 11 6 0.000074636 0.000221086 -0.000194625 12 1 -0.000297103 -0.000125901 0.000241684 13 1 0.000105125 0.000077523 -0.000093247 14 1 0.000074358 0.000031648 -0.000116947 15 8 0.000279899 0.000502727 -0.000139223 16 8 0.002419021 0.001046590 -0.003239455 17 16 0.002368203 -0.000232239 -0.002277958 18 1 0.000045187 0.000000060 -0.000073008 19 1 -0.000029916 0.000016710 0.000031409 ------------------------------------------------------------------- Cartesian Forces: Max 0.003239455 RMS 0.000974375 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 = 0.000005999 at pt 18 Maximum DWI gradient std dev = 0.041032852 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 0.520265 -0.365687 1.749506 2 6 0 0.132108 0.825670 1.183233 3 6 0 -1.105519 0.914201 0.380557 4 6 0 -1.614495 -0.376915 -0.156609 5 6 0 -0.768707 -1.568799 0.108964 6 6 0 0.063120 -1.601680 1.201057 7 1 0 -1.367489 3.022998 0.594963 8 1 0 1.272474 -0.390794 2.540782 9 1 0 0.556457 1.769176 1.532069 10 6 0 -1.726795 2.088400 0.191851 11 6 0 -2.782643 -0.508327 -0.801220 12 1 0 -0.970859 -2.462233 -0.483380 13 1 0 0.486998 -2.533497 1.564571 14 1 0 -3.460789 0.312942 -0.984603 15 8 0 2.709890 0.493589 -0.350274 16 8 0 0.627597 -0.820060 -1.180566 17 16 0 1.355935 0.371267 -0.782976 18 1 0 -2.643148 2.196960 -0.368488 19 1 0 -3.143990 -1.449825 -1.190057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375013 0.000000 3 C 2.480989 1.477784 0.000000 4 C 2.861923 2.508388 1.488148 0.000000 5 C 2.408383 2.774707 2.520415 1.485420 0.000000 6 C 1.427396 2.428396 2.892853 2.481471 1.373203 7 H 4.047193 2.724537 2.135796 3.490742 4.656107 8 H 1.092047 2.150153 3.467627 3.951038 3.386423 9 H 2.146213 1.091771 2.195251 3.488607 3.863077 10 C 3.673978 2.456186 1.341767 2.492352 3.781522 11 C 4.175615 3.770063 2.496584 1.340658 2.451321 12 H 3.406572 3.847653 3.487810 2.206716 1.090853 13 H 2.175938 3.399318 3.978016 3.468368 2.150867 14 H 4.876955 4.227448 2.787916 2.137822 3.461812 15 O 3.153076 3.017762 3.907477 4.415381 4.070010 16 O 2.967036 2.922582 2.906623 2.504365 2.042832 17 S 2.766751 2.360130 2.776210 3.126590 3.012227 18 H 4.589144 3.462704 2.137953 2.779902 4.233488 19 H 4.821116 4.641465 3.494397 2.135066 2.709904 6 7 8 9 10 6 C 0.000000 7 H 4.878693 0.000000 8 H 2.173395 4.733877 0.000000 9 H 3.422810 2.480283 2.489107 0.000000 10 C 4.223623 1.079385 4.545272 2.666708 0.000000 11 C 3.647315 4.052437 5.256118 4.666997 2.973887 12 H 2.155688 5.604274 4.297552 4.929457 4.662149 13 H 1.086322 5.937499 2.482164 4.303356 5.305391 14 H 4.567366 3.771119 5.943683 4.959085 2.746458 15 O 3.715128 4.890440 3.347611 3.131711 4.745682 16 O 2.569376 4.679954 3.801127 3.750679 3.985704 17 S 3.082252 4.043196 3.411022 2.820062 3.660882 18 H 4.921080 1.799411 5.521994 3.746010 1.079568 19 H 4.003254 5.133069 5.877573 5.609390 4.054276 11 12 13 14 15 11 C 0.000000 12 H 2.683530 0.000000 13 H 4.515399 2.514861 0.000000 14 H 1.080738 3.761991 5.494135 0.000000 15 O 5.601349 4.722553 4.215581 6.205828 0.000000 16 O 3.445406 2.395383 3.239044 4.246999 2.598269 17 S 4.231058 3.678647 3.834537 4.821295 1.426671 18 H 2.743227 4.951548 5.992641 2.144215 5.617546 19 H 1.080826 2.499372 4.684698 1.802754 6.224951 16 17 18 19 16 O 0.000000 17 S 1.451831 0.000000 18 H 4.523235 4.415611 0.000000 19 H 3.823816 4.871490 3.771586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453915 0.9333469 0.8547519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0325255183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = 0.534873681005E-02 A.U. after 15 cycles NFock= 14 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=1.41D-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=9.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.15D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.84D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087744 0.000312580 0.000362869 2 6 -0.002616430 0.000399011 0.003765129 3 6 -0.000333308 -0.000295801 0.000543358 4 6 -0.000554147 -0.000472548 0.000813785 5 6 -0.004341257 -0.001797563 0.004087176 6 6 -0.000384125 -0.000432467 0.000223962 7 1 -0.000011412 -0.000015057 0.000001300 8 1 0.000130650 -0.000039486 -0.000163357 9 1 -0.000203008 0.000041102 0.000248895 10 6 0.000170575 -0.000154642 -0.000346472 11 6 0.000062856 0.000391505 -0.000385210 12 1 -0.000452897 -0.000182892 0.000384558 13 1 0.000176608 0.000073006 -0.000118224 14 1 0.000121738 0.000061447 -0.000195435 15 8 0.000549511 0.000877026 -0.000170607 16 8 0.003883690 0.001796546 -0.005111040 17 16 0.003684930 -0.000593312 -0.003848763 18 1 0.000080979 0.000000278 -0.000126697 19 1 -0.000052697 0.000031265 0.000034772 ------------------------------------------------------------------- Cartesian Forces: Max 0.005111040 RMS 0.001554281 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 = 0.000004741 at pt 14 Maximum DWI gradient std dev = 0.026134490 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 0.520592 -0.363072 1.750960 2 6 0 0.121146 0.826352 1.199749 3 6 0 -1.107247 0.912778 0.383118 4 6 0 -1.616864 -0.378749 -0.152819 5 6 0 -0.786613 -1.576503 0.127312 6 6 0 0.060707 -1.603910 1.200973 7 1 0 -1.367943 3.022316 0.594620 8 1 0 1.280538 -0.392873 2.534554 9 1 0 0.546242 1.770979 1.544570 10 6 0 -1.726103 2.087783 0.190217 11 6 0 -2.782605 -0.506596 -0.803101 12 1 0 -0.992347 -2.469713 -0.463872 13 1 0 0.496734 -2.532242 1.559927 14 1 0 -3.455199 0.317061 -0.994975 15 8 0 2.711920 0.496553 -0.350713 16 8 0 0.640233 -0.813914 -1.196868 17 16 0 1.361720 0.370050 -0.789410 18 1 0 -2.639205 2.197014 -0.375469 19 1 0 -3.146768 -1.448269 -1.188872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370446 0.000000 3 C 2.479646 1.477601 0.000000 4 C 2.862400 2.510455 1.488281 0.000000 5 C 2.411935 2.783498 2.522848 1.484050 0.000000 6 C 1.433059 2.431015 2.892529 2.479519 1.368010 7 H 4.045311 2.721364 2.136082 3.491114 4.658912 8 H 1.091983 2.147651 3.469139 3.951849 3.386578 9 H 2.144161 1.091754 2.195337 3.490198 3.871790 10 C 3.672907 2.454117 1.341950 2.492667 3.783331 11 C 4.177910 3.770932 2.495709 1.340956 2.448336 12 H 3.410631 3.856365 3.488817 2.204293 1.090710 13 H 2.177696 3.398669 3.978165 3.469629 2.147743 14 H 4.879513 4.226870 2.786915 2.138424 3.459258 15 O 3.155615 3.037237 3.911239 4.420824 4.094607 16 O 2.984504 2.950203 2.920874 2.524657 2.090666 17 S 2.774606 2.388302 2.786606 3.136544 3.040524 18 H 4.589123 3.461150 2.138132 2.780164 4.233712 19 H 4.823877 4.643132 3.493614 2.134921 2.705387 6 7 8 9 10 6 C 0.000000 7 H 4.879619 0.000000 8 H 2.175555 4.737226 0.000000 9 H 3.426905 2.476359 2.490284 0.000000 10 C 4.224088 1.079432 4.548567 2.664242 0.000000 11 C 3.647579 4.050694 5.259468 4.666918 2.972151 12 H 2.151801 5.605700 4.297654 4.938073 4.662296 13 H 1.086631 5.938178 2.478133 4.303533 5.306763 14 H 4.568798 3.768535 5.948848 4.957287 2.744068 15 O 3.721371 4.890645 3.341362 3.147446 4.745594 16 O 2.590287 4.686029 3.809302 3.769083 3.992918 17 S 3.090433 4.049829 3.411360 2.841666 3.666733 18 H 4.921557 1.799529 5.526313 3.743678 1.079670 19 H 4.002935 5.131394 5.880375 5.610132 4.052634 11 12 13 14 15 11 C 0.000000 12 H 2.678419 0.000000 13 H 4.521195 2.513371 0.000000 14 H 1.080560 3.756837 5.501257 0.000000 15 O 5.603638 4.746908 4.210842 6.203277 0.000000 16 O 3.459092 2.438088 3.251640 4.253519 2.593297 17 S 4.236051 3.702953 3.832868 4.821595 1.425305 18 H 2.740975 4.949576 5.995476 2.140994 5.614865 19 H 1.080825 2.492089 4.691056 1.802531 6.229692 16 17 18 19 16 O 0.000000 17 S 1.445108 0.000000 18 H 4.527151 4.417754 0.000000 19 H 3.839772 4.877738 3.769262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378859 0.9283023 0.8522990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6162655563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\IRC.chk" B after Tr= -0.000079 -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) = 0.430528470378E-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=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.22D-08 Max=8.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101349 0.000308902 0.000460624 2 6 -0.003121763 0.000330124 0.004449732 3 6 -0.000550643 -0.000404914 0.000859094 4 6 -0.000836836 -0.000564872 0.001172674 5 6 -0.004968151 -0.001983031 0.004835249 6 6 -0.000434188 -0.000464863 0.000315822 7 1 -0.000011469 -0.000018682 -0.000011166 8 1 0.000151433 -0.000041547 -0.000161847 9 1 -0.000275301 0.000042008 0.000335566 10 6 0.000206069 -0.000200378 -0.000500904 11 6 0.000038887 0.000528353 -0.000552733 12 1 -0.000567337 -0.000213846 0.000506082 13 1 0.000186836 0.000064614 -0.000117317 14 1 0.000157800 0.000085757 -0.000255821 15 8 0.000801755 0.001177982 -0.000135419 16 8 0.004468487 0.001941249 -0.006251135 17 16 0.004612212 -0.000632933 -0.004803362 18 1 0.000110214 0.000000548 -0.000173221 19 1 -0.000069355 0.000045528 0.000028083 ------------------------------------------------------------------- Cartesian Forces: Max 0.006251135 RMS 0.001862196 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 = 0.014761897 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 0.520959 -0.361142 1.752616 2 6 0 0.110087 0.826821 1.215948 3 6 0 -1.109533 0.911176 0.386486 4 6 0 -1.619950 -0.380664 -0.148267 5 6 0 -0.803920 -1.583501 0.145152 6 6 0 0.058659 -1.605865 1.201487 7 1 0 -1.368283 3.021625 0.593726 8 1 0 1.287866 -0.394694 2.529151 9 1 0 0.534425 1.772427 1.558921 10 6 0 -1.725372 2.087091 0.188272 11 6 0 -2.782630 -0.504643 -0.805302 12 1 0 -1.015736 -2.477775 -0.442155 13 1 0 0.505098 -2.531260 1.556013 14 1 0 -3.449017 0.321680 -1.006373 15 8 0 2.714292 0.499891 -0.350985 16 8 0 0.652298 -0.808506 -1.213677 17 16 0 1.367909 0.369029 -0.796096 18 1 0 -2.634711 2.197067 -0.383457 19 1 0 -3.149764 -1.446316 -1.188238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366778 0.000000 3 C 2.478630 1.477361 0.000000 4 C 2.863080 2.512396 1.488401 0.000000 5 C 2.415244 2.791355 2.524888 1.482841 0.000000 6 C 1.437637 2.433273 2.892127 2.478040 1.363959 7 H 4.044178 2.718438 2.136328 3.491341 4.661214 8 H 1.091915 2.145638 3.470422 3.952741 3.387075 9 H 2.142385 1.091725 2.195212 3.491651 3.879711 10 C 3.672468 2.452206 1.342134 2.492828 3.784730 11 C 4.180578 3.771744 2.494825 1.341226 2.445933 12 H 3.414467 3.864859 3.490047 2.202116 1.090652 13 H 2.179064 3.398291 3.978089 3.470657 2.145297 14 H 4.882516 4.226239 2.785811 2.138952 3.457205 15 O 3.158674 3.056802 3.915949 4.427429 4.118797 16 O 3.002712 2.978483 2.936303 2.545832 2.137196 17 S 2.783237 2.416611 2.798240 3.147861 3.068414 18 H 4.589716 3.459710 2.138340 2.780243 4.233665 19 H 4.827051 4.644770 3.492859 2.134826 2.701802 6 7 8 9 10 6 C 0.000000 7 H 4.880492 0.000000 8 H 2.177287 4.740488 0.000000 9 H 3.430302 2.472326 2.491070 0.000000 10 C 4.224607 1.079472 4.551766 2.661649 0.000000 11 C 3.648672 4.048731 5.263040 4.666631 2.970197 12 H 2.148513 5.607204 4.298193 4.946869 4.662512 13 H 1.086900 5.938862 2.474801 4.303788 5.308002 14 H 4.570980 3.765564 5.954089 4.955119 2.741314 15 O 3.727836 4.890710 3.336189 3.165266 4.745589 16 O 2.611744 4.692479 3.818893 3.789776 4.000407 17 S 3.099142 4.056430 3.412762 2.865367 3.672752 18 H 4.922254 1.799618 5.530562 3.741200 1.079753 19 H 4.003775 5.129481 5.883659 5.610743 4.050758 11 12 13 14 15 11 C 0.000000 12 H 2.673394 0.000000 13 H 4.526823 2.511666 0.000000 14 H 1.080422 3.751819 5.508185 0.000000 15 O 5.606392 4.773668 4.207737 6.200618 0.000000 16 O 3.472439 2.482749 3.265078 4.259235 2.589972 17 S 4.241504 3.729789 3.832562 4.821746 1.424077 18 H 2.738443 4.947593 5.998085 2.137333 5.611889 19 H 1.080822 2.484878 4.697449 1.802342 6.235051 16 17 18 19 16 O 0.000000 17 S 1.439813 0.000000 18 H 4.530692 4.419612 0.000000 19 H 3.855272 4.884529 3.766589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5301265 0.9229808 0.8497066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1802952519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = 0.313737394487E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-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 0.000106978 0.000233728 0.000525177 2 6 -0.003308967 0.000211230 0.004652950 3 6 -0.000759884 -0.000479201 0.001146665 4 6 -0.001091138 -0.000606238 0.001460531 5 6 -0.005053121 -0.001921532 0.005061843 6 6 -0.000428808 -0.000443215 0.000413622 7 1 -0.000008114 -0.000019520 -0.000028247 8 1 0.000150214 -0.000038281 -0.000144660 9 1 -0.000325619 0.000034388 0.000394454 10 6 0.000228774 -0.000234412 -0.000624848 11 6 0.000018829 0.000624731 -0.000682709 12 1 -0.000628679 -0.000219743 0.000587961 13 1 0.000169945 0.000051422 -0.000102277 14 1 0.000182656 0.000100068 -0.000291601 15 8 0.000978535 0.001393287 -0.000080362 16 8 0.004571786 0.001870040 -0.006778569 17 16 0.005142271 -0.000614333 -0.005316211 18 1 0.000131472 -0.000000838 -0.000205692 19 1 -0.000077128 0.000058421 0.000011974 ------------------------------------------------------------------- Cartesian Forces: Max 0.006778569 RMS 0.001987796 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 = 0.010088471 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 0.521340 -0.359787 1.754436 2 6 0 0.099022 0.826997 1.231774 3 6 0 -1.112389 0.909412 0.390654 4 6 0 -1.623728 -0.382630 -0.142988 5 6 0 -0.820559 -1.589800 0.162532 6 6 0 0.056872 -1.607593 1.202504 7 1 0 -1.368424 3.020964 0.592150 8 1 0 1.294510 -0.396292 2.524505 9 1 0 0.521309 1.773478 1.574757 10 6 0 -1.724592 2.086332 0.186027 11 6 0 -2.782693 -0.502498 -0.807809 12 1 0 -1.040439 -2.486106 -0.418678 13 1 0 0.512152 -2.530559 1.552814 14 1 0 -3.442333 0.326691 -1.018538 15 8 0 2.716935 0.503584 -0.351111 16 8 0 0.663863 -0.803650 -1.230829 17 16 0 1.374442 0.368117 -0.803019 18 1 0 -2.629735 2.197070 -0.392303 19 1 0 -3.152820 -1.443964 -1.188344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363813 0.000000 3 C 2.477870 1.477088 0.000000 4 C 2.863923 2.514167 1.488494 0.000000 5 C 2.418220 2.798181 2.526513 1.481784 0.000000 6 C 1.441312 2.435131 2.891641 2.476954 1.360788 7 H 4.043710 2.715880 2.136541 3.491427 4.663033 8 H 1.091847 2.144011 3.471505 3.953709 3.387757 9 H 2.140818 1.091691 2.194921 3.492941 3.886725 10 C 3.672549 2.450526 1.342314 2.492830 3.785734 11 C 4.183551 3.772497 2.493936 1.341475 2.444127 12 H 3.418013 3.872856 3.491380 2.200191 1.090649 13 H 2.180135 3.398077 3.977832 3.471502 2.143369 14 H 4.885830 4.225565 2.784604 2.139403 3.455656 15 O 3.162178 3.076294 3.921560 4.435092 4.142457 16 O 3.021446 3.007070 2.952772 2.567826 2.182429 17 S 2.792526 2.444923 2.811082 3.160424 3.095764 18 H 4.590782 3.458444 2.138556 2.780119 4.233361 19 H 4.830616 4.646365 3.492130 2.134789 2.699181 6 7 8 9 10 6 C 0.000000 7 H 4.881346 0.000000 8 H 2.178688 4.743717 0.000000 9 H 3.433062 2.468366 2.491539 0.000000 10 C 4.225154 1.079504 4.554874 2.659045 0.000000 11 C 3.650442 4.046582 5.266799 4.666167 2.968051 12 H 2.145719 5.608669 4.299027 4.955491 4.662716 13 H 1.087135 5.939600 2.472117 4.304103 5.309126 14 H 4.573720 3.762249 5.959323 4.952659 2.738238 15 O 3.734531 4.890512 3.332002 3.184708 4.745605 16 O 2.633605 4.699055 3.829647 3.812247 4.008017 17 S 3.108302 4.062931 3.415133 2.890795 3.678925 18 H 4.923081 1.799682 5.534708 3.738694 1.079820 19 H 4.005628 5.127359 5.887411 5.611229 4.048669 11 12 13 14 15 11 C 0.000000 12 H 2.668627 0.000000 13 H 4.532281 2.509840 0.000000 14 H 1.080317 3.747099 5.514859 0.000000 15 O 5.609516 4.802152 4.206188 6.197848 0.000000 16 O 3.485453 2.528812 3.279314 4.264221 2.588024 17 S 4.247324 3.758451 3.833512 4.821771 1.422976 18 H 2.735637 4.945573 6.000451 2.133261 5.608607 19 H 1.080814 2.478023 4.703898 1.802185 6.240827 16 17 18 19 16 O 0.000000 17 S 1.435612 0.000000 18 H 4.533788 4.421220 0.000000 19 H 3.870255 4.891647 3.763566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222265 0.9174428 0.8470101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7312891998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = 0.193363847183E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-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=6.97D-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 0.000101573 0.000140154 0.000559859 2 6 -0.003293794 0.000080636 0.004568863 3 6 -0.000936628 -0.000520394 0.001376713 4 6 -0.001291297 -0.000611537 0.001665227 5 6 -0.004847640 -0.001745650 0.004989126 6 6 -0.000408499 -0.000402025 0.000496344 7 1 -0.000001878 -0.000018386 -0.000047092 8 1 0.000138738 -0.000033375 -0.000123282 9 1 -0.000353086 0.000022250 0.000424751 10 6 0.000244550 -0.000256984 -0.000711653 11 6 0.000010254 0.000679245 -0.000770822 12 1 -0.000645381 -0.000207068 0.000631133 13 1 0.000142454 0.000038114 -0.000082753 14 1 0.000196510 0.000105828 -0.000305793 15 8 0.001075338 0.001530843 -0.000027880 16 8 0.004424229 0.001726079 -0.006889239 17 16 0.005376551 -0.000592354 -0.005520576 18 1 0.000144558 -0.000003602 -0.000223579 19 1 -0.000076553 0.000068225 -0.000009347 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889239 RMS 0.002001480 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= -0.0004004134 Current lowest Hessian eigenvalue = 0.0000626750 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 = 0.007780506 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 0.521703 -0.358905 1.756389 2 6 0 0.088018 0.826857 1.247196 3 6 0 -1.115797 0.907512 0.395574 4 6 0 -1.628144 -0.384622 -0.137042 5 6 0 -0.836547 -1.595454 0.179509 6 6 0 0.055242 -1.609145 1.203947 7 1 0 -1.368281 3.020364 0.589814 8 1 0 1.300555 -0.397714 2.520500 9 1 0 0.507241 1.774118 1.591668 10 6 0 -1.723753 2.085515 0.183519 11 6 0 -2.782764 -0.500209 -0.810590 12 1 0 -1.065896 -2.494432 -0.393925 13 1 0 0.518022 -2.530125 1.550270 14 1 0 -3.435255 0.331962 -1.031199 15 8 0 2.719775 0.507603 -0.351118 16 8 0 0.675013 -0.799189 -1.248202 17 16 0 1.381264 0.367252 -0.810156 18 1 0 -2.624366 2.196983 -0.401806 19 1 0 -3.155771 -1.441251 -1.189317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361393 0.000000 3 C 2.477304 1.476800 0.000000 4 C 2.864888 2.515752 1.488552 0.000000 5 C 2.420836 2.803991 2.527747 1.480860 0.000000 6 C 1.444257 2.436606 2.891084 2.476186 1.358289 7 H 4.043809 2.713749 2.136731 3.491386 4.664426 8 H 1.091779 2.142690 3.472417 3.954741 3.388513 9 H 2.139422 1.091655 2.194516 3.494061 3.892810 10 C 3.673034 2.449111 1.342486 2.492685 3.786382 11 C 4.186747 3.773192 2.493047 1.341706 2.442871 12 H 3.421228 3.880175 3.492710 2.198502 1.090683 13 H 2.180985 3.397953 3.977441 3.472209 2.141834 14 H 4.889321 4.224862 2.783311 2.139780 3.454567 15 O 3.166061 3.095589 3.927988 4.443681 4.165555 16 O 3.040546 3.035721 2.970156 2.590574 2.226479 17 S 2.802374 2.473139 2.825063 3.174103 3.122553 18 H 4.592180 3.457381 2.138769 2.779792 4.232825 19 H 4.834509 4.647912 3.491427 2.134805 2.697455 6 7 8 9 10 6 C 0.000000 7 H 4.882206 0.000000 8 H 2.179835 4.746945 0.000000 9 H 3.435273 2.464634 2.491772 0.000000 10 C 4.225709 1.079527 4.557888 2.656536 0.000000 11 C 3.652722 4.044295 5.270688 4.665569 2.965759 12 H 2.143334 5.610005 4.300022 4.963654 4.662846 13 H 1.087340 5.940415 2.469996 4.304455 5.310150 14 H 4.576827 3.758666 5.964469 4.950002 2.734909 15 O 3.741469 4.889941 3.328659 3.205275 4.745586 16 O 2.655782 4.705564 3.841302 3.836003 4.015647 17 S 3.117866 4.069265 3.418326 2.917524 3.685234 18 H 4.923958 1.799727 5.538712 3.736270 1.079877 19 H 4.008305 5.125079 5.891566 5.611607 4.046410 11 12 13 14 15 11 C 0.000000 12 H 2.664240 0.000000 13 H 4.537555 2.507980 0.000000 14 H 1.080241 3.742791 5.521225 0.000000 15 O 5.612908 4.831703 4.206041 6.194978 0.000000 16 O 3.498158 2.575733 3.294272 4.268594 2.587184 17 S 4.253424 3.788281 3.835569 4.821717 1.421980 18 H 2.732588 4.943508 6.002562 2.128844 5.605035 19 H 1.080801 2.471724 4.710387 1.802054 6.246812 16 17 18 19 16 O 0.000000 17 S 1.432222 0.000000 18 H 4.536445 4.422639 0.000000 19 H 3.884664 4.898891 3.760228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142675 0.9117434 0.8442358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2745468601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = 0.747005139203E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-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 0.000083802 0.000055504 0.000570588 2 6 -0.003158358 -0.000038206 0.004328354 3 6 -0.001069027 -0.000532771 0.001536893 4 6 -0.001429802 -0.000592977 0.001789227 5 6 -0.004510761 -0.001534742 0.004760434 6 6 -0.000395786 -0.000359286 0.000556995 7 1 0.000006203 -0.000016263 -0.000064765 8 1 0.000123673 -0.000028560 -0.000103378 9 1 -0.000360768 0.000008971 0.000431072 10 6 0.000256446 -0.000269271 -0.000759248 11 6 0.000014020 0.000694802 -0.000817482 12 1 -0.000629968 -0.000183687 0.000642068 13 1 0.000113441 0.000026585 -0.000063744 14 1 0.000201115 0.000104724 -0.000303399 15 8 0.001105777 0.001602207 0.000012995 16 8 0.004166070 0.001573038 -0.006739853 17 16 0.005403081 -0.000577045 -0.005516808 18 1 0.000150392 -0.000007053 -0.000228546 19 1 -0.000069550 0.000074029 -0.000031403 ------------------------------------------------------------------- Cartesian Forces: Max 0.006739853 RMS 0.001949828 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 = 0.006320776 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 0.522007 -0.358405 1.758447 2 6 0 0.077129 0.826408 1.262203 3 6 0 -1.119715 0.905509 0.401164 4 6 0 -1.633130 -0.386618 -0.130508 5 6 0 -0.851951 -1.600542 0.196144 6 6 0 0.053661 -1.610570 1.205757 7 1 0 -1.367783 3.019841 0.586711 8 1 0 1.306088 -0.399003 2.516999 9 1 0 0.492553 1.774354 1.609269 10 6 0 -1.722846 2.084652 0.180802 11 6 0 -2.782813 -0.497834 -0.813594 12 1 0 -1.091648 -2.502549 -0.368334 13 1 0 0.522844 -2.529930 1.548306 14 1 0 -3.427893 0.337355 -1.044111 15 8 0 2.722750 0.511912 -0.351032 16 8 0 0.685845 -0.794999 -1.265716 17 16 0 1.388331 0.366400 -0.817480 18 1 0 -2.618701 2.196785 -0.411744 19 1 0 -3.158472 -1.438255 -1.191191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359395 0.000000 3 C 2.476882 1.476510 0.000000 4 C 2.865930 2.517154 1.488578 0.000000 5 C 2.423108 2.808871 2.528640 1.480052 0.000000 6 C 1.446627 2.437744 2.890473 2.475666 1.356300 7 H 4.044355 2.712048 2.136905 3.491243 4.665465 8 H 1.091711 2.141608 3.473187 3.955812 3.389276 9 H 2.138173 1.091620 2.194042 3.495019 3.898017 10 C 3.673806 2.447961 1.342648 2.492416 3.786733 11 C 4.190068 3.773834 2.492169 1.341920 2.442083 12 H 3.424095 3.886727 3.493962 2.197027 1.090736 13 H 2.181669 3.397870 3.976955 3.472812 2.140599 14 H 4.892864 4.224149 2.781961 2.140090 3.453861 15 O 3.170272 3.114602 3.935131 4.453053 4.188120 16 O 3.059905 3.064290 2.988355 2.614024 2.269527 17 S 2.812696 2.501188 2.840075 3.188761 3.148834 18 H 4.593774 3.456520 2.138965 2.779283 4.232095 19 H 4.838632 4.649404 3.490753 2.134867 2.696494 6 7 8 9 10 6 C 0.000000 7 H 4.883075 0.000000 8 H 2.180785 4.750167 0.000000 9 H 3.437028 2.461242 2.491845 0.000000 10 C 4.226248 1.079542 4.560789 2.654203 0.000000 11 C 3.655345 4.041931 5.274631 4.664883 2.963375 12 H 2.141289 5.611163 4.301068 4.971167 4.662871 13 H 1.087518 5.941303 2.468337 4.304822 5.311078 14 H 4.580124 3.754912 5.969447 4.947251 2.731418 15 O 3.748674 4.888919 3.326004 3.226503 4.745490 16 O 2.678245 4.711887 3.853628 3.860632 4.023256 17 S 3.127818 4.075373 3.422186 2.945143 3.691663 18 H 4.924812 1.799758 5.542528 3.734012 1.079926 19 H 4.011590 5.122706 5.896017 5.611900 4.044040 11 12 13 14 15 11 C 0.000000 12 H 2.660297 0.000000 13 H 4.542615 2.506160 0.000000 14 H 1.080188 3.738953 5.527230 0.000000 15 O 5.616474 4.861780 4.207121 6.192030 0.000000 16 O 3.510600 2.623072 3.309875 4.272491 2.587208 17 S 4.259737 3.818755 3.838585 4.821640 1.421064 18 H 2.729357 4.941408 6.004409 2.124184 5.601213 19 H 1.080782 2.466086 4.716851 1.801946 6.252823 16 17 18 19 16 O 0.000000 17 S 1.429422 0.000000 18 H 4.538729 4.423939 0.000000 19 H 3.898476 4.906104 3.756648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5063032 0.9059292 0.8414005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8138680233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.392442995860E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.43D-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 0.000054143 -0.000011461 0.000563980 2 6 -0.002957419 -0.000133584 0.004011353 3 6 -0.001154507 -0.000522248 0.001627697 4 6 -0.001509987 -0.000559936 0.001843171 5 6 -0.004132305 -0.001328785 0.004458861 6 6 -0.000398687 -0.000321580 0.000597910 7 1 0.000014905 -0.000014022 -0.000078937 8 1 0.000108009 -0.000024485 -0.000086884 9 1 -0.000353479 -0.000003289 0.000419921 10 6 0.000265313 -0.000272961 -0.000769529 11 6 0.000026850 0.000677131 -0.000826486 12 1 -0.000594734 -0.000156265 0.000629370 13 1 0.000086582 0.000017411 -0.000047066 14 1 0.000198707 0.000098608 -0.000289814 15 8 0.001089320 0.001620038 0.000040953 16 8 0.003874210 0.001430940 -0.006443737 17 16 0.005291286 -0.000560809 -0.005376920 18 1 0.000150408 -0.000010413 -0.000223304 19 1 -0.000058617 0.000075711 -0.000050538 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443737 RMS 0.001861847 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 = 0.005505627 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 0.522202 -0.358212 1.760589 2 6 0 0.066394 0.825683 1.276790 3 6 0 -1.124082 0.903439 0.407326 4 6 0 -1.638610 -0.388603 -0.123470 5 6 0 -0.866859 -1.605150 0.212491 6 6 0 0.052021 -1.611906 1.207898 7 1 0 -1.366882 3.019395 0.582906 8 1 0 1.311170 -0.400199 2.513884 9 1 0 0.477539 1.774212 1.627232 10 6 0 -1.721864 2.083754 0.177945 11 6 0 -2.782819 -0.495441 -0.816758 12 1 0 -1.117366 -2.510328 -0.342255 13 1 0 0.526726 -2.529942 1.546862 14 1 0 -3.420345 0.342737 -1.057076 15 8 0 2.725813 0.516467 -0.350876 16 8 0 0.696465 -0.790991 -1.283335 17 16 0 1.395606 0.365549 -0.824967 18 1 0 -2.612829 2.196475 -0.421896 19 1 0 -3.160819 -1.435076 -1.193907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357730 0.000000 3 C 2.476557 1.476227 0.000000 4 C 2.867004 2.518384 1.488575 0.000000 5 C 2.425067 2.812942 2.529257 1.479343 0.000000 6 C 1.448546 2.438604 2.889825 2.475327 1.354703 7 H 4.045220 2.710743 2.137066 3.491024 4.666224 8 H 1.091644 2.140714 3.473832 3.956889 3.390004 9 H 2.137056 1.091585 2.193537 3.495828 3.902433 10 C 3.674750 2.447053 1.342796 2.492053 3.786850 11 C 4.193413 3.774431 2.491316 1.342117 2.441662 12 H 3.426622 3.892501 3.495099 2.195741 1.090800 13 H 2.182227 3.397803 3.976407 3.473330 2.139594 14 H 4.896349 4.223448 2.780590 2.140340 3.453455 15 O 3.174783 3.133276 3.942880 4.463076 4.210217 16 O 3.079471 3.092712 3.007294 2.638139 2.311782 17 S 2.823431 2.529014 2.855994 3.204265 3.174700 18 H 4.595442 3.455841 2.139140 2.778631 4.231219 19 H 4.842864 4.650837 3.490114 2.134962 2.696134 6 7 8 9 10 6 C 0.000000 7 H 4.883937 0.000000 8 H 2.181579 4.753342 0.000000 9 H 3.438415 2.458249 2.491818 0.000000 10 C 4.226744 1.079550 4.563543 2.652097 0.000000 11 C 3.658148 4.039555 5.278541 4.664155 2.960964 12 H 2.139533 5.612131 4.302087 4.977939 4.662790 13 H 1.087673 5.942231 2.467041 4.305186 5.311900 14 H 4.583454 3.751099 5.974190 4.944505 2.727866 15 O 3.756182 4.887407 3.323904 3.248010 4.745299 16 O 2.701010 4.717976 3.866452 3.885820 4.030857 17 S 3.138166 4.081219 3.426576 2.973291 3.698200 18 H 4.925588 1.799780 5.546106 3.731971 1.079970 19 H 4.015256 5.120311 5.900625 5.612130 4.041625 11 12 13 14 15 11 C 0.000000 12 H 2.656814 0.000000 13 H 4.547415 2.504433 0.000000 14 H 1.080154 3.735593 5.532824 0.000000 15 O 5.620145 4.891991 4.209275 6.189035 0.000000 16 O 3.522849 2.670531 3.326076 4.276056 2.587890 17 S 4.266217 3.849507 3.842446 4.821595 1.420207 18 H 2.726027 4.939306 6.005983 2.119406 5.597193 19 H 1.080759 2.461134 4.723191 1.801859 6.258726 16 17 18 19 16 O 0.000000 17 S 1.427054 0.000000 18 H 4.540755 4.425191 0.000000 19 H 3.911711 4.913184 3.752926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983653 0.9000360 0.8385122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3516480713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.146869628418E-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 0.000014417 -0.000060357 0.000546192 2 6 -0.002725384 -0.000202806 0.003663967 3 6 -0.001196485 -0.000495258 0.001656848 4 6 -0.001540179 -0.000519021 0.001840272 5 6 -0.003757435 -0.001144214 0.004130168 6 6 -0.000417660 -0.000290145 0.000624228 7 1 0.000023121 -0.000012244 -0.000088265 8 1 0.000092793 -0.000021206 -0.000073739 9 1 -0.000335976 -0.000013442 0.000397328 10 6 0.000270573 -0.000269853 -0.000747056 11 6 0.000043777 0.000633622 -0.000803530 12 1 -0.000549278 -0.000129051 0.000601175 13 1 0.000062760 0.000010423 -0.000032769 14 1 0.000191419 0.000089140 -0.000269605 15 8 0.001043694 0.001596210 0.000057948 16 8 0.003588372 0.001303222 -0.006075885 17 16 0.005091516 -0.000535652 -0.005152067 18 1 0.000146088 -0.000013096 -0.000210721 19 1 -0.000046134 0.000073729 -0.000064488 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075885 RMS 0.001755157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.005156583 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 0.522238 -0.358265 1.762802 2 6 0 0.055843 0.824721 1.290952 3 6 0 -1.128831 0.901333 0.413953 4 6 0 -1.644508 -0.390562 -0.116017 5 6 0 -0.881365 -1.609360 0.228597 6 6 0 0.050222 -1.613184 1.210351 7 1 0 -1.365563 3.019011 0.578522 8 1 0 1.315833 -0.401335 2.511063 9 1 0 0.462437 1.773725 1.645288 10 6 0 -1.720808 2.082833 0.175029 11 6 0 -2.782770 -0.493094 -0.820011 12 1 0 -1.142837 -2.517703 -0.315951 13 1 0 0.529731 -2.530135 1.545910 14 1 0 -3.412695 0.347987 -1.069945 15 8 0 2.728930 0.521225 -0.350668 16 8 0 0.706980 -0.787105 -1.301056 17 16 0 1.403061 0.364703 -0.832594 18 1 0 -2.606835 2.196069 -0.432059 19 1 0 -3.162757 -1.431829 -1.197332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356327 0.000000 3 C 2.476290 1.475957 0.000000 4 C 2.868065 2.519458 1.488551 0.000000 5 C 2.426752 2.816328 2.529659 1.478720 0.000000 6 C 1.450111 2.439243 2.889154 2.475109 1.353407 7 H 4.046271 2.709771 2.137214 3.490757 4.666766 8 H 1.091578 2.139968 3.474364 3.957940 3.390672 9 H 2.136064 1.091550 2.193032 3.496506 3.906159 10 C 3.675764 2.446348 1.342931 2.491628 3.786795 11 C 4.196687 3.774987 2.490503 1.342297 2.441510 12 H 3.428828 3.897534 3.496106 2.194624 1.090865 13 H 2.182685 3.397739 3.975818 3.473772 2.138769 14 H 4.899689 4.222780 2.779241 2.140542 3.453266 15 O 3.179583 3.151574 3.951133 4.473631 4.231922 16 O 3.099235 3.120972 3.026926 2.662904 2.353461 17 S 2.834539 2.556572 2.872687 3.220494 3.200258 18 H 4.597079 3.455317 2.139292 2.777879 4.230248 19 H 4.847074 4.652200 3.489518 2.135079 2.696209 6 7 8 9 10 6 C 0.000000 7 H 4.884760 0.000000 8 H 2.182247 4.756403 0.000000 9 H 3.439512 2.455669 2.491734 0.000000 10 C 4.227171 1.079553 4.566108 2.650240 0.000000 11 C 3.660986 4.037233 5.282332 4.663425 2.958591 12 H 2.138023 5.612921 4.303032 4.983946 4.662621 13 H 1.087809 5.943147 2.466022 4.305533 5.312600 14 H 4.586691 3.747341 5.978636 4.941849 2.724359 15 O 3.764034 4.885407 3.322268 3.269494 4.745013 16 O 2.724132 4.723851 3.879661 3.911342 4.038505 17 S 3.148941 4.086793 3.431394 3.001669 3.704839 18 H 4.926243 1.799795 5.549397 3.730171 1.080009 19 H 4.019088 5.117962 5.905243 5.612317 4.039237 11 12 13 14 15 11 C 0.000000 12 H 2.653771 0.000000 13 H 4.551899 2.502832 0.000000 14 H 1.080134 3.732685 5.537961 0.000000 15 O 5.623875 4.922079 4.212396 6.186027 0.000000 16 O 3.534997 2.717944 3.342871 4.279435 2.589063 17 S 4.272840 3.880307 3.847086 4.821631 1.419394 18 H 2.722693 4.937247 6.007280 2.114643 5.593042 19 H 1.080734 2.456834 4.729284 1.801788 6.264442 16 17 18 19 16 O 0.000000 17 S 1.425008 0.000000 18 H 4.542670 4.426465 0.000000 19 H 3.924448 4.920087 3.749178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904709 0.8940885 0.8355720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8891704051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\IRC.chk" B after Tr= -0.000205 -0.000031 0.000113 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) = -0.247426144801E-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 -0.000032718 -0.000094090 0.000522676 2 6 -0.002483093 -0.000248077 0.003311633 3 6 -0.001201389 -0.000457815 0.001635274 4 6 -0.001530203 -0.000474636 0.001793470 5 6 -0.003405803 -0.000985079 0.003798591 6 6 -0.000449733 -0.000264318 0.000641306 7 1 0.000030024 -0.000011183 -0.000092368 8 1 0.000078270 -0.000018659 -0.000063126 9 1 -0.000312157 -0.000021155 0.000367937 10 6 0.000270959 -0.000261667 -0.000697922 11 6 0.000059841 0.000572160 -0.000755117 12 1 -0.000500086 -0.000104242 0.000563963 13 1 0.000041777 0.000005179 -0.000020255 14 1 0.000180989 0.000077695 -0.000246093 15 8 0.000982193 0.001541170 0.000066798 16 8 0.003327228 0.001188535 -0.005682723 17 16 0.004839200 -0.000497887 -0.004878317 18 1 0.000138693 -0.000014804 -0.000193331 19 1 -0.000033991 0.000068873 -0.000072396 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682723 RMS 0.001640425 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 = 0.005107147 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 0.522062 -0.358518 1.765085 2 6 0 0.045504 0.823563 1.304678 3 6 0 -1.133893 0.899220 0.420933 4 6 0 -1.650751 -0.392485 -0.108236 5 6 0 -0.895553 -1.613242 0.244497 6 6 0 0.048171 -1.614428 1.213117 7 1 0 -1.363836 3.018664 0.573721 8 1 0 1.320076 -0.402437 2.508486 9 1 0 0.447445 1.772931 1.663216 10 6 0 -1.719690 2.081898 0.172137 11 6 0 -2.782670 -0.490854 -0.823275 12 1 0 -1.167937 -2.524650 -0.289608 13 1 0 0.531881 -2.530485 1.545461 14 1 0 -3.405018 0.353004 -1.082608 15 8 0 2.732083 0.526140 -0.350422 16 8 0 0.717498 -0.783304 -1.318898 17 16 0 1.410673 0.363878 -0.840345 18 1 0 -2.600795 2.195593 -0.442049 19 1 0 -3.164282 -1.428625 -1.201279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355137 0.000000 3 C 2.476052 1.475706 0.000000 4 C 2.869077 2.520393 1.488511 0.000000 5 C 2.428199 2.819147 2.529901 1.478172 0.000000 6 C 1.451396 2.439711 2.888470 2.474965 1.352347 7 H 4.047384 2.709060 2.137349 3.490462 4.667144 8 H 1.091514 2.139338 3.474789 3.958933 3.391270 9 H 2.135186 1.091515 2.192549 3.497070 3.909293 10 C 3.676760 2.445806 1.343050 2.491171 3.786620 11 C 4.199806 3.775506 2.489744 1.342459 2.441536 12 H 3.430741 3.901886 3.496986 2.193657 1.090929 13 H 2.183064 3.397672 3.975203 3.474139 2.138086 14 H 4.902813 4.222164 2.777949 2.140703 3.453223 15 O 3.184679 3.169467 3.959792 4.484614 4.253308 16 O 3.119228 3.149087 3.047220 2.688316 2.394772 17 S 2.846006 2.583819 2.890022 3.237342 3.225610 18 H 4.598604 3.454913 2.139421 2.777079 4.229234 19 H 4.851141 4.653482 3.488970 2.135206 2.696569 6 7 8 9 10 6 C 0.000000 7 H 4.885503 0.000000 8 H 2.182807 4.759269 0.000000 9 H 3.440379 2.453486 2.491624 0.000000 10 C 4.227505 1.079552 4.568438 2.648633 0.000000 11 C 3.663737 4.035022 5.285923 4.662725 2.956319 12 H 2.136727 5.613559 4.303874 4.989207 4.662395 13 H 1.087928 5.943995 2.465209 4.305854 5.313159 14 H 4.589734 3.743741 5.982740 4.939354 2.720991 15 O 3.772277 4.882957 3.321050 3.290713 4.744653 16 O 2.747702 4.729579 3.893203 3.937038 4.046289 17 S 3.160192 4.092110 3.436585 3.030025 3.711587 18 H 4.926749 1.799806 5.552356 3.728613 1.080045 19 H 4.022895 5.115722 5.909729 5.612474 4.036940 11 12 13 14 15 11 C 0.000000 12 H 2.651130 0.000000 13 H 4.556013 2.501378 0.000000 14 H 1.080124 3.730185 5.542602 0.000000 15 O 5.627643 4.951886 4.216422 6.183049 0.000000 16 O 3.547160 2.765246 3.360305 4.282776 2.590587 17 S 4.279601 3.911027 3.852491 4.821793 1.418619 18 H 2.719451 4.935283 6.008300 2.110030 5.588834 19 H 1.080708 2.453122 4.735008 1.801732 6.269943 16 17 18 19 16 O 0.000000 17 S 1.423211 0.000000 18 H 4.544641 4.427832 0.000000 19 H 3.936812 4.926820 3.745518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826282 0.8881022 0.8325753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4269124005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.340678120313E-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084297 -0.000116328 0.000497909 2 6 -0.002242683 -0.000273663 0.002967941 3 6 -0.001176659 -0.000414987 0.001574595 4 6 -0.001489557 -0.000429662 0.001714381 5 6 -0.003083881 -0.000849870 0.003476372 6 6 -0.000490705 -0.000243122 0.000653623 7 1 0.000035113 -0.000010825 -0.000091620 8 1 0.000064457 -0.000016718 -0.000054125 9 1 -0.000284877 -0.000026495 0.000334995 10 6 0.000265126 -0.000249936 -0.000628825 11 6 0.000071115 0.000500258 -0.000687817 12 1 -0.000451053 -0.000082639 0.000522320 13 1 0.000023174 0.000001197 -0.000008857 14 1 0.000168666 0.000065367 -0.000221429 15 8 0.000913809 0.001463845 0.000070188 16 8 0.003097567 0.001084859 -0.005291198 17 16 0.004558997 -0.000447819 -0.004580788 18 1 0.000129156 -0.000015509 -0.000173151 19 1 -0.000023467 0.000062047 -0.000074515 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291198 RMS 0.001524164 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 = 0.005225093 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 0.521621 -0.358936 1.767444 2 6 0 0.035403 0.822246 1.317950 3 6 0 -1.139199 0.897123 0.428160 4 6 0 -1.657272 -0.394365 -0.100212 5 6 0 -0.909492 -1.616853 0.260213 6 6 0 0.045778 -1.615659 1.216213 7 1 0 -1.361742 3.018326 0.568686 8 1 0 1.323874 -0.403527 2.506137 9 1 0 0.432729 1.771868 1.680825 10 6 0 -1.718530 2.080956 0.169355 11 6 0 -2.782535 -0.488774 -0.826474 12 1 0 -1.192593 -2.531170 -0.263363 13 1 0 0.533158 -2.530978 1.545557 14 1 0 -3.397383 0.357706 -1.094981 15 8 0 2.735262 0.531169 -0.350146 16 8 0 0.728129 -0.779562 -1.336896 17 16 0 1.418425 0.363095 -0.848209 18 1 0 -2.594790 2.195079 -0.451701 19 1 0 -3.165431 -1.425565 -1.205536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354121 0.000000 3 C 2.475820 1.475473 0.000000 4 C 2.870012 2.521204 1.488461 0.000000 5 C 2.429441 2.821495 2.530029 1.477687 0.000000 6 C 1.452458 2.440048 2.887779 2.474856 1.351472 7 H 4.048453 2.708538 2.137469 3.490160 4.667394 8 H 1.091451 2.138800 3.475112 3.959845 3.391793 9 H 2.134415 1.091480 2.192100 3.497536 3.911921 10 C 3.677667 2.445383 1.343155 2.490709 3.786369 11 C 4.202703 3.775989 2.489050 1.342604 2.441668 12 H 3.432391 3.905626 3.497748 2.192825 1.090987 13 H 2.183377 3.397598 3.974573 3.474429 2.137515 14 H 4.905674 4.221617 2.776747 2.140832 3.453265 15 O 3.190091 3.186928 3.968769 4.495935 4.274432 16 O 3.139507 3.177084 3.068160 2.714388 2.435902 17 S 2.857837 2.610711 2.907876 3.254712 3.250844 18 H 4.599958 3.454598 2.139530 2.776275 4.228224 19 H 4.854962 4.654672 3.488475 2.135336 2.697086 6 7 8 9 10 6 C 0.000000 7 H 4.886125 0.000000 8 H 2.183277 4.761861 0.000000 9 H 3.441065 2.451660 2.491510 0.000000 10 C 4.227724 1.079549 4.570495 2.647261 0.000000 11 C 3.666305 4.032973 5.289249 4.662077 2.954199 12 H 2.135619 5.614073 4.304602 4.993763 4.662141 13 H 1.088033 5.944720 2.464548 4.306143 5.313564 14 H 4.592509 3.740390 5.986467 4.937074 2.717845 15 O 3.780962 4.880127 3.320244 3.311470 4.744257 16 O 2.771828 4.735267 3.907073 3.962789 4.054318 17 S 3.171981 4.097215 3.442134 3.058145 3.718463 18 H 4.927094 1.799815 5.554951 3.727283 1.080077 19 H 4.026520 5.113641 5.913961 5.612611 4.034790 11 12 13 14 15 11 C 0.000000 12 H 2.648847 0.000000 13 H 4.559709 2.500082 0.000000 14 H 1.080122 3.728041 5.546719 0.000000 15 O 5.631452 4.981314 4.221339 6.180146 0.000000 16 O 3.559474 2.812433 3.378463 4.286228 2.592349 17 S 4.286515 3.941602 3.858688 4.822129 1.417877 18 H 2.716389 4.933462 6.009052 2.105683 5.584654 19 H 1.080682 2.449927 4.740254 1.801688 6.275243 16 17 18 19 16 O 0.000000 17 S 1.421614 0.000000 18 H 4.546850 4.429365 0.000000 19 H 3.948973 4.933429 3.742053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748408 0.8820843 0.8295138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9648102858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.426699911537E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137447 -0.000130532 0.000475194 2 6 -0.002010944 -0.000284096 0.002639934 3 6 -0.001129575 -0.000370697 0.001485830 4 6 -0.001426619 -0.000385932 0.001613038 5 6 -0.002791877 -0.000735117 0.003169241 6 6 -0.000536310 -0.000225720 0.000664409 7 1 0.000038169 -0.000010999 -0.000086877 8 1 0.000051369 -0.000015273 -0.000046000 9 1 -0.000256088 -0.000029711 0.000300646 10 6 0.000252068 -0.000235944 -0.000546410 11 6 0.000075098 0.000424443 -0.000607822 12 1 -0.000404271 -0.000064321 0.000479194 13 1 0.000006578 -0.000001924 0.000001899 14 1 0.000155290 0.000053014 -0.000196860 15 8 0.000844160 0.001371725 0.000070313 16 8 0.002899547 0.000990568 -0.004915603 17 16 0.004267966 -0.000388229 -0.004276653 18 1 0.000118136 -0.000015358 -0.000151689 19 1 -0.000015249 0.000054104 -0.000071785 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915603 RMS 0.001410370 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 = 0.005419569 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 0.520865 -0.359492 1.769901 2 6 0 0.025567 0.820802 1.330739 3 6 0 -1.144682 0.895059 0.435530 4 6 0 -1.664008 -0.396194 -0.092027 5 6 0 -0.923232 -1.620237 0.275757 6 6 0 0.042964 -1.616892 1.219669 7 1 0 -1.359344 3.017966 0.563602 8 1 0 1.327185 -0.404622 2.504030 9 1 0 0.418432 1.770575 1.697940 10 6 0 -1.717360 2.080011 0.166765 11 6 0 -2.782395 -0.486894 -0.829530 12 1 0 -1.216762 -2.537272 -0.237323 13 1 0 0.533521 -2.531608 1.546268 14 1 0 -3.389857 0.362032 -1.106984 15 8 0 2.738461 0.536272 -0.349846 16 8 0 0.738977 -0.775862 -1.355093 17 16 0 1.426305 0.362375 -0.856181 18 1 0 -2.588903 2.194553 -0.460864 19 1 0 -3.166277 -1.422730 -1.209884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353247 0.000000 3 C 2.475579 1.475261 0.000000 4 C 2.870852 2.521905 1.488405 0.000000 5 C 2.430506 2.823451 2.530076 1.477259 0.000000 6 C 1.453340 2.440285 2.887087 2.474753 1.350746 7 H 4.049391 2.708138 2.137573 3.489866 4.667545 8 H 1.091391 2.138337 3.475340 3.960658 3.392241 9 H 2.133743 1.091444 2.191697 3.497918 3.914113 10 C 3.678434 2.445044 1.343245 2.490264 3.786074 11 C 4.205330 3.776437 2.488429 1.342731 2.441846 12 H 3.433805 3.908818 3.498403 2.192111 1.091038 13 H 2.183635 3.397517 3.973934 3.474642 2.137036 14 H 4.908240 4.221147 2.775659 2.140935 3.453347 15 O 3.195849 3.203922 3.977982 4.507515 4.295336 16 O 3.160146 3.204993 3.089737 2.741134 2.477011 17 S 2.870056 2.637203 2.926132 3.272521 3.276029 18 H 4.601100 3.454343 2.139622 2.775508 4.227256 19 H 4.858458 4.655757 3.488034 2.135461 2.697664 6 7 8 9 10 6 C 0.000000 7 H 4.886594 0.000000 8 H 2.183668 4.764116 0.000000 9 H 3.441606 2.450142 2.491404 0.000000 10 C 4.227818 1.079544 4.572249 2.646102 0.000000 11 C 3.668619 4.031121 5.292262 4.661499 2.952271 12 H 2.134674 5.614488 4.305215 4.997664 4.661887 13 H 1.088126 5.945280 2.463997 4.306395 5.313806 14 H 4.594967 3.737356 5.989797 4.935045 2.714983 15 O 3.790145 4.877007 3.319878 3.331586 4.743876 16 O 2.796635 4.741041 3.921305 3.988496 4.062715 17 S 3.184381 4.102169 3.448061 3.085834 3.725497 18 H 4.927274 1.799821 5.557162 3.726159 1.080104 19 H 4.029846 5.111756 5.917846 5.612734 4.032830 11 12 13 14 15 11 C 0.000000 12 H 2.646878 0.000000 13 H 4.562956 2.498944 0.000000 14 H 1.080124 3.726207 5.550298 0.000000 15 O 5.635319 5.010301 4.227162 6.177370 0.000000 16 O 3.572083 2.859526 3.397463 4.289946 2.594254 17 S 4.293615 3.971994 3.865742 4.822689 1.417169 18 H 2.713579 4.931826 6.009552 2.101697 5.580594 19 H 1.080659 2.447180 4.744944 1.801653 6.280389 16 17 18 19 16 O 0.000000 17 S 1.420182 0.000000 18 H 4.549483 4.431145 0.000000 19 H 3.961128 4.939992 3.738867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4671108 0.8760364 0.8263762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5024806775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.505752895492E-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=7.39D-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 -0.000189628 -0.000139537 0.000456586 2 6 -0.001791515 -0.000283368 0.002331218 3 6 -0.001066671 -0.000327739 0.001378718 4 6 -0.001348394 -0.000344561 0.001497864 5 6 -0.002527415 -0.000637147 0.002879432 6 6 -0.000582705 -0.000211464 0.000675550 7 1 0.000039203 -0.000011472 -0.000079200 8 1 0.000039071 -0.000014241 -0.000038276 9 1 -0.000227075 -0.000031100 0.000266282 10 6 0.000231390 -0.000220712 -0.000456748 11 6 0.000070748 0.000349896 -0.000520598 12 1 -0.000360714 -0.000049058 0.000436335 13 1 -0.000008241 -0.000004479 0.000012257 14 1 0.000141390 0.000041292 -0.000173096 15 8 0.000776498 0.001270981 0.000068818 16 8 0.002729801 0.000904563 -0.004562256 17 16 0.003977732 -0.000323054 -0.003977381 18 1 0.000106080 -0.000014591 -0.000130058 19 1 -0.000009556 0.000045791 -0.000065449 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562256 RMS 0.001301467 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 = 0.005629941 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 = 3.63823 # 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 0.519749 -0.360172 1.772484 2 6 0 0.016029 0.819258 1.343009 3 6 0 -1.150281 0.893042 0.442951 4 6 0 -1.670902 -0.397969 -0.083756 5 6 0 -0.936807 -1.623425 0.291127 6 6 0 0.039658 -1.618144 1.223525 7 1 0 -1.356727 3.017561 0.558643 8 1 0 1.329957 -0.405739 2.502205 9 1 0 0.404691 1.769091 1.714397 10 6 0 -1.716224 2.079066 0.164443 11 6 0 -2.782290 -0.485242 -0.832370 12 1 0 -1.240408 -2.542969 -0.211586 13 1 0 0.532914 -2.532376 1.547682 14 1 0 -3.382512 0.365944 -1.118543 15 8 0 2.741680 0.541409 -0.349523 16 8 0 0.750136 -0.772195 -1.373526 17 16 0 1.434308 0.361739 -0.864257 18 1 0 -2.583227 2.194037 -0.469404 19 1 0 -3.166916 -1.420180 -1.214120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352493 0.000000 3 C 2.475319 1.475069 0.000000 4 C 2.871586 2.522506 1.488347 0.000000 5 C 2.431416 2.825077 2.530066 1.476880 0.000000 6 C 1.454076 2.440443 2.886400 2.474636 1.350140 7 H 4.050142 2.707808 2.137658 3.489588 4.667617 8 H 1.091332 2.137934 3.475477 3.961365 3.392616 9 H 2.133161 1.091407 2.191341 3.498227 3.915927 10 C 3.679029 2.444756 1.343321 2.489851 3.785761 11 C 4.207656 3.776849 2.487884 1.342842 2.442031 12 H 3.435010 3.911518 3.498960 2.191505 1.091080 13 H 2.183845 3.397427 3.973294 3.474778 2.136633 14 H 4.910491 4.220760 2.774699 2.141018 3.453438 15 O 3.201990 3.220410 3.987358 4.519286 4.316041 16 O 3.181229 3.232832 3.111943 2.768569 2.518221 17 S 2.882703 2.663244 2.944686 3.290694 3.301209 18 H 4.602011 3.454126 2.139699 2.774807 4.226360 19 H 4.861576 4.656730 3.487650 2.135579 2.698233 6 7 8 9 10 6 C 0.000000 7 H 4.886892 0.000000 8 H 2.183991 4.765993 0.000000 9 H 3.442029 2.448884 2.491314 0.000000 10 C 4.227782 1.079539 4.573686 2.645132 0.000000 11 C 3.670635 4.029489 5.294931 4.660997 2.950562 12 H 2.133873 5.614827 4.305716 5.000963 4.661653 13 H 1.088209 5.945648 2.463529 4.306606 5.313884 14 H 4.597079 3.734680 5.992719 4.933283 2.712445 15 O 3.799879 4.873708 3.320000 3.350893 4.743570 16 O 2.822248 4.747041 3.935959 4.014067 4.071605 17 S 3.197472 4.107056 3.454414 3.112910 3.732732 18 H 4.927297 1.799827 5.558984 3.725214 1.080127 19 H 4.032793 5.110090 5.921320 5.612846 4.031088 11 12 13 14 15 11 C 0.000000 12 H 2.645187 0.000000 13 H 4.565740 2.497960 0.000000 14 H 1.080129 3.724642 5.553339 0.000000 15 O 5.639274 5.038794 4.233933 6.174781 0.000000 16 O 3.585140 2.906546 3.417437 4.294084 2.596226 17 S 4.300941 4.002177 3.873740 4.823529 1.416494 18 H 2.711071 4.930401 6.009820 2.098133 5.576754 19 H 1.080638 2.444824 4.749028 1.801625 6.285449 16 17 18 19 16 O 0.000000 17 S 1.418892 0.000000 18 H 4.552722 4.433262 0.000000 19 H 3.973486 4.946605 3.736021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594411 0.8699565 0.8231497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0394056723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.578209312010E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238756 -0.000145448 0.000442983 2 6 -0.001586246 -0.000274705 0.002043676 3 6 -0.000993525 -0.000287901 0.001261427 4 6 -0.001260495 -0.000306189 0.001375732 5 6 -0.002287425 -0.000552768 0.002607397 6 6 -0.000626615 -0.000199814 0.000687702 7 1 0.000038384 -0.000012027 -0.000069671 8 1 0.000027671 -0.000013559 -0.000030699 9 1 -0.000198689 -0.000030963 0.000232829 10 6 0.000203388 -0.000204990 -0.000365050 11 6 0.000058249 0.000280381 -0.000430812 12 1 -0.000320729 -0.000036528 0.000394709 13 1 -0.000021383 -0.000006648 0.000022262 14 1 0.000127310 0.000030665 -0.000150514 15 8 0.000712488 0.001166576 0.000066833 16 8 0.002583265 0.000826055 -0.004232624 17 16 0.003696034 -0.000256369 -0.003690356 18 1 0.000093337 -0.000013452 -0.000109049 19 1 -0.000006264 0.000037683 -0.000056774 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232624 RMS 0.001198854 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 = 0.005814016 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 = 3.94145 # 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 0.518233 -0.360963 1.775229 2 6 0 0.006823 0.817640 1.354721 3 6 0 -1.155939 0.891082 0.450339 4 6 0 -1.677902 -0.399685 -0.075471 5 6 0 -0.950231 -1.626440 0.306304 6 6 0 0.035799 -1.619428 1.227827 7 1 0 -1.353988 3.017090 0.553961 8 1 0 1.332136 -0.406896 2.500718 9 1 0 0.391632 1.767455 1.730034 10 6 0 -1.715174 2.078121 0.162457 11 6 0 -2.782269 -0.483834 -0.834926 12 1 0 -1.263494 -2.548274 -0.186252 13 1 0 0.531276 -2.533284 1.549895 14 1 0 -3.375423 0.369420 -1.129577 15 8 0 2.744921 0.546547 -0.349175 16 8 0 0.761687 -0.768556 -1.392227 17 16 0 1.442428 0.361207 -0.872440 18 1 0 -2.577865 2.193541 -0.477197 19 1 0 -3.167457 -1.417951 -1.218061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351840 0.000000 3 C 2.475037 1.474896 0.000000 4 C 2.872212 2.523019 1.488287 0.000000 5 C 2.432192 2.826421 2.530016 1.476545 0.000000 6 C 1.454690 2.440541 2.885721 2.474496 1.349633 7 H 4.050673 2.707509 2.137726 3.489334 4.667625 8 H 1.091276 2.137581 3.475532 3.961961 3.392925 9 H 2.132659 1.091369 2.191033 3.498473 3.917413 10 C 3.679439 2.444500 1.343384 2.489481 3.785446 11 C 4.209670 3.777224 2.487417 1.342937 2.442195 12 H 3.436028 3.913781 3.499427 2.190992 1.091112 13 H 2.184016 3.397328 3.972657 3.474842 2.136293 14 H 4.912424 4.220453 2.773873 2.141083 3.453515 15 O 3.208552 3.236345 3.996828 4.531184 4.336550 16 O 3.202839 3.260606 3.134763 2.796697 2.559616 17 S 2.895828 2.688779 2.963448 3.309166 3.326409 18 H 4.602688 3.453931 2.139765 2.774191 4.225556 19 H 4.864291 4.657588 3.487319 2.135686 2.698750 6 7 8 9 10 6 C 0.000000 7 H 4.887013 0.000000 8 H 2.184256 4.767474 0.000000 9 H 3.442354 2.447841 2.491245 0.000000 10 C 4.227621 1.079534 4.574809 2.644322 0.000000 11 C 3.672333 4.028084 5.297242 4.660575 2.949080 12 H 2.133199 5.615103 4.306113 5.003710 4.661453 13 H 1.088283 5.945819 2.463122 4.306775 5.313810 14 H 4.598837 3.732379 5.995233 4.931792 2.710247 15 O 3.810212 4.870348 3.320678 3.369228 4.743409 16 O 2.848785 4.753403 3.951105 4.039406 4.081109 17 S 3.211330 4.111967 3.461263 3.139200 3.740221 18 H 4.927177 1.799831 5.560428 3.724423 1.080145 19 H 4.035321 5.108652 5.924348 5.612949 4.029575 11 12 13 14 15 11 C 0.000000 12 H 2.643742 0.000000 13 H 4.568062 2.497124 0.000000 14 H 1.080135 3.723311 5.555857 0.000000 15 O 5.643355 5.066739 4.241704 6.172439 0.000000 16 O 3.598788 2.953495 3.438522 4.298797 2.598204 17 S 4.308545 4.032115 3.882781 4.824715 1.415854 18 H 2.708890 4.929202 6.009886 2.095022 5.573242 19 H 1.080619 2.442813 4.752491 1.801603 6.290503 16 17 18 19 16 O 0.000000 17 S 1.417727 0.000000 18 H 4.556743 4.435811 0.000000 19 H 3.986255 4.953373 3.733547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518363 0.8638413 0.8198209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5750854877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.644503114461E-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=4.84D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283193 -0.000149620 0.000434313 2 6 -0.001396081 -0.000260623 0.001778381 3 6 -0.000914702 -0.000252146 0.001140514 4 6 -0.001167340 -0.000271079 0.001252003 5 6 -0.002068925 -0.000479477 0.002352821 6 6 -0.000665388 -0.000190276 0.000700485 7 1 0.000035988 -0.000012489 -0.000059240 8 1 0.000017274 -0.000013171 -0.000023200 9 1 -0.000171515 -0.000029609 0.000200935 10 6 0.000169029 -0.000189275 -0.000275515 11 6 0.000038700 0.000218294 -0.000342290 12 1 -0.000284348 -0.000026439 0.000354826 13 1 -0.000032876 -0.000008526 0.000031800 14 1 0.000113290 0.000021425 -0.000129335 15 8 0.000652766 0.001062364 0.000065036 16 8 0.002454329 0.000754384 -0.003925373 17 16 0.003427816 -0.000191783 -0.003420056 18 1 0.000080216 -0.000012149 -0.000089230 19 1 -0.000005042 0.000030194 -0.000046875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925373 RMS 0.001103230 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 = 0.005941507 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 0.516283 -0.361862 1.778177 2 6 0 -0.002013 0.815966 1.365829 3 6 0 -1.161605 0.889185 0.457619 4 6 0 -1.684960 -0.401339 -0.067235 5 6 0 -0.963501 -1.629295 0.321260 6 6 0 0.031341 -1.620756 1.232618 7 1 0 -1.351238 3.016541 0.549685 8 1 0 1.333670 -0.408108 2.499637 9 1 0 0.379372 1.765704 1.744703 10 6 0 -1.714270 2.077173 0.160865 11 6 0 -2.782381 -0.482671 -0.837136 12 1 0 -1.285974 -2.553198 -0.161431 13 1 0 0.528551 -2.534341 1.553002 14 1 0 -3.368668 0.372458 -1.140001 15 8 0 2.748183 0.551653 -0.348799 16 8 0 0.773696 -0.764943 -1.411208 17 16 0 1.450663 0.360793 -0.880732 18 1 0 -2.572923 2.193068 -0.484137 19 1 0 -3.168015 -1.416059 -1.221555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351274 0.000000 3 C 2.474733 1.474741 0.000000 4 C 2.872730 2.523453 1.488228 0.000000 5 C 2.432850 2.827523 2.529937 1.476249 0.000000 6 C 1.455204 2.440589 2.885056 2.474326 1.349206 7 H 4.050980 2.707219 2.137775 3.489106 4.667581 8 H 1.091221 2.137270 3.475515 3.962450 3.393173 9 H 2.132229 1.091330 2.190772 3.498665 3.918612 10 C 3.679669 2.444260 1.343435 2.489158 3.785140 11 C 4.211371 3.777560 2.487025 1.343017 2.442325 12 H 3.436882 3.915653 3.499812 2.190562 1.091134 13 H 2.184152 3.397218 3.972030 3.474839 2.136005 14 H 4.914045 4.220219 2.773179 2.141135 3.453567 15 O 3.215573 3.251674 4.006329 4.543151 4.356846 16 O 3.225045 3.288303 3.158171 2.825502 2.601231 17 S 2.909484 2.713760 2.982336 3.327875 3.351630 18 H 4.603144 3.453747 2.139821 2.773668 4.224851 19 H 4.866598 4.658332 3.487041 2.135782 2.699190 6 7 8 9 10 6 C 0.000000 7 H 4.886967 0.000000 8 H 2.184471 4.768570 0.000000 9 H 3.442596 2.446972 2.491198 0.000000 10 C 4.227351 1.079530 4.575632 2.643651 0.000000 11 C 3.673710 4.026900 5.299197 4.660232 2.947824 12 H 2.132636 5.615330 4.306417 5.005959 4.661292 13 H 1.088348 5.945801 2.462763 4.306900 5.313601 14 H 4.600248 3.730447 5.997351 4.930563 2.708382 15 O 3.821187 4.867052 3.321983 3.386433 4.743464 16 O 2.876338 4.760260 3.966814 4.064411 4.091334 17 S 3.226029 4.117007 3.468687 3.164546 3.748025 18 H 4.926936 1.799835 5.561519 3.723763 1.080159 19 H 4.037418 5.107437 5.926922 5.613043 4.028291 11 12 13 14 15 11 C 0.000000 12 H 2.642516 0.000000 13 H 4.569943 2.496425 0.000000 14 H 1.080142 3.722187 5.557883 0.000000 15 O 5.647604 5.094077 4.250526 6.170411 0.000000 16 O 3.613159 3.000340 3.460839 4.304232 2.600141 17 S 4.316479 4.061763 3.892962 4.826314 1.415252 18 H 2.707040 4.928227 6.009782 2.092364 5.570164 19 H 1.080604 2.441112 4.755347 1.801585 6.295632 16 17 18 19 16 O 0.000000 17 S 1.416676 0.000000 18 H 4.561705 4.438892 0.000000 19 H 3.999626 4.960398 3.731450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4443039 0.8576882 0.8163770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1091555185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.705096478794E-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=1.38D-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 -0.000321763 -0.000152810 0.000429770 2 6 -0.001221522 -0.000243078 0.001536021 3 6 -0.000833862 -0.000220824 0.001020997 4 6 -0.001072318 -0.000239284 0.001130666 5 6 -0.001869381 -0.000415433 0.002115183 6 6 -0.000696962 -0.000182316 0.000712759 7 1 0.000032351 -0.000012742 -0.000048661 8 1 0.000007976 -0.000013020 -0.000015824 9 1 -0.000145995 -0.000027350 0.000171085 10 6 0.000129850 -0.000173856 -0.000191314 11 6 0.000013774 0.000164859 -0.000258056 12 1 -0.000251451 -0.000018466 0.000316980 13 1 -0.000042706 -0.000010130 0.000040669 14 1 0.000099522 0.000013711 -0.000109705 15 8 0.000597349 0.000961203 0.000063733 16 8 0.002337555 0.000688881 -0.003637756 17 16 0.003175993 -0.000132094 -0.003168908 18 1 0.000067036 -0.000010829 -0.000070987 19 1 -0.000005446 0.000023579 -0.000036653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637756 RMS 0.001014802 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 = 0.005994720 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 = 4.54787 # 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 0.513875 -0.362867 1.781369 2 6 0 -0.010446 0.814255 1.376297 3 6 0 -1.167232 0.887355 0.464729 4 6 0 -1.692030 -0.402928 -0.059109 5 6 0 -0.976603 -1.632002 0.335954 6 6 0 0.026252 -1.622141 1.237936 7 1 0 -1.348589 3.015909 0.545915 8 1 0 1.334512 -0.409390 2.499030 9 1 0 0.368015 1.763876 1.758271 10 6 0 -1.713573 2.076221 0.159711 11 6 0 -2.782677 -0.481748 -0.838948 12 1 0 -1.307796 -2.557748 -0.137237 13 1 0 0.524700 -2.535553 1.557087 14 1 0 -3.362326 0.375072 -1.149732 15 8 0 2.751466 0.556702 -0.348388 16 8 0 0.786205 -0.761360 -1.430465 17 16 0 1.459014 0.360505 -0.889141 18 1 0 -2.568508 2.192613 -0.490138 19 1 0 -3.168700 -1.414501 -1.224481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350782 0.000000 3 C 2.474413 1.474603 0.000000 4 C 2.873149 2.523817 1.488170 0.000000 5 C 2.433404 2.828418 2.529838 1.475985 0.000000 6 C 1.455633 2.440598 2.884410 2.474126 1.348846 7 H 4.051079 2.706925 2.137808 3.488904 4.667497 8 H 1.091168 2.136995 3.475436 3.962837 3.393366 9 H 2.131863 1.091291 2.190553 3.498813 3.919562 10 C 3.679735 2.444029 1.343475 2.488880 3.784851 11 C 4.212773 3.777857 2.486701 1.343084 2.442413 12 H 3.437592 3.917181 3.500122 2.190203 1.091148 13 H 2.184258 3.397099 3.971420 3.474776 2.135763 14 H 4.915368 4.220048 2.772607 2.141175 3.453589 15 O 3.223086 3.266348 4.015805 4.555132 4.376899 16 O 3.247897 3.315890 3.182128 2.854950 2.643056 17 S 2.923727 2.738140 3.001285 3.346769 3.376859 18 H 4.603402 3.453568 2.139870 2.773235 4.224247 19 H 4.868514 4.658967 3.486810 2.135866 2.699546 6 7 8 9 10 6 C 0.000000 7 H 4.886777 0.000000 8 H 2.184644 4.769315 0.000000 9 H 3.442769 2.446247 2.491169 0.000000 10 C 4.226989 1.079528 4.576188 2.643097 0.000000 11 C 3.674783 4.025923 5.300810 4.659961 2.946779 12 H 2.132169 5.615515 4.306639 5.007766 4.661169 13 H 1.088407 5.945621 2.462442 4.306984 5.313283 14 H 4.601334 3.728856 5.999094 4.929574 2.706831 15 O 3.832828 4.863941 3.323986 3.402369 4.743804 16 O 2.904968 4.767722 3.983146 4.088976 4.102366 17 S 3.241628 4.122280 3.476772 3.188811 3.756205 18 H 4.926598 1.799839 5.562294 3.723214 1.080169 19 H 4.039100 5.106431 5.929056 5.613131 4.027222 11 12 13 14 15 11 C 0.000000 12 H 2.641486 0.000000 13 H 4.571416 2.495850 0.000000 14 H 1.080148 3.721246 5.559458 0.000000 15 O 5.652059 5.120741 4.260441 6.168759 0.000000 16 O 3.628360 3.047014 3.484481 4.310522 2.602004 17 S 4.324796 4.091064 3.904373 4.828399 1.414687 18 H 2.705503 4.927460 6.009544 2.090135 5.567622 19 H 1.080591 2.439688 4.757634 1.801569 6.300916 16 17 18 19 16 O 0.000000 17 S 1.415727 0.000000 18 H 4.567742 4.442607 0.000000 19 H 4.013764 4.967780 3.729713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368540 0.8514964 0.8128065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6414671383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.760455830499E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-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 -0.000353714 -0.000155246 0.000428102 2 6 -0.001062858 -0.000223624 0.001317070 3 6 -0.000753872 -0.000193836 0.000906521 4 6 -0.000978029 -0.000210695 0.001014556 5 6 -0.001686745 -0.000359271 0.001894042 6 6 -0.000719874 -0.000175383 0.000722933 7 1 0.000027837 -0.000012733 -0.000038489 8 1 -0.000000164 -0.000013034 -0.000008694 9 1 -0.000122479 -0.000024515 0.000143647 10 6 0.000087777 -0.000158884 -0.000114644 11 6 -0.000014565 0.000120376 -0.000180403 12 1 -0.000221859 -0.000012360 0.000281351 13 1 -0.000050853 -0.000011431 0.000048610 14 1 0.000086176 0.000007540 -0.000091741 15 8 0.000545928 0.000865075 0.000062953 16 8 0.002228152 0.000628798 -0.003366574 17 16 0.002942001 -0.000079157 -0.002937899 18 1 0.000054141 -0.000009576 -0.000054564 19 1 -0.000007000 0.000017955 -0.000026778 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366574 RMS 0.000933433 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 = 0.005963094 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 0.510994 -0.363975 1.784842 2 6 0 -0.018447 0.812524 1.386095 3 6 0 -1.172783 0.885595 0.471621 4 6 0 -1.699071 -0.404452 -0.051142 5 6 0 -0.989513 -1.634566 0.350338 6 6 0 0.020517 -1.623589 1.243808 7 1 0 -1.346150 3.015193 0.542726 8 1 0 1.334629 -0.410756 2.498964 9 1 0 0.357643 1.762007 1.770633 10 6 0 -1.713142 2.075262 0.159029 11 6 0 -2.783206 -0.481048 -0.840323 12 1 0 -1.328906 -2.561935 -0.113789 13 1 0 0.519704 -2.536923 1.562208 14 1 0 -3.356472 0.377286 -1.158693 15 8 0 2.754769 0.561671 -0.347936 16 8 0 0.799235 -0.757810 -1.449967 17 16 0 1.467483 0.360350 -0.897675 18 1 0 -2.564718 2.192165 -0.495134 19 1 0 -3.169612 -1.413258 -1.226753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350354 0.000000 3 C 2.474081 1.474480 0.000000 4 C 2.873476 2.524119 1.488114 0.000000 5 C 2.433870 2.829135 2.529725 1.475751 0.000000 6 C 1.455992 2.440576 2.883790 2.473899 1.348543 7 H 4.051001 2.706625 2.137826 3.488725 4.667383 8 H 1.091116 2.136751 3.475307 3.963132 3.393514 9 H 2.131552 1.091252 2.190372 3.498925 3.920302 10 C 3.679663 2.443806 1.343506 2.488644 3.784582 11 C 4.213900 3.778116 2.486438 1.343139 2.442460 12 H 3.438177 3.918409 3.500364 2.189905 1.091154 13 H 2.184341 3.396971 3.970834 3.474665 2.135559 14 H 4.916417 4.219927 2.772147 2.141205 3.453580 15 O 3.231113 3.280322 4.025203 4.567075 4.396668 16 O 3.271418 3.343321 3.206577 2.884979 2.685036 17 S 2.938608 2.761893 3.020241 3.365799 3.402066 18 H 4.603493 3.453394 2.139912 2.772885 4.223738 19 H 4.870068 4.659498 3.486622 2.135941 2.699820 6 7 8 9 10 6 C 0.000000 7 H 4.886471 0.000000 8 H 2.184781 4.769756 0.000000 9 H 3.442885 2.445637 2.491158 0.000000 10 C 4.226561 1.079526 4.576515 2.642639 0.000000 11 C 3.675577 4.025129 5.302108 4.659755 2.945924 12 H 2.131785 5.615663 4.306794 5.009188 4.661080 13 H 1.088459 5.945313 2.462153 4.307029 5.312886 14 H 4.602126 3.727570 6.000491 4.928798 2.705559 15 O 3.845145 4.861130 3.326749 3.416921 4.744491 16 O 2.934688 4.775882 4.000144 4.112997 4.114268 17 S 3.258170 4.127890 3.485601 3.211892 3.764827 18 H 4.926189 1.799843 5.562798 3.722758 1.080175 19 H 4.040401 5.105610 5.930782 5.613213 4.026348 11 12 13 14 15 11 C 0.000000 12 H 2.640630 0.000000 13 H 4.572526 2.495386 0.000000 14 H 1.080153 3.720466 5.560634 0.000000 15 O 5.656755 5.146664 4.271470 6.167543 0.000000 16 O 3.644468 3.093416 3.509498 4.317775 2.603770 17 S 4.333543 4.119954 3.917078 4.831041 1.414160 18 H 2.704249 4.926878 6.009208 2.088294 5.565709 19 H 1.080580 2.438513 4.759410 1.801554 6.306422 16 17 18 19 16 O 0.000000 17 S 1.414872 0.000000 18 H 4.574958 4.447047 0.000000 19 H 4.028794 4.975603 3.728303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294991 0.8452686 0.8090999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1721234593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.811034328615E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378672 -0.000156791 0.000427841 2 6 -0.000920234 -0.000203512 0.001121769 3 6 -0.000676916 -0.000170801 0.000799600 4 6 -0.000886500 -0.000185120 0.000905522 5 6 -0.001519404 -0.000310014 0.001689168 6 6 -0.000733244 -0.000168928 0.000729229 7 1 0.000022812 -0.000012451 -0.000029077 8 1 -0.000007125 -0.000013138 -0.000001964 9 1 -0.000101247 -0.000021428 0.000118888 10 6 0.000044911 -0.000144441 -0.000046863 11 6 -0.000044292 0.000084494 -0.000110939 12 1 -0.000195367 -0.000007855 0.000248096 13 1 -0.000057322 -0.000012378 0.000055368 14 1 0.000073437 0.000002819 -0.000075535 15 8 0.000498063 0.000775208 0.000062548 16 8 0.002122219 0.000573297 -0.003108865 17 16 0.002726262 -0.000033872 -0.002726998 18 1 0.000041875 -0.000008431 -0.000040095 19 1 -0.000009258 0.000013343 -0.000017694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108865 RMS 0.000858758 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 = 0.005850443 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 = 5.15427 # 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 0.507635 -0.365186 1.788626 2 6 0 -0.025999 0.810785 1.395207 3 6 0 -1.178226 0.883906 0.478259 4 6 0 -1.706048 -0.405908 -0.043377 5 6 0 -1.002201 -1.636992 0.364365 6 6 0 0.014144 -1.625105 1.250243 7 1 0 -1.344020 3.014400 0.540169 8 1 0 1.333999 -0.412218 2.499494 9 1 0 0.348305 1.760127 1.781723 10 6 0 -1.713029 2.074296 0.158839 11 6 0 -2.784008 -0.480550 -0.841234 12 1 0 -1.349254 -2.565771 -0.091199 13 1 0 0.513571 -2.538450 1.568395 14 1 0 -3.351174 0.379134 -1.166820 15 8 0 2.758087 0.566543 -0.347439 16 8 0 0.812780 -0.754305 -1.469663 17 16 0 1.476072 0.360326 -0.906346 18 1 0 -2.561634 2.191715 -0.499086 19 1 0 -3.170837 -1.412302 -1.228320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349982 0.000000 3 C 2.473746 1.474371 0.000000 4 C 2.873723 2.524368 1.488059 0.000000 5 C 2.434259 2.829704 2.529602 1.475542 0.000000 6 C 1.456292 2.440530 2.883200 2.473652 1.348288 7 H 4.050787 2.706324 2.137832 3.488567 4.667248 8 H 1.091065 2.136534 3.475140 3.963346 3.393623 9 H 2.131288 1.091214 2.190223 3.499008 3.920866 10 C 3.679487 2.443591 1.343530 2.488444 3.784334 11 C 4.214781 3.778337 2.486230 1.343184 2.442470 12 H 3.438656 3.919380 3.500544 2.189657 1.091153 13 H 2.184402 3.396837 3.970276 3.474515 2.135388 14 H 4.917223 4.219846 2.771783 2.141227 3.453544 15 O 3.239665 3.293569 4.034482 4.578931 4.416107 16 O 3.295599 3.370539 3.231445 2.915505 2.727078 17 S 2.954169 2.785009 3.039171 3.384925 3.427219 18 H 4.603453 3.453225 2.139950 2.772605 4.223313 19 H 4.871301 4.659938 3.486471 2.136007 2.700021 6 7 8 9 10 6 C 0.000000 7 H 4.886085 0.000000 8 H 2.184889 4.769952 0.000000 9 H 3.442954 2.445121 2.491158 0.000000 10 C 4.226093 1.079526 4.576657 2.642262 0.000000 11 C 3.676131 4.024490 5.303122 4.659605 2.945230 12 H 2.131473 5.615778 4.306893 5.010283 4.661017 13 H 1.088507 5.944917 2.461892 4.307039 5.312440 14 H 4.602666 3.726541 6.001578 4.928203 2.704527 15 O 3.858126 4.858717 3.330319 3.430017 4.745578 16 O 2.965468 4.784804 4.017822 4.136376 4.127071 17 S 3.275675 4.133937 3.495247 3.233731 3.773947 18 H 4.925739 1.799847 5.563084 3.722379 1.080178 19 H 4.041369 5.104950 5.932142 5.613290 4.025641 11 12 13 14 15 11 C 0.000000 12 H 2.639927 0.000000 13 H 4.573324 2.495018 0.000000 14 H 1.080157 3.719826 5.561470 0.000000 15 O 5.661718 5.171779 4.283603 6.166812 0.000000 16 O 3.661523 3.139421 3.535887 4.326073 2.605426 17 S 4.342764 4.148371 3.931114 4.834305 1.413670 18 H 2.703241 4.926450 6.008812 2.086790 5.564495 19 H 1.080571 2.437560 4.760744 1.801540 6.312204 16 17 18 19 16 O 0.000000 17 S 1.414102 0.000000 18 H 4.583418 4.452293 0.000000 19 H 4.044801 4.983939 3.727177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222531 0.8390105 0.8052501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7014720603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.857259500526E-02 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.000396621 -0.000157135 0.000427534 2 6 -0.000793641 -0.000183736 0.000950073 3 6 -0.000604630 -0.000151190 0.000701815 4 6 -0.000799272 -0.000162341 0.000804736 5 6 -0.001366135 -0.000266887 0.001500451 6 6 -0.000736778 -0.000162438 0.000730064 7 1 0.000017607 -0.000011926 -0.000020641 8 1 -0.000012919 -0.000013251 0.000004203 9 1 -0.000082503 -0.000018393 0.000096991 10 6 0.000003315 -0.000130594 0.000011376 11 6 -0.000073498 0.000056407 -0.000050667 12 1 -0.000171750 -0.000004686 0.000217353 13 1 -0.000062133 -0.000012919 0.000060711 14 1 0.000061471 -0.000000589 -0.000061137 15 8 0.000453294 0.000692230 0.000062235 16 8 0.002016961 0.000521474 -0.002862350 17 16 0.002528472 0.000003687 -0.002535428 18 1 0.000030573 -0.000007400 -0.000027618 19 1 -0.000011813 0.000009687 -0.000009698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862350 RMS 0.000790285 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 = 0.005669673 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 0.503804 -0.366498 1.792743 2 6 0 -0.033099 0.809050 1.403640 3 6 0 -1.183540 0.882288 0.484619 4 6 0 -1.712931 -0.407295 -0.035847 5 6 0 -1.014639 -1.639286 0.377986 6 6 0 0.007156 -1.626689 1.257232 7 1 0 -1.342282 3.013539 0.538275 8 1 0 1.332616 -0.413781 2.500660 9 1 0 0.340014 1.758261 1.791521 10 6 0 -1.713275 2.073324 0.159149 11 6 0 -2.785114 -0.480226 -0.841669 12 1 0 -1.368798 -2.569270 -0.069565 13 1 0 0.506340 -2.540128 1.575639 14 1 0 -3.346484 0.380657 -1.174071 15 8 0 2.761414 0.571304 -0.346891 16 8 0 0.826819 -0.750857 -1.489480 17 16 0 1.484788 0.360433 -0.915169 18 1 0 -2.559312 2.191253 -0.501987 19 1 0 -3.172438 -1.411595 -1.229160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349658 0.000000 3 C 2.473415 1.474272 0.000000 4 C 2.873903 2.524570 1.488007 0.000000 5 C 2.434583 2.830148 2.529473 1.475354 0.000000 6 C 1.456541 2.440467 2.882647 2.473393 1.348072 7 H 4.050478 2.706029 2.137828 3.488425 4.667100 8 H 1.091015 2.136340 3.474948 3.963492 3.393702 9 H 2.131063 1.091177 2.190100 3.499070 3.921287 10 C 3.679239 2.443388 1.343547 2.488272 3.784106 11 C 4.215452 3.778523 2.486066 1.343222 2.442449 12 H 3.439045 3.920136 3.500670 2.189451 1.091146 13 H 2.184447 3.396700 3.969754 3.474338 2.135244 14 H 4.917819 4.219792 2.771501 2.141243 3.453484 15 O 3.248739 3.306082 4.043610 4.590660 4.435170 16 O 3.320400 3.397486 3.256650 2.946423 2.769061 17 S 2.970445 2.807510 3.058057 3.404117 3.452283 18 H 4.603319 3.453064 2.139983 2.772382 4.222960 19 H 4.872257 4.660296 3.486353 2.136066 2.700159 6 7 8 9 10 6 C 0.000000 7 H 4.885652 0.000000 8 H 2.184972 4.769965 0.000000 9 H 3.442985 2.444682 2.491166 0.000000 10 C 4.225609 1.079526 4.576661 2.641950 0.000000 11 C 3.676484 4.023979 5.303893 4.659500 2.944672 12 H 2.131220 5.615864 4.306951 5.011108 4.660971 13 H 1.088549 5.944472 2.461655 4.307019 5.311975 14 H 4.602996 3.725725 6.002397 4.927758 2.703696 15 O 3.871734 4.856783 3.334727 3.441634 4.747102 16 O 2.997225 4.794525 4.036170 4.159040 4.140779 17 S 3.294142 4.140507 3.505774 3.254320 3.783618 18 H 4.925270 1.799851 5.563201 3.722063 1.080178 19 H 4.042058 5.104421 5.933187 5.613362 4.025075 11 12 13 14 15 11 C 0.000000 12 H 2.639355 0.000000 13 H 4.573865 2.494732 0.000000 14 H 1.080161 3.719307 5.562027 0.000000 15 O 5.666965 5.196033 4.296799 6.166603 0.000000 16 O 3.679532 3.184888 3.563586 4.335466 2.606967 17 S 4.352490 4.176261 3.946483 4.838246 1.413216 18 H 2.702438 4.926143 6.008387 2.085568 5.564028 19 H 1.080564 2.436799 4.761712 1.801526 6.318298 16 17 18 19 16 O 0.000000 17 S 1.413408 0.000000 18 H 4.593151 4.458404 0.000000 19 H 4.061822 4.992838 3.726288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151303 0.8327308 0.8012527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2300575951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.899525510647E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407817 -0.000155902 0.000425930 2 6 -0.000682866 -0.000165049 0.000801583 3 6 -0.000538199 -0.000134423 0.000614071 4 6 -0.000717529 -0.000142134 0.000712792 5 6 -0.001225952 -0.000229277 0.001327883 6 6 -0.000730757 -0.000155519 0.000724193 7 1 0.000012519 -0.000011207 -0.000013280 8 1 -0.000017594 -0.000013303 0.000009656 9 1 -0.000066352 -0.000015644 0.000078030 10 6 -0.000035164 -0.000117423 0.000059927 11 6 -0.000100546 0.000035133 -0.000000027 12 1 -0.000150771 -0.000002574 0.000189237 13 1 -0.000065347 -0.000013025 0.000064490 14 1 0.000050443 -0.000002889 -0.000048566 15 8 0.000411239 0.000616306 0.000061701 16 8 0.001910695 0.000472493 -0.002625667 17 16 0.002347831 0.000034037 -0.002361931 18 1 0.000020500 -0.000006482 -0.000017089 19 1 -0.000014334 0.000006882 -0.000002935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625667 RMS 0.000727473 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 = 0.005444779 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 0.499515 -0.367903 1.797205 2 6 0 -0.039762 0.807327 1.411421 3 6 0 -1.188716 0.880739 0.490697 4 6 0 -1.719697 -0.408615 -0.028574 5 6 0 -1.026800 -1.641451 0.391164 6 6 0 -0.000406 -1.628335 1.264747 7 1 0 -1.340999 3.012621 0.537053 8 1 0 1.330492 -0.415449 2.502487 9 1 0 0.332744 1.756428 1.800056 10 6 0 -1.713909 2.072348 0.159953 11 6 0 -2.786544 -0.480049 -0.841632 12 1 0 -1.387509 -2.572449 -0.048959 13 1 0 0.498083 -2.541941 1.583894 14 1 0 -3.342441 0.381898 -1.180425 15 8 0 2.764742 0.575943 -0.346289 16 8 0 0.841308 -0.747486 -1.509331 17 16 0 1.493637 0.360663 -0.924161 18 1 0 -2.557780 2.190774 -0.503854 19 1 0 -3.174457 -1.411098 -1.229285 --------------------------------------------------------------------- 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 2.874027 2.524735 1.487957 0.000000 5 C 2.434853 2.830491 2.529341 1.475185 0.000000 6 C 1.456750 2.440391 2.882132 2.473128 1.347889 7 H 4.050114 2.705746 2.137817 3.488295 4.666947 8 H 1.090966 2.136165 3.474739 3.963581 3.393758 9 H 2.130869 1.091141 2.189998 3.499116 3.921595 10 C 3.678949 2.443199 1.343559 2.488123 3.783898 11 C 4.215948 3.778676 2.485940 1.343252 2.442404 12 H 3.439361 3.920717 3.500751 2.189279 1.091136 13 H 2.184478 3.396560 3.969271 3.474145 2.135124 14 H 4.918242 4.219757 2.771285 2.141254 3.453408 15 O 3.258322 3.317880 4.052565 4.602227 4.453815 16 O 3.345756 3.424109 3.282108 2.977621 2.810851 17 S 2.987461 2.829446 3.076901 3.423358 3.477232 18 H 4.603125 3.452915 2.140014 2.772201 4.222666 19 H 4.872984 4.660585 3.486262 2.136119 2.700250 6 7 8 9 10 6 C 0.000000 7 H 4.885203 0.000000 8 H 2.185036 4.769849 0.000000 9 H 3.442987 2.444302 2.491176 0.000000 10 C 4.225130 1.079527 4.576568 2.641691 0.000000 11 C 3.676677 4.023570 5.304459 4.659431 2.944223 12 H 2.131016 5.615923 4.306978 5.011716 4.660936 13 H 1.088587 5.944011 2.461441 4.306976 5.311514 14 H 4.603162 3.725078 6.002991 4.927431 2.703027 15 O 3.885913 4.855389 3.339978 3.451805 4.749087 16 O 3.029833 4.805056 4.055149 4.180941 4.155372 17 S 3.313547 4.147672 3.517227 3.273712 3.793879 18 H 4.924805 1.799854 5.563196 3.721798 1.080177 19 H 4.042523 5.104000 5.933971 5.613429 4.024622 11 12 13 14 15 11 C 0.000000 12 H 2.638895 0.000000 13 H 4.574204 2.494513 0.000000 14 H 1.080164 3.718889 5.562366 0.000000 15 O 5.672500 5.219384 4.310981 6.166938 0.000000 16 O 3.698466 3.229675 3.592480 4.345969 2.608397 17 S 4.362746 4.203585 3.963153 4.842909 1.412796 18 H 2.701800 4.925928 6.007960 2.084581 5.564328 19 H 1.080557 2.436203 4.762387 1.801511 6.324721 16 17 18 19 16 O 0.000000 17 S 1.412782 0.000000 18 H 4.604146 4.465416 0.000000 19 H 4.079850 5.002333 3.725591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081437 0.8264403 0.7971057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7585482156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.938189722319E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.80D-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=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412759 -0.000152841 0.000422117 2 6 -0.000587437 -0.000147928 0.000675435 3 6 -0.000478341 -0.000119925 0.000536693 4 6 -0.000642164 -0.000124258 0.000629939 5 6 -0.001098065 -0.000196633 0.001171359 6 6 -0.000715876 -0.000147899 0.000710933 7 1 0.000007777 -0.000010356 -0.000007009 8 1 -0.000021226 -0.000013237 0.000014297 9 1 -0.000052819 -0.000013341 0.000062009 10 6 -0.000069117 -0.000105031 0.000099097 11 6 -0.000124119 0.000019587 0.000041020 12 1 -0.000132208 -0.000001268 0.000163827 13 1 -0.000067058 -0.000012710 0.000066633 14 1 0.000040493 -0.000004289 -0.000037776 15 8 0.000371574 0.000547287 0.000060649 16 8 0.001802746 0.000425564 -0.002398432 17 16 0.002183312 0.000058129 -0.002204912 18 1 0.000011858 -0.000005664 -0.000008431 19 1 -0.000016572 0.000004812 0.000002551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398432 RMS 0.000669798 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 = 0.005203080 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 0.494793 -0.369395 1.802013 2 6 0 -0.046020 0.805622 1.418599 3 6 0 -1.193755 0.879257 0.496501 4 6 0 -1.726335 -0.409867 -0.021569 5 6 0 -1.038664 -1.643492 0.403871 6 6 0 -0.008483 -1.630034 1.272740 7 1 0 -1.340211 3.011659 0.536498 8 1 0 1.327651 -0.417217 2.504978 9 1 0 0.326424 1.754636 1.807408 10 6 0 -1.714942 2.071372 0.161238 11 6 0 -2.788305 -0.479990 -0.841141 12 1 0 -1.405376 -2.575330 -0.029429 13 1 0 0.488894 -2.543871 1.593075 14 1 0 -3.339061 0.382901 -1.185885 15 8 0 2.768065 0.580453 -0.345633 16 8 0 0.856197 -0.744215 -1.529123 17 16 0 1.502628 0.361012 -0.933346 18 1 0 -2.557034 2.190279 -0.504735 19 1 0 -3.176909 -1.410770 -1.228731 --------------------------------------------------------------------- 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 2.874108 2.524867 1.487910 0.000000 5 C 2.435079 2.830754 2.529208 1.475033 0.000000 6 C 1.456924 2.440308 2.881659 2.472864 1.347734 7 H 4.049728 2.705482 2.137800 3.488176 4.666792 8 H 1.090917 2.136007 3.474524 3.963626 3.393795 9 H 2.130701 1.091108 2.189912 3.499150 3.921818 10 C 3.678643 2.443027 1.343568 2.487990 3.783707 11 C 4.216304 3.778802 2.485845 1.343278 2.442342 12 H 3.439618 3.921156 3.500794 2.189134 1.091123 13 H 2.184499 3.396421 3.968827 3.473944 2.135023 14 H 4.918528 4.219733 2.771124 2.141260 3.453320 15 O 3.268388 3.329007 4.061341 4.613608 4.472009 16 O 3.371582 3.450370 3.307735 3.008983 2.852308 17 S 3.005231 2.850900 3.095726 3.442644 3.502049 18 H 4.602897 3.452778 2.140042 2.772051 4.222417 19 H 4.873527 4.660817 3.486194 2.136167 2.700304 6 7 8 9 10 6 C 0.000000 7 H 4.884759 0.000000 8 H 2.185084 4.769654 0.000000 9 H 3.442968 2.443971 2.491186 0.000000 10 C 4.224671 1.079529 4.576414 2.641472 0.000000 11 C 3.676752 4.023242 5.304861 4.659389 2.943861 12 H 2.130854 5.615957 4.306984 5.012156 4.660904 13 H 1.088621 5.943559 2.461247 4.306913 5.311075 14 H 4.603204 3.724563 6.003404 4.927194 2.702488 15 O 3.900590 4.854570 3.346061 3.460621 4.751537 16 O 3.063132 4.816387 4.074698 4.202065 4.170804 17 S 3.333847 4.155491 3.529636 3.292017 3.804760 18 H 4.924359 1.799858 5.563109 3.721575 1.080175 19 H 4.042815 5.103662 5.934543 5.613491 4.024261 11 12 13 14 15 11 C 0.000000 12 H 2.638526 0.000000 13 H 4.574390 2.494347 0.000000 14 H 1.080167 3.718556 5.562540 0.000000 15 O 5.678319 5.241809 4.326038 6.167822 0.000000 16 O 3.718269 3.273648 3.622401 4.357567 2.609719 17 S 4.373545 4.230326 3.981055 4.848320 1.412406 18 H 2.701294 4.925775 6.007550 2.083782 5.565386 19 H 1.080551 2.435745 4.762838 1.801495 6.331472 16 17 18 19 16 O 0.000000 17 S 1.412215 0.000000 18 H 4.616358 4.473340 0.000000 19 H 4.098838 5.012437 3.725046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013040 0.8201509 0.7928092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2876505218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.973572954200E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412095 -0.000147871 0.000415533 2 6 -0.000506666 -0.000132614 0.000570400 3 6 -0.000425428 -0.000107200 0.000469588 4 6 -0.000573674 -0.000108474 0.000556078 5 6 -0.000981809 -0.000168418 0.001030609 6 6 -0.000693203 -0.000139474 0.000690217 7 1 0.000003556 -0.000009433 -0.000001807 8 1 -0.000023905 -0.000013018 0.000018065 9 1 -0.000041811 -0.000011543 0.000048827 10 6 -0.000097595 -0.000093504 0.000129483 11 6 -0.000143337 0.000008724 0.000072945 12 1 -0.000115831 -0.000000538 0.000141139 13 1 -0.000067393 -0.000012019 0.000067180 14 1 0.000031717 -0.000004997 -0.000028685 15 8 0.000334089 0.000484822 0.000058838 16 8 0.001693350 0.000380166 -0.002181059 17 16 0.002033659 0.000076984 -0.002062641 18 1 0.000004732 -0.000004937 -0.000001505 19 1 -0.000018355 0.000003344 0.000006794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181059 RMS 0.000616790 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 = 0.004970770 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 0.489664 -0.370961 1.807159 2 6 0 -0.051925 0.803938 1.425246 3 6 0 -1.198669 0.877838 0.502053 4 6 0 -1.732840 -0.411053 -0.014830 5 6 0 -1.050218 -1.645414 0.416091 6 6 0 -0.017009 -1.631773 1.281148 7 1 0 -1.339937 3.010665 0.536589 8 1 0 1.324129 -0.419078 2.508122 9 1 0 0.320950 1.752891 1.813703 10 6 0 -1.716373 2.070401 0.162979 11 6 0 -2.790394 -0.480020 -0.840224 12 1 0 -1.422403 -2.577935 -0.010994 13 1 0 0.478895 -2.545890 1.603067 14 1 0 -3.336342 0.383709 -1.190478 15 8 0 2.771372 0.584829 -0.344924 16 8 0 0.871425 -0.741069 -1.548759 17 16 0 1.511773 0.361472 -0.942745 18 1 0 -2.557041 2.189768 -0.504703 19 1 0 -3.179789 -1.410570 -1.227557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348912 0.000000 3 C 2.472503 1.474031 0.000000 4 C 2.874157 2.524975 1.487866 0.000000 5 C 2.435270 2.830955 2.529077 1.474895 0.000000 6 C 1.457070 2.440220 2.881225 2.472609 1.347602 7 H 4.049344 2.705241 2.137779 3.488064 4.666640 8 H 1.090870 2.135864 3.474308 3.963636 3.393821 9 H 2.130552 1.091076 2.189837 3.499177 3.921977 10 C 3.678338 2.442873 1.343575 2.487870 3.783531 11 C 4.216552 3.778904 2.485774 1.343299 2.442271 12 H 3.439827 3.921486 3.500806 2.189010 1.091108 13 H 2.184511 3.396283 3.968422 3.473744 2.134937 14 H 4.918707 4.219716 2.771005 2.141265 3.453226 15 O 3.278901 3.339538 4.069944 4.624788 4.489730 16 O 3.397780 3.476252 3.333463 3.040402 2.893300 17 S 3.023763 2.871986 3.114574 3.461984 3.526730 18 H 4.602657 3.452656 2.140068 2.771922 4.222204 19 H 4.873928 4.661002 3.486143 2.136212 2.700334 6 7 8 9 10 6 C 0.000000 7 H 4.884336 0.000000 8 H 2.185120 4.769416 0.000000 9 H 3.442932 2.443679 2.491191 0.000000 10 C 4.224243 1.079530 4.576227 2.641285 0.000000 11 C 3.676740 4.022974 5.305133 4.659365 2.943566 12 H 2.130723 5.615968 4.306976 5.012469 4.660870 13 H 1.088652 5.943133 2.461072 4.306836 5.310668 14 H 4.603159 3.724150 6.003674 4.927023 2.702050 15 O 3.915674 4.854339 3.352941 3.468228 4.754444 16 O 3.096940 4.828489 4.094741 4.222441 4.187017 17 S 3.354981 4.164001 3.543015 3.309397 3.816279 18 H 4.923942 1.799861 5.562973 3.721384 1.080172 19 H 4.042983 5.103389 5.934950 5.613548 4.023970 11 12 13 14 15 11 C 0.000000 12 H 2.638233 0.000000 13 H 4.574467 2.494224 0.000000 14 H 1.080169 3.718290 5.562597 0.000000 15 O 5.684405 5.263300 4.341834 6.169244 0.000000 16 O 3.738862 3.316691 3.653145 4.370217 2.610943 17 S 4.384890 4.256485 4.000094 4.854491 1.412044 18 H 2.700888 4.925662 6.007168 2.083134 5.567166 19 H 1.080545 2.435400 4.763124 1.801477 6.338531 16 17 18 19 16 O 0.000000 17 S 1.411700 0.000000 18 H 4.629712 4.482163 0.000000 19 H 4.118706 5.023147 3.724616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3946188 0.8138741 0.7883652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8180327144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\IRC.chk" B after Tr= -0.000378 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100596252377E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406595 -0.000141119 0.000406061 2 6 -0.000439579 -0.000119109 0.000484782 3 6 -0.000379485 -0.000095853 0.000412359 4 6 -0.000512281 -0.000094544 0.000490924 5 6 -0.000876528 -0.000144110 0.000905066 6 6 -0.000664042 -0.000130273 0.000662586 7 1 -0.000000059 -0.000008489 0.000002412 8 1 -0.000025742 -0.000012633 0.000020959 9 1 -0.000033159 -0.000010226 0.000038330 10 6 -0.000120149 -0.000082890 0.000151872 11 6 -0.000157727 0.000001583 0.000096524 12 1 -0.000101419 -0.000000190 0.000121119 13 1 -0.000066506 -0.000011040 0.000066262 14 1 0.000024152 -0.000005201 -0.000021163 15 8 0.000298641 0.000428456 0.000056112 16 8 0.001583383 0.000336008 -0.001974526 17 16 0.001897556 0.000091569 -0.001933387 18 1 -0.000000876 -0.000004292 0.000003829 19 1 -0.000019588 0.000002353 0.000009879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974526 RMS 0.000568055 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 = 0.004772857 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 0.484160 -0.372588 1.812631 2 6 0 -0.057541 0.802278 1.431450 3 6 0 -1.203480 0.876480 0.507388 4 6 0 -1.739216 -0.412174 -0.008346 5 6 0 -1.061456 -1.647223 0.427819 6 6 0 -0.025909 -1.633537 1.289898 7 1 0 -1.340176 3.009651 0.537297 8 1 0 1.319972 -0.421019 2.511891 9 1 0 0.316184 1.751189 1.819107 10 6 0 -1.718188 2.069439 0.165146 11 6 0 -2.792797 -0.480113 -0.838919 12 1 0 -1.438608 -2.580286 0.006354 13 1 0 0.468220 -2.547972 1.613730 14 1 0 -3.334265 0.384364 -1.194250 15 8 0 2.774654 0.589066 -0.344168 16 8 0 0.886932 -0.738079 -1.568151 17 16 0 1.521082 0.362036 -0.952386 18 1 0 -2.557742 2.189251 -0.503851 19 1 0 -3.183071 -1.410461 -1.225836 --------------------------------------------------------------------- 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 2.874182 2.525062 1.487825 0.000000 5 C 2.435431 2.831109 2.528948 1.474769 0.000000 6 C 1.457193 2.440129 2.880830 2.472364 1.347489 7 H 4.048977 2.705025 2.137756 3.487957 4.666492 8 H 1.090823 2.135732 3.474097 3.963623 3.393838 9 H 2.130420 1.091046 2.189771 3.499198 3.922089 10 C 3.678048 2.442738 1.343579 2.487759 3.783368 11 C 4.216720 3.778986 2.485723 1.343317 2.442194 12 H 3.440000 3.921732 3.500793 2.188902 1.091093 13 H 2.184517 3.396149 3.968053 3.473548 2.134864 14 H 4.918808 4.219701 2.770920 2.141267 3.453131 15 O 3.289821 3.349568 4.078395 4.635761 4.506960 16 O 3.424251 3.501762 3.359239 3.071784 2.933710 17 S 3.043057 2.892842 3.133502 3.481402 3.551281 18 H 4.602420 3.452548 2.140093 2.771808 4.222015 19 H 4.874222 4.661150 3.486108 2.136253 2.700348 6 7 8 9 10 6 C 0.000000 7 H 4.883943 0.000000 8 H 2.185146 4.769163 0.000000 9 H 3.442885 2.443417 2.491191 0.000000 10 C 4.223850 1.079532 4.576026 2.641124 0.000000 11 C 3.676672 4.022752 5.305308 4.659354 2.943323 12 H 2.130619 5.615958 4.306961 5.012688 4.660829 13 H 1.088679 5.942742 2.460915 4.306749 5.310298 14 H 4.603057 3.723813 6.003836 4.926896 2.701693 15 O 3.931066 4.854692 3.360572 3.474819 4.757787 16 O 3.131065 4.841323 4.115191 4.242137 4.203942 17 S 3.376881 4.173226 3.557364 3.326063 3.828443 18 H 4.923557 1.799865 5.562812 3.721220 1.080168 19 H 4.043062 5.103165 5.935234 5.613599 4.023732 11 12 13 14 15 11 C 0.000000 12 H 2.638000 0.000000 13 H 4.574468 2.494132 0.000000 14 H 1.080170 3.718079 5.562575 0.000000 15 O 5.690732 5.283865 4.358212 6.171178 0.000000 16 O 3.760150 3.358709 3.684481 4.383855 2.612077 17 S 4.396777 4.282080 4.020152 4.861419 1.411706 18 H 2.700560 4.925571 6.006819 2.082608 5.569608 19 H 1.080539 2.435146 4.763296 1.801458 6.345859 16 17 18 19 16 O 0.000000 17 S 1.411229 0.000000 18 H 4.644112 4.491849 0.000000 19 H 4.139348 5.034439 3.724275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880916 0.8076210 0.7837773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3502667497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.103561698252E-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=5.85D-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=2.71D-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 -0.000397134 -0.000132857 0.000393977 2 6 -0.000384978 -0.000107250 0.000416608 3 6 -0.000340232 -0.000085572 0.000364307 4 6 -0.000457856 -0.000082236 0.000433973 5 6 -0.000781550 -0.000123200 0.000793903 6 6 -0.000629804 -0.000120453 0.000629034 7 1 -0.000003027 -0.000007565 0.000005725 8 1 -0.000026856 -0.000012094 0.000023036 9 1 -0.000026619 -0.000009294 0.000030286 10 6 -0.000136810 -0.000073194 0.000167235 11 6 -0.000167234 -0.000002685 0.000112770 12 1 -0.000088761 -0.000000076 0.000103629 13 1 -0.000064561 -0.000009878 0.000064076 14 1 0.000017784 -0.000005051 -0.000015049 15 8 0.000265103 0.000377717 0.000052405 16 8 0.001474141 0.000293033 -0.001780071 17 16 0.001773697 0.000102653 -0.001815525 18 1 -0.000005060 -0.000003719 0.000007752 19 1 -0.000020245 0.000001722 0.000011932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815525 RMS 0.000523276 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 = 0.004629828 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 = 6.97347 # 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 0.478312 -0.374259 1.818409 2 6 0 -0.062944 0.800644 1.437315 3 6 0 -1.208216 0.875181 0.512552 4 6 0 -1.745472 -0.413231 -0.002096 5 6 0 -1.072378 -1.648922 0.439061 6 6 0 -0.035103 -1.635307 1.298909 7 1 0 -1.340910 3.008630 0.538584 8 1 0 1.315230 -0.423026 2.516250 9 1 0 0.311964 1.749527 1.823813 10 6 0 -1.720364 2.068495 0.167703 11 6 0 -2.795490 -0.480247 -0.837271 12 1 0 -1.454017 -2.582406 0.022640 13 1 0 0.457015 -2.550086 1.624907 14 1 0 -3.332796 0.384901 -1.197259 15 8 0 2.777902 0.593161 -0.343370 16 8 0 0.902660 -0.735278 -1.587220 17 16 0 1.530569 0.362696 -0.962294 18 1 0 -2.559060 2.188734 -0.502285 19 1 0 -3.186709 -1.410410 -1.223656 --------------------------------------------------------------------- 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 2.874191 2.525133 1.487787 0.000000 5 C 2.435571 2.831226 2.528823 1.474655 0.000000 6 C 1.457297 2.440039 2.880469 2.472134 1.347392 7 H 4.048637 2.704832 2.137730 3.487855 4.666348 8 H 1.090776 2.135611 3.473892 3.963592 3.393849 9 H 2.130298 1.091016 2.189711 3.499215 3.922167 10 C 3.677778 2.442621 1.343583 2.487654 3.783214 11 C 4.216829 3.779051 2.485688 1.343334 2.442117 12 H 3.440145 3.921915 3.500762 2.188807 1.091076 13 H 2.184518 3.396018 3.967717 3.473362 2.134800 14 H 4.918854 4.219687 2.770861 2.141267 3.453037 15 O 3.301106 3.359210 4.086719 4.646526 4.523692 16 O 3.450901 3.526934 3.385028 3.103053 2.973438 17 S 3.063112 2.913625 3.152580 3.500927 3.575715 18 H 4.602193 3.452453 2.140116 2.771703 4.221843 19 H 4.874438 4.661270 3.486084 2.136291 2.700354 6 7 8 9 10 6 C 0.000000 7 H 4.883582 0.000000 8 H 2.185164 4.768910 0.000000 9 H 3.442830 2.443183 2.491185 0.000000 10 C 4.223491 1.079533 4.575826 2.640983 0.000000 11 C 3.676570 4.022566 5.305412 4.659348 2.943119 12 H 2.130535 5.615930 4.306941 5.012839 4.660779 13 H 1.088704 5.942386 2.460774 4.306655 5.309963 14 H 4.602920 3.723535 6.003919 4.926800 2.701398 15 O 3.946662 4.855609 3.368898 3.480620 4.761533 16 O 3.165311 4.854842 4.135963 4.261259 4.221510 17 S 3.399468 4.183180 3.572675 3.342259 3.841251 18 H 4.923205 1.799868 5.562640 3.721076 1.080163 19 H 4.043085 5.102977 5.935426 5.613643 4.023535 11 12 13 14 15 11 C 0.000000 12 H 2.637815 0.000000 13 H 4.574423 2.494063 0.000000 14 H 1.080171 3.717912 5.562503 0.000000 15 O 5.697266 5.303520 4.375001 6.173583 0.000000 16 O 3.782033 3.399626 3.716167 4.398404 2.613130 17 S 4.409192 4.307143 4.041093 4.869089 1.411389 18 H 2.700292 4.925489 6.006502 2.082180 5.572635 19 H 1.080532 2.434964 4.763392 1.801438 6.353408 16 17 18 19 16 O 0.000000 17 S 1.410797 0.000000 18 H 4.659446 4.502343 0.000000 19 H 4.160640 5.046279 3.723998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817218 0.8014006 0.7790505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8847980070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.106277144537E-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 -0.000384591 -0.000123495 0.000379808 2 6 -0.000341522 -0.000096762 0.000363709 3 6 -0.000307145 -0.000076138 0.000324556 4 6 -0.000410015 -0.000071318 0.000384564 5 6 -0.000696112 -0.000105195 0.000696009 6 6 -0.000591912 -0.000110221 0.000590910 7 1 -0.000005371 -0.000006684 0.000008256 8 1 -0.000027370 -0.000011424 0.000024393 9 1 -0.000021900 -0.000008626 0.000024418 10 6 -0.000147990 -0.000064374 0.000176608 11 6 -0.000172144 -0.000004793 0.000122823 12 1 -0.000077666 -0.000000101 0.000088476 13 1 -0.000061750 -0.000008641 0.000060875 14 1 0.000012541 -0.000004673 -0.000010165 15 8 0.000233334 0.000332125 0.000047709 16 8 0.001367067 0.000251404 -0.001598900 17 16 0.001660876 0.000110771 -0.001707598 18 1 -0.000007971 -0.000003204 0.000010442 19 1 -0.000020358 0.000001348 0.000013107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707598 RMS 0.000482201 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 = 0.004563585 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 0.472152 -0.375958 1.824476 2 6 0 -0.068221 0.799039 1.442957 3 6 0 -1.212913 0.873938 0.517596 4 6 0 -1.751621 -0.414223 0.003944 5 6 0 -1.082983 -1.650514 0.449825 6 6 0 -0.044510 -1.637065 1.308098 7 1 0 -1.342113 3.007612 0.540409 8 1 0 1.309952 -0.425080 2.521161 9 1 0 0.308115 1.747899 1.828036 10 6 0 -1.722869 2.067575 0.170612 11 6 0 -2.798442 -0.480399 -0.835324 12 1 0 -1.468660 -2.584313 0.037899 13 1 0 0.445431 -2.552202 1.636435 14 1 0 -3.331893 0.385353 -1.199569 15 8 0 2.781104 0.597114 -0.342538 16 8 0 0.918555 -0.732697 -1.605902 17 16 0 1.540245 0.363443 -0.972496 18 1 0 -2.560902 2.188230 -0.500122 19 1 0 -3.190647 -1.410388 -1.221107 --------------------------------------------------------------------- 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 2.874190 2.525193 1.487752 0.000000 5 C 2.435693 2.831318 2.528702 1.474551 0.000000 6 C 1.457387 2.439949 2.880138 2.471920 1.347308 7 H 4.048325 2.704661 2.137703 3.487757 4.666207 8 H 1.090730 2.135498 3.473697 3.963550 3.393856 9 H 2.130186 1.090986 2.189654 3.499228 3.922223 10 C 3.677532 2.442520 1.343585 2.487555 3.783067 11 C 4.216898 3.779105 2.485664 1.343348 2.442044 12 H 3.440267 3.922051 3.500717 2.188723 1.091060 13 H 2.184515 3.395892 3.967410 3.473185 2.134745 14 H 4.918862 4.219672 2.770821 2.141267 3.452948 15 O 3.312715 3.368592 4.094951 4.657086 4.539916 16 O 3.477647 3.551827 3.410817 3.134145 3.012400 17 S 3.083925 2.934504 3.171885 3.520594 3.600048 18 H 4.601982 3.452371 2.140137 2.771603 4.221682 19 H 4.874600 4.661368 3.486068 2.136327 2.700356 6 7 8 9 10 6 C 0.000000 7 H 4.883251 0.000000 8 H 2.185177 4.768669 0.000000 9 H 3.442770 2.442972 2.491173 0.000000 10 C 4.223165 1.079534 4.575633 2.640860 0.000000 11 C 3.676449 4.022406 5.305465 4.659345 2.942946 12 H 2.130466 5.615884 4.306920 5.012942 4.660718 13 H 1.088725 5.942063 2.460647 4.306557 5.309661 14 H 4.602766 3.723303 6.003945 4.926721 2.701152 15 O 3.962354 4.857058 3.377861 3.485883 4.765642 16 O 3.199495 4.869002 4.156979 4.279945 4.239651 17 S 3.422658 4.193864 3.588934 3.358251 3.854695 18 H 4.922882 1.799871 5.562468 3.720950 1.080158 19 H 4.043073 5.102817 5.935554 5.613679 4.023367 11 12 13 14 15 11 C 0.000000 12 H 2.637669 0.000000 13 H 4.574350 2.494011 0.000000 14 H 1.080171 3.717779 5.562403 0.000000 15 O 5.703964 5.322283 4.392026 6.176413 0.000000 16 O 3.804407 3.439383 3.747958 4.413780 2.614110 17 S 4.422114 4.331705 4.062773 4.877476 1.411092 18 H 2.700068 4.925406 6.006214 2.081830 5.576155 19 H 1.080525 2.434838 4.763439 1.801417 6.361113 16 17 18 19 16 O 0.000000 17 S 1.410399 0.000000 18 H 4.675595 4.513578 0.000000 19 H 4.182448 5.058619 3.723769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755045 0.7952205 0.7741916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4219474151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.108764263959E-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 -0.000369869 -0.000113458 0.000364285 2 6 -0.000307725 -0.000087340 0.000323790 3 6 -0.000279537 -0.000067414 0.000292099 4 6 -0.000368172 -0.000061567 0.000341944 5 6 -0.000619433 -0.000089651 0.000610075 6 6 -0.000551722 -0.000099838 0.000549722 7 1 -0.000007146 -0.000005859 0.000010122 8 1 -0.000027416 -0.000010651 0.000025170 9 1 -0.000018704 -0.000008084 0.000020433 10 6 -0.000154368 -0.000056345 0.000181071 11 6 -0.000172995 -0.000005322 0.000127867 12 1 -0.000067913 -0.000000188 0.000075417 13 1 -0.000058265 -0.000007429 0.000056939 14 1 0.000008300 -0.000004158 -0.000006312 15 8 0.000203259 0.000291250 0.000042126 16 8 0.001263554 0.000211376 -0.001432007 17 16 0.001557947 0.000116266 -0.001608394 18 1 -0.000009809 -0.000002737 0.000012093 19 1 -0.000019987 0.000001152 0.000013559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608394 RMS 0.000444623 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 = 0.004595675 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 0.465705 -0.377667 1.830818 2 6 0 -0.073458 0.797465 1.448492 3 6 0 -1.217605 0.872754 0.522575 4 6 0 -1.757676 -0.415151 0.009802 5 6 0 -1.093271 -1.652000 0.460123 6 6 0 -0.054051 -1.638793 1.317381 7 1 0 -1.343754 3.006609 0.542730 8 1 0 1.304182 -0.427163 2.526590 9 1 0 0.304453 1.746301 1.832002 10 6 0 -1.725670 2.066687 0.173834 11 6 0 -2.801621 -0.480550 -0.833123 12 1 0 -1.482558 -2.586024 0.052167 13 1 0 0.433617 -2.554291 1.648149 14 1 0 -3.331509 0.385750 -1.201243 15 8 0 2.784247 0.600920 -0.341684 16 8 0 0.934568 -0.730373 -1.624145 17 16 0 1.550117 0.364266 -0.983015 18 1 0 -2.563169 2.187750 -0.497483 19 1 0 -3.194819 -1.410370 -1.218282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348260 0.000000 3 C 2.471556 1.473793 0.000000 4 C 2.874183 2.525244 1.487720 0.000000 5 C 2.435802 2.831390 2.528585 1.474456 0.000000 6 C 1.457464 2.439860 2.879834 2.471721 1.347236 7 H 4.048041 2.704510 2.137675 3.487661 4.666069 8 H 1.090684 2.135392 3.473510 3.963501 3.393861 9 H 2.130081 1.090957 2.189600 3.499238 3.922261 10 C 3.677307 2.442434 1.343587 2.487459 3.782925 11 C 4.216940 3.779149 2.485650 1.343361 2.441975 12 H 3.440373 3.922153 3.500662 2.188647 1.091043 13 H 2.184511 3.395770 3.967126 3.473020 2.134694 14 H 4.918845 4.219657 2.770796 2.141266 3.452864 15 O 3.324610 3.377845 4.103127 4.667441 4.555621 16 O 3.504426 3.576521 3.436607 3.165016 3.050524 17 S 3.105491 2.955654 3.191496 3.540435 3.624290 18 H 4.601786 3.452300 2.140158 2.771507 4.221527 19 H 4.874723 4.661450 3.486060 2.136359 2.700358 6 7 8 9 10 6 C 0.000000 7 H 4.882947 0.000000 8 H 2.185184 4.768443 0.000000 9 H 3.442706 2.442782 2.491155 0.000000 10 C 4.222866 1.079535 4.575451 2.640751 0.000000 11 C 3.676321 4.022266 5.305482 4.659341 2.942796 12 H 2.130410 5.615822 4.306898 5.013010 4.660647 13 H 1.088744 5.941768 2.460532 4.306458 5.309384 14 H 4.602605 3.723105 6.003932 4.926652 2.700946 15 O 3.978033 4.859003 3.387409 3.490871 4.770071 16 O 3.233446 4.883761 4.178175 4.298361 4.258302 17 S 3.446364 4.205278 3.606130 3.374318 3.868762 18 H 4.922585 1.799874 5.562301 3.720838 1.080152 19 H 4.043042 5.102676 5.935636 5.613708 4.023222 11 12 13 14 15 11 C 0.000000 12 H 2.637553 0.000000 13 H 4.574262 2.493971 0.000000 14 H 1.080171 3.717674 5.562288 0.000000 15 O 5.710780 5.340164 4.409110 6.179612 0.000000 16 O 3.827170 3.477925 3.779621 4.429897 2.615026 17 S 4.435516 4.355793 4.085042 4.886549 1.410810 18 H 2.699878 4.925318 6.005949 2.081545 5.580068 19 H 1.080517 2.434757 4.763458 1.801394 6.368904 16 17 18 19 16 O 0.000000 17 S 1.410029 0.000000 18 H 4.692437 4.525479 0.000000 19 H 4.204635 5.071401 3.723574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694315 0.7890863 0.7692095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9619303044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.111043305547E-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=5.79D-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= 33 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353835 -0.000103152 0.000348219 2 6 -0.000282087 -0.000078691 0.000294616 3 6 -0.000256630 -0.000059292 0.000265878 4 6 -0.000331599 -0.000052795 0.000305268 5 6 -0.000550617 -0.000076154 0.000534706 6 6 -0.000510480 -0.000089538 0.000506981 7 1 -0.000008436 -0.000005093 0.000011448 8 1 -0.000027117 -0.000009813 0.000025512 9 1 -0.000016724 -0.000007561 0.000018009 10 6 -0.000156773 -0.000049013 0.000181676 11 6 -0.000170499 -0.000004746 0.000129072 12 1 -0.000059328 -0.000000308 0.000064179 13 1 -0.000054296 -0.000006319 0.000052529 14 1 0.000004922 -0.000003564 -0.000003308 15 8 0.000174741 0.000254685 0.000035778 16 8 0.001164850 0.000173297 -0.001280001 17 16 0.001463908 0.000119299 -0.001516908 18 1 -0.000010776 -0.000002308 0.000012895 19 1 -0.000019223 0.000001067 0.000013450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516908 RMS 0.000410366 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 = 0.004746053 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 0.458994 -0.379368 1.837424 2 6 0 -0.078744 0.795929 1.454042 3 6 0 -1.222329 0.871630 0.527543 4 6 0 -1.763649 -0.416009 0.015505 5 6 0 -1.103234 -1.653379 0.469962 6 6 0 -0.063648 -1.640472 1.326681 7 1 0 -1.345799 3.005632 0.545510 8 1 0 1.297958 -0.429252 2.532511 9 1 0 0.300799 1.744731 1.835935 10 6 0 -1.728732 2.065841 0.177334 11 6 0 -2.804988 -0.480684 -0.830711 12 1 0 -1.495724 -2.587552 0.065473 13 1 0 0.421719 -2.556327 1.659890 14 1 0 -3.331599 0.386116 -1.202339 15 8 0 2.787315 0.604579 -0.340817 16 8 0 0.950655 -0.728337 -1.641914 17 16 0 1.560193 0.365152 -0.993872 18 1 0 -2.565761 2.187307 -0.494487 19 1 0 -3.199155 -1.410333 -1.215268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348134 0.000000 3 C 2.471362 1.473743 0.000000 4 C 2.874174 2.525290 1.487692 0.000000 5 C 2.435901 2.831449 2.528473 1.474369 0.000000 6 C 1.457531 2.439774 2.879552 2.471537 1.347172 7 H 4.047783 2.704376 2.137646 3.487568 4.665933 8 H 1.090639 2.135292 3.473332 3.963449 3.393864 9 H 2.129982 1.090927 2.189546 3.499244 3.922288 10 C 3.677104 2.442360 1.343589 2.487366 3.782788 11 C 4.216965 3.779186 2.485643 1.343373 2.441912 12 H 3.440467 3.922231 3.500599 2.188579 1.091026 13 H 2.184505 3.395653 3.966862 3.472866 2.134649 14 H 4.918813 4.219641 2.770783 2.141265 3.452787 15 O 3.336759 3.387097 4.111278 4.677589 4.570788 16 O 3.531190 3.601110 3.462412 3.195627 3.087747 17 S 3.127808 2.977241 3.211488 3.560475 3.648441 18 H 4.601605 3.452238 2.140177 2.771413 4.221376 19 H 4.874820 4.661520 3.486056 2.136389 2.700362 6 7 8 9 10 6 C 0.000000 7 H 4.882666 0.000000 8 H 2.185188 4.768234 0.000000 9 H 3.442639 2.442612 2.491134 0.000000 10 C 4.222590 1.079536 4.575281 2.640656 0.000000 11 C 3.676193 4.022141 5.305475 4.659333 2.942664 12 H 2.130363 5.615747 4.306877 5.013053 4.660566 13 H 1.088761 5.941494 2.460428 4.306358 5.309129 14 H 4.602445 3.722935 6.003892 4.926587 2.700770 15 O 3.993594 4.861405 3.397500 3.495848 4.774772 16 O 3.267010 4.899087 4.199511 4.316690 4.277407 17 S 3.470498 4.217419 3.624254 3.390741 3.883439 18 H 4.922308 1.799877 5.562141 3.720740 1.080146 19 H 4.043003 5.102550 5.935687 5.613728 4.023093 11 12 13 14 15 11 C 0.000000 12 H 2.637463 0.000000 13 H 4.574170 2.493938 0.000000 14 H 1.080170 3.717591 5.562169 0.000000 15 O 5.717661 5.357163 4.426082 6.183126 0.000000 16 O 3.850226 3.515198 3.810936 4.446676 2.615882 17 S 4.449367 4.379417 4.107751 4.896277 1.410544 18 H 2.699713 4.925221 6.005701 2.081310 5.584269 19 H 1.080509 2.434711 4.763461 1.801371 6.376704 16 17 18 19 16 O 0.000000 17 S 1.409685 0.000000 18 H 4.709857 4.537965 0.000000 19 H 4.227064 5.084560 3.723403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634913 0.7830024 0.7641154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5048976733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.113133385713E-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 -0.000337270 -0.000092901 0.000332380 2 6 -0.000263144 -0.000070588 0.000274075 3 6 -0.000237617 -0.000051704 0.000244831 4 6 -0.000299549 -0.000044830 0.000273707 5 6 -0.000488761 -0.000064372 0.000468506 6 6 -0.000469273 -0.000079525 0.000464058 7 1 -0.000009336 -0.000004385 0.000012352 8 1 -0.000026597 -0.000008940 0.000025567 9 1 -0.000015683 -0.000006978 0.000016833 10 6 -0.000156080 -0.000042280 0.000179414 11 6 -0.000165420 -0.000003423 0.000127492 12 1 -0.000051735 -0.000000445 0.000054487 13 1 -0.000050028 -0.000005359 0.000047886 14 1 0.000002251 -0.000002931 -0.000000976 15 8 0.000147641 0.000222058 0.000028818 16 8 0.001071966 0.000137526 -0.001143070 17 16 0.001377868 0.000119942 -0.001432333 18 1 -0.000011070 -0.000001910 0.000013037 19 1 -0.000018166 0.000001046 0.000012934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432333 RMS 0.000379264 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 = 0.005034427 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 0.452035 -0.381041 1.844292 2 6 0 -0.084163 0.794438 1.459720 3 6 0 -1.227116 0.870572 0.532552 4 6 0 -1.769544 -0.416795 0.021075 5 6 0 -1.112857 -1.654650 0.479341 6 6 0 -0.073227 -1.642085 1.335924 7 1 0 -1.348219 3.004694 0.548716 8 1 0 1.291303 -0.431329 2.538912 9 1 0 0.296977 1.743192 1.840053 10 6 0 -1.732021 2.065047 0.181077 11 6 0 -2.808509 -0.480785 -0.828124 12 1 0 -1.508153 -2.588903 0.077829 13 1 0 0.409873 -2.558287 1.671514 14 1 0 -3.332121 0.386471 -1.202904 15 8 0 2.790289 0.608089 -0.339948 16 8 0 0.966779 -0.726623 -1.659188 17 16 0 1.570473 0.366083 -1.005081 18 1 0 -2.568579 2.186912 -0.491246 19 1 0 -3.203583 -1.410260 -1.212145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.471183 1.473696 0.000000 4 C 2.874163 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 2.471367 1.347117 7 H 4.047546 2.704255 2.137616 3.487478 4.665800 8 H 1.090594 2.135197 3.473162 3.963395 3.393867 9 H 2.129888 1.090896 2.189493 3.499247 3.922307 10 C 3.676919 2.442296 1.343590 2.487277 3.782653 11 C 4.216979 3.779218 2.485641 1.343385 2.441855 12 H 3.440550 3.922291 3.500532 2.188516 1.091009 13 H 2.184498 3.395540 3.966616 3.472722 2.134607 14 H 4.918772 4.219625 2.770777 2.141263 3.452717 15 O 3.349136 3.396470 4.119429 4.687516 4.585386 16 O 3.557915 3.625699 3.488256 3.225948 3.124008 17 S 3.150877 2.999426 3.231923 3.580728 3.672482 18 H 4.601438 3.452185 2.140196 2.771321 4.221228 19 H 4.874900 4.661582 3.486057 2.136416 2.700368 6 7 8 9 10 6 C 0.000000 7 H 4.882403 0.000000 8 H 2.185189 4.768040 0.000000 9 H 3.442571 2.442459 2.491110 0.000000 10 C 4.222333 1.079536 4.575124 2.640572 0.000000 11 C 3.676070 4.022027 5.305453 4.659322 2.942546 12 H 2.130324 5.615660 4.306856 5.013080 4.660475 13 H 1.088776 5.941239 2.460334 4.306259 5.308891 14 H 4.602290 3.722785 6.003834 4.926522 2.700618 15 O 4.008934 4.864225 3.408106 3.501067 4.779695 16 O 3.300057 4.914954 4.220966 4.335124 4.296919 17 S 3.494966 4.230286 3.643307 3.407786 3.898707 18 H 4.922048 1.799880 5.561990 3.720652 1.080139 19 H 4.042960 5.102434 5.935717 5.613741 4.022975 11 12 13 14 15 11 C 0.000000 12 H 2.637392 0.000000 13 H 4.574078 2.493911 0.000000 14 H 1.080168 3.717524 5.562050 0.000000 15 O 5.724553 5.373257 4.442780 6.186898 0.000000 16 O 3.873488 3.551141 3.841707 4.464047 2.616684 17 S 4.463629 4.402564 4.130749 4.906626 1.410291 18 H 2.699567 4.925115 6.005466 2.081115 5.588653 19 H 1.080500 2.434690 4.763457 1.801347 6.384431 16 17 18 19 16 O 0.000000 17 S 1.409364 0.000000 18 H 4.727740 4.550956 0.000000 19 H 4.249604 5.098027 3.723248 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576703 0.7769722 0.7589230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0509808591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.115052647033E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320854 -0.000082947 0.000317395 2 6 -0.000249517 -0.000062878 0.000260264 3 6 -0.000221752 -0.000044596 0.000227978 4 6 -0.000271284 -0.000037534 0.000246460 5 6 -0.000433002 -0.000054020 0.000410168 6 6 -0.000428991 -0.000069948 0.000422117 7 1 -0.000009938 -0.000003735 0.000012939 8 1 -0.000025955 -0.000008062 0.000025462 9 1 -0.000015335 -0.000006303 0.000016613 10 6 -0.000153113 -0.000036070 0.000175153 11 6 -0.000158517 -0.000001631 0.000124056 12 1 -0.000044978 -0.000000592 0.000046089 13 1 -0.000045623 -0.000004569 0.000043212 14 1 0.000000139 -0.000002276 0.000000837 15 8 0.000121845 0.000193027 0.000021424 16 8 0.000985610 0.000104340 -0.001021002 17 16 0.001299036 0.000118275 -0.001354004 18 1 -0.000010862 -0.000001538 0.000012697 19 1 -0.000016909 0.000001056 0.000012142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354004 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 = 0.005474735 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 0.444839 -0.382667 1.851428 2 6 0 -0.089791 0.793003 1.465635 3 6 0 -1.231992 0.869586 0.537648 4 6 0 -1.775362 -0.417501 0.026531 5 6 0 -1.122116 -1.655805 0.488253 6 6 0 -0.082716 -1.643614 1.345043 7 1 0 -1.350987 3.003806 0.552321 8 1 0 1.284231 -0.433370 2.545796 9 1 0 0.292828 1.741689 1.844556 10 6 0 -1.735504 2.064314 0.185034 11 6 0 -2.812148 -0.480841 -0.825393 12 1 0 -1.519820 -2.590083 0.089231 13 1 0 0.398209 -2.560147 1.682889 14 1 0 -3.333041 0.386835 -1.202972 15 8 0 2.793147 0.611446 -0.339090 16 8 0 0.982905 -0.725258 -1.675958 17 16 0 1.580953 0.367039 -1.016651 18 1 0 -2.571532 2.186579 -0.487865 19 1 0 -3.208036 -1.410136 -1.208985 --------------------------------------------------------------------- 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 2.874153 2.525370 1.487644 0.000000 5 C 2.436078 2.831543 2.528263 1.474217 0.000000 6 C 1.457645 2.439610 2.879045 2.471210 1.347068 7 H 4.047329 2.704147 2.137585 3.487390 4.665669 8 H 1.090549 2.135106 3.473001 3.963340 3.393868 9 H 2.129799 1.090863 2.189440 3.499247 3.922320 10 C 3.676749 2.442241 1.343591 2.487190 3.782522 11 C 4.216986 3.779248 2.485644 1.343395 2.441805 12 H 3.440626 3.922340 3.500462 2.188458 1.090991 13 H 2.184490 3.395432 3.966384 3.472588 2.134567 14 H 4.918727 4.219610 2.770779 2.141260 3.452652 15 O 3.361722 3.406071 4.127596 4.697200 4.599371 16 O 3.584597 3.650397 3.514164 3.255952 3.159247 17 S 3.174696 3.022345 3.252854 3.601192 3.696379 18 H 4.601284 3.452137 2.140213 2.771230 4.221081 19 H 4.874969 4.661638 3.486060 2.136441 2.700376 6 7 8 9 10 6 C 0.000000 7 H 4.882155 0.000000 8 H 2.185187 4.767861 0.000000 9 H 3.442503 2.442323 2.491084 0.000000 10 C 4.222092 1.079537 4.574979 2.640499 0.000000 11 C 3.675953 4.021922 5.305421 4.659307 2.942438 12 H 2.130290 5.615564 4.306835 5.013094 4.660377 13 H 1.088788 5.940997 2.460249 4.306162 5.308666 14 H 4.602142 3.722651 6.003766 4.926457 2.700485 15 O 4.023952 4.867427 3.419215 3.506758 4.784789 16 O 3.332473 4.931349 4.242547 4.353855 4.316799 17 S 3.519677 4.243876 3.663295 3.425702 3.914546 18 H 4.921802 1.799883 5.561847 3.720574 1.080131 19 H 4.042920 5.102324 5.935733 5.613748 4.022865 11 12 13 14 15 11 C 0.000000 12 H 2.637338 0.000000 13 H 4.573989 2.493888 0.000000 14 H 1.080165 3.717472 5.561935 0.000000 15 O 5.731397 5.388407 4.459050 6.190874 0.000000 16 O 3.896874 3.585680 3.871761 4.481948 2.617436 17 S 4.478260 4.425194 4.153892 4.917565 1.410049 18 H 2.699435 4.925001 6.005242 2.080950 5.593117 19 H 1.080490 2.434690 4.763451 1.801323 6.392003 16 17 18 19 16 O 0.000000 17 S 1.409064 0.000000 18 H 4.745986 4.564369 0.000000 19 H 4.272132 5.111727 3.723104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519538 0.7709990 0.7536487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6003383725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.116818294943E-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 -0.000305096 -0.000073457 0.000303706 2 6 -0.000239985 -0.000055485 0.000251518 3 6 -0.000208358 -0.000037941 0.000214443 4 6 -0.000246158 -0.000030818 0.000222816 5 6 -0.000382554 -0.000044861 0.000358537 6 6 -0.000390327 -0.000060900 0.000382044 7 1 -0.000010322 -0.000003136 0.000013296 8 1 -0.000025281 -0.000007199 0.000025293 9 1 -0.000015488 -0.000005533 0.000017082 10 6 -0.000148591 -0.000030320 0.000169622 11 6 -0.000150466 0.000000436 0.000119513 12 1 -0.000038922 -0.000000737 0.000038767 13 1 -0.000041221 -0.000003943 0.000038661 14 1 -0.000001547 -0.000001622 0.000002263 15 8 0.000097272 0.000167281 0.000013780 16 8 0.000906221 0.000073966 -0.000913224 17 16 0.001226659 0.000114374 -0.001281341 18 1 -0.000010300 -0.000001192 0.000012031 19 1 -0.000015535 0.000001087 0.000011191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281341 RMS 0.000325826 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 = 0.006070095 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 = 8.79278 # 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 0.437413 -0.384229 1.858841 2 6 0 -0.095695 0.791636 1.471880 3 6 0 -1.236977 0.868680 0.542869 4 6 0 -1.781096 -0.418120 0.031883 5 6 0 -1.130979 -1.656841 0.496682 6 6 0 -0.092052 -1.645044 1.353983 7 1 0 -1.354083 3.002982 0.556304 8 1 0 1.276746 -0.435355 2.553179 9 1 0 0.288209 1.740233 1.849626 10 6 0 -1.739153 2.063654 0.189176 11 6 0 -2.815873 -0.480839 -0.822542 12 1 0 -1.530687 -2.591094 0.099658 13 1 0 0.386840 -2.561888 1.693899 14 1 0 -3.334335 0.387221 -1.202565 15 8 0 2.795861 0.614651 -0.338252 16 8 0 0.999002 -0.724270 -1.692228 17 16 0 1.591621 0.367997 -1.028583 18 1 0 -2.574538 2.186317 -0.484434 19 1 0 -3.212451 -1.409946 -1.205847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.470860 1.473610 0.000000 4 C 2.874145 2.525407 1.487625 0.000000 5 C 2.436159 2.831584 2.528167 1.474151 0.000000 6 C 1.457693 2.439533 2.878814 2.471065 1.347024 7 H 4.047129 2.704047 2.137554 3.487305 4.665542 8 H 1.090504 2.135019 3.472846 3.963286 3.393869 9 H 2.129715 1.090830 2.189387 3.499243 3.922329 10 C 3.676594 2.442194 1.343592 2.487107 3.782395 11 C 4.216991 3.779277 2.485651 1.343405 2.441761 12 H 3.440697 3.922380 3.500392 2.188405 1.090974 13 H 2.184483 3.395329 3.966164 3.472462 2.134530 14 H 4.918680 4.219597 2.770785 2.141257 3.452594 15 O 3.374501 3.415991 4.135782 4.706607 4.612685 16 O 3.611247 3.675312 3.540163 3.285611 3.193405 17 S 3.199259 3.046115 3.274311 3.621848 3.720074 18 H 4.601140 3.452096 2.140230 2.771141 4.220938 19 H 4.875030 4.661691 3.486064 2.136463 2.700387 6 7 8 9 10 6 C 0.000000 7 H 4.881921 0.000000 8 H 2.185183 4.767697 0.000000 9 H 3.442435 2.442200 2.491059 0.000000 10 C 4.221866 1.079537 4.574844 2.640434 0.000000 11 C 3.675845 4.021823 5.305383 4.659289 2.942337 12 H 2.130261 5.615461 4.306815 5.013100 4.660274 13 H 1.088800 5.940768 2.460170 4.306069 5.308454 14 H 4.602003 3.722529 6.003691 4.926392 2.700366 15 O 4.038554 4.870974 3.430830 3.513128 4.790004 16 O 3.364168 4.948264 4.264281 4.373070 4.337015 17 S 3.544532 4.258190 3.684228 3.444706 3.930934 18 H 4.921569 1.799885 5.561713 3.720504 1.080123 19 H 4.042882 5.102220 5.935739 5.613749 4.022760 11 12 13 14 15 11 C 0.000000 12 H 2.637296 0.000000 13 H 4.573906 2.493866 0.000000 14 H 1.080162 3.717431 5.561825 0.000000 15 O 5.738135 5.402553 4.474754 6.195003 0.000000 16 O 3.920317 3.618731 3.900955 4.500333 2.618141 17 S 4.493214 4.447241 4.177036 4.929064 1.409819 18 H 2.699312 4.924881 6.005028 2.080805 5.597561 19 H 1.080480 2.434705 4.763444 1.801299 6.399338 16 17 18 19 16 O 0.000000 17 S 1.408783 0.000000 18 H 4.764502 4.578129 0.000000 19 H 4.294539 5.125584 3.722967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463273 0.7650865 0.7483109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1531871146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.118446534832E-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=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290349 -0.000064525 0.000291530 2 6 -0.000233487 -0.000048395 0.000246429 3 6 -0.000196869 -0.000031711 0.000203476 4 6 -0.000223626 -0.000024607 0.000202167 5 6 -0.000336750 -0.000036716 0.000312659 6 6 -0.000353767 -0.000052418 0.000344441 7 1 -0.000010557 -0.000002589 0.000013493 8 1 -0.000024638 -0.000006370 0.000025119 9 1 -0.000015981 -0.000004707 0.000018005 10 6 -0.000143098 -0.000024992 0.000163390 11 6 -0.000141833 0.000002634 0.000114443 12 1 -0.000033450 -0.000000864 0.000032342 13 1 -0.000036934 -0.000003456 0.000034340 14 1 -0.000002915 -0.000000981 0.000003403 15 8 0.000073849 0.000144524 0.000006039 16 8 0.000833982 0.000046549 -0.000818866 17 16 0.001160031 0.000108368 -0.001213756 18 1 -0.000009490 -0.000000873 0.000011175 19 1 -0.000014116 0.000001131 0.000010170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213756 RMS 0.000303096 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 = 0.006817790 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 0.429759 -0.385708 1.866546 2 6 0 -0.101930 0.790349 1.478538 3 6 0 -1.242084 0.867864 0.548243 4 6 0 -1.786734 -0.418644 0.037136 5 6 0 -1.139406 -1.657749 0.504606 6 6 0 -0.101173 -1.646358 1.362693 7 1 0 -1.357489 3.002233 0.560651 8 1 0 1.268843 -0.437262 2.561084 9 1 0 0.283001 1.738835 1.855417 10 6 0 -1.742940 2.063076 0.193483 11 6 0 -2.819654 -0.480769 -0.819590 12 1 0 -1.540698 -2.591935 0.109074 13 1 0 0.375871 -2.563494 1.704450 14 1 0 -3.335984 0.387644 -1.201693 15 8 0 2.798403 0.617701 -0.337445 16 8 0 1.015046 -0.723677 -1.708014 17 16 0 1.602460 0.368929 -1.040866 18 1 0 -2.577523 2.186139 -0.481034 19 1 0 -3.216773 -1.409681 -1.202779 --------------------------------------------------------------------- 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 2.525444 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 4.046944 2.703956 2.137522 3.487222 4.665418 8 H 1.090460 2.134936 3.472699 3.963233 3.393870 9 H 2.129635 1.090796 2.189333 3.499238 3.922336 10 C 3.676452 2.442154 1.343593 2.487026 3.782273 11 C 4.216995 3.779307 2.485660 1.343414 2.441723 12 H 3.440763 3.922414 3.500322 2.188357 1.090956 13 H 2.184475 3.395231 3.965957 3.472345 2.134494 14 H 4.918636 4.219587 2.770794 2.141254 3.452541 15 O 3.387459 3.426300 4.143979 4.715698 4.625263 16 O 3.637892 3.700544 3.566278 3.314900 3.226428 17 S 3.224553 3.070819 3.296306 3.642663 3.743492 18 H 4.601008 3.452060 2.140247 2.771054 4.220799 19 H 4.875087 4.661742 3.486070 2.136482 2.700399 6 7 8 9 10 6 C 0.000000 7 H 4.881700 0.000000 8 H 2.185177 4.767544 0.000000 9 H 3.442369 2.442089 2.491035 0.000000 10 C 4.221653 1.079537 4.574720 2.640377 0.000000 11 C 3.675744 4.021728 5.305343 4.659268 2.942241 12 H 2.130237 5.615354 4.306796 5.013100 4.660167 13 H 1.088810 5.940549 2.460098 4.305979 5.308252 14 H 4.601873 3.722415 6.003615 4.926326 2.700255 15 O 4.052651 4.874834 3.442960 3.520346 4.795288 16 O 3.395074 4.965699 4.286216 4.392938 4.357542 17 S 3.569432 4.273224 3.706115 3.464978 3.947841 18 H 4.921349 1.799889 5.561587 3.720441 1.080114 19 H 4.042848 5.102118 5.935740 5.613745 4.022658 11 12 13 14 15 11 C 0.000000 12 H 2.637265 0.000000 13 H 4.573828 2.493847 0.000000 14 H 1.080157 3.717398 5.561722 0.000000 15 O 5.744708 5.415620 4.489767 6.199238 0.000000 16 O 3.943758 3.650208 3.929171 4.519165 2.618801 17 S 4.508441 4.468615 4.200046 4.941097 1.409599 18 H 2.699194 4.924757 6.004823 2.080672 5.601892 19 H 1.080470 2.434730 4.763439 1.801275 6.406358 16 17 18 19 16 O 0.000000 17 S 1.408521 0.000000 18 H 4.783207 4.592159 0.000000 19 H 4.316729 5.139520 3.722833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407775 0.7592395 0.7429296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7098233478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.119952439522E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 -0.000056220 0.000280865 2 6 -0.000229128 -0.000041635 0.000243811 3 6 -0.000186817 -0.000025890 0.000194454 4 6 -0.000203257 -0.000018861 0.000184018 5 6 -0.000295045 -0.000029437 0.000271741 6 6 -0.000319602 -0.000044488 0.000309665 7 1 -0.000010697 -0.000002097 0.000013577 8 1 -0.000024069 -0.000005594 0.000024964 9 1 -0.000016697 -0.000003879 0.000019183 10 6 -0.000137084 -0.000020062 0.000156879 11 6 -0.000133063 0.000004862 0.000109246 12 1 -0.000028473 -0.000000945 0.000026685 13 1 -0.000032841 -0.000003069 0.000030314 14 1 -0.000004045 -0.000000368 0.000004340 15 8 0.000051570 0.000124491 -0.000001650 16 8 0.000768842 0.000022151 -0.000736847 17 16 0.001098412 0.000100431 -0.001150635 18 1 -0.000008509 -0.000000581 0.000010241 19 1 -0.000012701 0.000001192 0.000009147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150635 RMS 0.000282717 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 = 0.007704082 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 0.421882 -0.387087 1.874556 2 6 0 -0.108538 0.789154 1.485671 3 6 0 -1.247318 0.867147 0.553792 4 6 0 -1.792259 -0.419066 0.042290 5 6 0 -1.147354 -1.658522 0.511999 6 6 0 -0.110028 -1.647544 1.371133 7 1 0 -1.361192 3.001569 0.565350 8 1 0 1.260513 -0.439073 2.569540 9 1 0 0.277106 1.737510 1.862051 10 6 0 -1.746841 2.062591 0.197934 11 6 0 -2.823466 -0.480622 -0.816551 12 1 0 -1.549795 -2.592605 0.117439 13 1 0 0.365387 -2.564949 1.714464 14 1 0 -3.337976 0.388113 -1.200359 15 8 0 2.800742 0.620600 -0.336677 16 8 0 1.031015 -0.723495 -1.723339 17 16 0 1.613445 0.369806 -1.053480 18 1 0 -2.580427 2.186053 -0.477728 19 1 0 -3.220953 -1.409332 -1.199817 --------------------------------------------------------------------- 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 1.474036 0.000000 6 C 1.457778 2.439390 2.878393 2.470807 1.346951 7 H 4.046772 2.703870 2.137489 3.487141 4.665300 8 H 1.090416 2.134857 3.472559 3.963182 3.393870 9 H 2.129560 1.090762 2.189279 3.499231 3.922341 10 C 3.676322 2.442119 1.343594 2.486948 3.782156 11 C 4.217000 3.779338 2.485671 1.343423 2.441689 12 H 3.440826 3.922445 3.500254 2.188312 1.090939 13 H 2.184469 3.395138 3.965761 3.472235 2.134460 14 H 4.918594 4.219581 2.770806 2.141251 3.452493 15 O 3.400582 3.437044 4.152169 4.724424 4.637037 16 O 3.664568 3.726182 3.592530 3.343801 3.258268 17 S 3.250554 3.096508 3.318830 3.663585 3.766544 18 H 4.600886 3.452028 2.140263 2.770970 4.220665 19 H 4.875141 4.661793 3.486077 2.136498 2.700411 6 7 8 9 10 6 C 0.000000 7 H 4.881491 0.000000 8 H 2.185169 4.767404 0.000000 9 H 3.442305 2.441987 2.491012 0.000000 10 C 4.221452 1.079537 4.574606 2.640327 0.000000 11 C 3.675652 4.021635 5.305302 4.659245 2.942148 12 H 2.130216 5.615246 4.306777 5.013096 4.660060 13 H 1.088819 5.940342 2.460031 4.305894 5.308060 14 H 4.601752 3.722305 6.003539 4.926261 2.700150 15 O 4.066162 4.878972 3.455620 3.528545 4.800589 16 O 3.425144 4.983660 4.308408 4.413609 4.378362 17 S 3.594275 4.288969 3.728957 3.486651 3.965234 18 H 4.921141 1.799892 5.561470 3.720383 1.080105 19 H 4.042819 5.102017 5.935739 5.613739 4.022558 11 12 13 14 15 11 C 0.000000 12 H 2.637243 0.000000 13 H 4.573756 2.493828 0.000000 14 H 1.080152 3.717373 5.561625 0.000000 15 O 5.751059 5.427530 4.503982 6.203536 0.000000 16 O 3.967150 3.680030 3.956325 4.538421 2.619419 17 S 4.523886 4.489211 4.222790 4.953633 1.409389 18 H 2.699079 4.924632 6.004628 2.080545 5.606025 19 H 1.080459 2.434762 4.763436 1.801251 6.412990 16 17 18 19 16 O 0.000000 17 S 1.408276 0.000000 18 H 4.802035 4.606388 0.000000 19 H 4.338626 5.153460 3.722699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352933 0.7534640 0.7375251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2706238726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.121349777862E-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 -0.000048576 0.000271523 2 6 -0.000226159 -0.000035250 0.000242684 3 6 -0.000177829 -0.000020474 0.000186867 4 6 -0.000184722 -0.000013559 0.000167971 5 6 -0.000257021 -0.000022904 0.000235182 6 6 -0.000287958 -0.000037071 0.000277824 7 1 -0.000010779 -0.000001663 0.000013579 8 1 -0.000023599 -0.000004883 0.000024823 9 1 -0.000017548 -0.000003112 0.000020450 10 6 -0.000130863 -0.000015511 0.000150367 11 6 -0.000124469 0.000007050 0.000104184 12 1 -0.000023919 -0.000000944 0.000021698 13 1 -0.000028998 -0.000002738 0.000026618 14 1 -0.000004988 0.000000196 0.000005126 15 8 0.000030405 0.000106925 -0.000009206 16 8 0.000710549 0.000000754 -0.000665952 17 16 0.001041105 0.000090807 -0.001091225 18 1 -0.000007413 -0.000000321 0.000009315 19 1 -0.000011332 0.000001276 0.000008171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091225 RMS 0.000264426 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 = 0.008713417 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 0.413787 -0.388352 1.882881 2 6 0 -0.115546 0.788065 1.493322 3 6 0 -1.252678 0.866537 0.559526 4 6 0 -1.797653 -0.419377 0.047344 5 6 0 -1.154784 -1.659153 0.518838 6 6 0 -0.118570 -1.648590 1.379270 7 1 0 -1.365179 3.001003 0.570392 8 1 0 1.251750 -0.440770 2.578569 9 1 0 0.270456 1.736268 1.869617 10 6 0 -1.750835 2.062209 0.202514 11 6 0 -2.827289 -0.480389 -0.813433 12 1 0 -1.557921 -2.593101 0.124715 13 1 0 0.355462 -2.566240 1.723881 14 1 0 -3.340305 0.388638 -1.198561 15 8 0 2.802847 0.623351 -0.335956 16 8 0 1.046898 -0.723729 -1.738239 17 16 0 1.624547 0.370599 -1.066396 18 1 0 -2.583199 2.186068 -0.474566 19 1 0 -3.224954 -1.408892 -1.196988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347555 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 4.046613 2.703790 2.137457 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 3.676203 2.442089 1.343596 2.486873 3.782046 11 C 4.217007 3.779371 2.485684 1.343431 2.441660 12 H 3.440886 3.922475 3.500189 2.188272 1.090922 13 H 2.184463 3.395050 3.965576 3.472133 2.134427 14 H 4.918557 4.219579 2.770820 2.141247 3.452450 15 O 3.413853 3.448246 4.160325 4.732737 4.647939 16 O 3.691316 3.752303 3.618939 3.372300 3.288893 17 S 3.277222 3.123196 3.341856 3.684553 3.789134 18 H 4.600774 3.452000 2.140279 2.770887 4.220539 19 H 4.875195 4.661845 3.486085 2.136512 2.700424 6 7 8 9 10 6 C 0.000000 7 H 4.881294 0.000000 8 H 2.185160 4.767273 0.000000 9 H 3.442243 2.441893 2.490993 0.000000 10 C 4.221264 1.079536 4.574500 2.640281 0.000000 11 C 3.675568 4.021545 5.305262 4.659222 2.942058 12 H 2.130198 5.615138 4.306760 5.013091 4.659954 13 H 1.088828 5.940147 2.459969 4.305815 5.307879 14 H 4.601640 3.722199 6.003465 4.926197 2.700049 15 O 4.079018 4.883353 3.468820 3.537816 4.805859 16 O 3.454352 5.002152 4.330919 4.435208 4.399464 17 S 3.618959 4.305411 3.752741 3.509813 3.983074 18 H 4.920945 1.799896 5.561362 3.720330 1.080096 19 H 4.042794 5.101917 5.935736 5.613731 4.022458 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 1.080147 3.717354 5.561535 0.000000 15 O 5.757139 5.438205 4.517312 6.207857 0.000000 16 O 3.990464 3.708131 3.982362 4.558088 2.619995 17 S 4.539495 4.508921 4.245144 4.966644 1.409190 18 H 2.698964 4.924509 6.004443 2.080417 5.609883 19 H 1.080448 2.434799 4.763434 1.801228 6.419171 16 17 18 19 16 O 0.000000 17 S 1.408050 0.000000 18 H 4.820933 4.620749 0.000000 19 H 4.360174 5.167330 3.722564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298675 0.7477668 0.7321169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8360270128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.122650837179E-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.96D-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 -0.000253239 -0.000041624 0.000263184 2 6 -0.000223948 -0.000029294 0.000242225 3 6 -0.000169612 -0.000015459 0.000180292 4 6 -0.000167775 -0.000008699 0.000153703 5 6 -0.000222359 -0.000017018 0.000202489 6 6 -0.000258839 -0.000030110 0.000248886 7 1 -0.000010825 -0.000001291 0.000013511 8 1 -0.000023230 -0.000004250 0.000024663 9 1 -0.000018468 -0.000002468 0.000021667 10 6 -0.000124648 -0.000011330 0.000144022 11 6 -0.000116264 0.000009154 0.000099396 12 1 -0.000019733 -0.000000818 0.000017319 13 1 -0.000025434 -0.000002419 0.000023258 14 1 -0.000005780 0.000000690 0.000005807 15 8 0.000010448 0.000091609 -0.000016530 16 8 0.000658690 -0.000017728 -0.000604905 17 16 0.000987293 0.000079756 -0.001034721 18 1 -0.000006245 -0.000000092 0.000008466 19 1 -0.000010034 0.000001390 0.000007268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034721 RMS 0.000247931 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 = 0.009813343 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 = 10.00562 # 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 0.405480 -0.389491 1.891525 2 6 0 -0.122967 0.787089 1.501514 3 6 0 -1.258158 0.866041 0.565450 4 6 0 -1.802900 -0.419572 0.052291 5 6 0 -1.161660 -1.659636 0.525103 6 6 0 -0.126762 -1.649484 1.387080 7 1 0 -1.369438 3.000541 0.575765 8 1 0 1.242551 -0.442338 2.588186 9 1 0 0.263006 1.735121 1.878168 10 6 0 -1.754903 2.061935 0.207208 11 6 0 -2.831105 -0.480065 -0.810242 12 1 0 -1.565030 -2.593420 0.130876 13 1 0 0.346151 -2.567357 1.732659 14 1 0 -3.342966 0.389225 -1.196296 15 8 0 2.804689 0.625960 -0.335290 16 8 0 1.062691 -0.724380 -1.752755 17 16 0 1.635731 0.371277 -1.079572 18 1 0 -2.585802 2.186190 -0.471581 19 1 0 -3.228749 -1.408355 -1.194304 --------------------------------------------------------------------- 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 1.457851 2.439262 2.878020 2.470584 1.346894 7 H 4.046465 2.703714 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 3.499214 3.922351 10 C 3.676094 2.442063 1.343597 2.486801 3.781942 11 C 4.217017 3.779406 2.485698 1.343439 2.441635 12 H 3.440944 3.922504 3.500128 2.188235 1.090905 13 H 2.184458 3.394968 3.965402 3.472037 2.134396 14 H 4.918524 4.219581 2.770834 2.141244 3.452411 15 O 3.427251 3.459911 4.168417 4.740594 4.657913 16 O 3.718179 3.778967 3.645525 3.400398 3.318295 17 S 3.304497 3.150861 3.365335 3.705500 3.811166 18 H 4.600671 3.451977 2.140296 2.770808 4.220419 19 H 4.875248 4.661898 3.486093 2.136524 2.700437 6 7 8 9 10 6 C 0.000000 7 H 4.881107 0.000000 8 H 2.185149 4.767152 0.000000 9 H 3.442186 2.441805 2.490977 0.000000 10 C 4.221086 1.079537 4.574403 2.640240 0.000000 11 C 3.675492 4.021456 5.305225 4.659198 2.941969 12 H 2.130183 5.615032 4.306744 5.013085 4.659850 13 H 1.088836 5.939961 2.459912 4.305742 5.307709 14 H 4.601536 3.722094 6.003396 4.926134 2.699949 15 O 4.091163 4.887943 3.482563 3.548209 4.811050 16 O 3.482697 5.021184 4.353811 4.457829 4.420841 17 S 3.643381 4.322524 3.777434 3.534497 4.001315 18 H 4.920762 1.799901 5.561261 3.720281 1.080087 19 H 4.042773 5.101818 5.935735 5.613723 4.022359 11 12 13 14 15 11 C 0.000000 12 H 2.637218 0.000000 13 H 4.573630 2.493793 0.000000 14 H 1.080141 3.717340 5.561451 0.000000 15 O 5.762902 5.447583 4.529691 6.212168 0.000000 16 O 4.013685 3.734473 4.007257 4.578162 2.620531 17 S 4.555211 4.527635 4.266993 4.980097 1.409000 18 H 2.698848 4.924389 6.004268 2.080286 5.613402 19 H 1.080438 2.434840 4.763435 1.801206 6.424851 16 17 18 19 16 O 0.000000 17 S 1.407840 0.000000 18 H 4.839868 4.635181 0.000000 19 H 4.381340 5.181063 3.722427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244967 0.7421554 0.7267231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4064964075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.123866270400E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-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 -0.000242932 -0.000035381 0.000255438 2 6 -0.000221967 -0.000023811 0.000241747 3 6 -0.000161921 -0.000010850 0.000174378 4 6 -0.000152233 -0.000004278 0.000140946 5 6 -0.000190823 -0.000011697 0.000173283 6 6 -0.000232138 -0.000023544 0.000222679 7 1 -0.000010848 -0.000000983 0.000013382 8 1 -0.000022952 -0.000003703 0.000024444 9 1 -0.000019403 -0.000001995 0.000022727 10 6 -0.000118574 -0.000007504 0.000137925 11 6 -0.000108575 0.000011138 0.000094943 12 1 -0.000015879 -0.000000531 0.000013506 13 1 -0.000022162 -0.000002075 0.000020222 14 1 -0.000006434 0.000001093 0.000006408 15 8 -0.000008198 0.000078339 -0.000023566 16 8 0.000612750 -0.000033421 -0.000552418 17 16 0.000936148 0.000067555 -0.000980237 18 1 -0.000005039 0.000000106 0.000007737 19 1 -0.000008822 0.000001541 0.000006457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980237 RMS 0.000232927 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= -0.0000000015 Current lowest Hessian eigenvalue = 0.0000000283 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 = 0.010974050 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 0.396973 -0.390496 1.900482 2 6 0 -0.130802 0.786235 1.510251 3 6 0 -1.263750 0.865666 0.571560 4 6 0 -1.807983 -0.419647 0.057127 5 6 0 -1.167958 -1.659966 0.530784 6 6 0 -0.134577 -1.650221 1.394545 7 1 0 -1.373955 3.000190 0.581460 8 1 0 1.232922 -0.443768 2.598391 9 1 0 0.254740 1.734078 1.887722 10 6 0 -1.759030 2.061775 0.212007 11 6 0 -2.834904 -0.479646 -0.806981 12 1 0 -1.571089 -2.593560 0.135908 13 1 0 0.337492 -2.568292 1.740775 14 1 0 -3.345954 0.389879 -1.193562 15 8 0 2.806244 0.628438 -0.334686 16 8 0 1.078401 -0.725441 -1.766939 17 16 0 1.646959 0.371811 -1.092958 18 1 0 -2.588212 2.186425 -0.468791 19 1 0 -3.232322 -1.407718 -1.191773 --------------------------------------------------------------------- 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 4.046326 2.703642 2.137390 3.486917 4.664982 8 H 1.090287 2.134642 3.472180 3.963043 3.393872 9 H 2.129368 1.090658 2.189117 3.499205 3.922358 10 C 3.675994 2.442042 1.343599 2.486733 3.781844 11 C 4.217029 3.779442 2.485712 1.343447 2.441613 12 H 3.441001 3.922532 3.500071 2.188202 1.090889 13 H 2.184455 3.394892 3.965238 3.471947 2.134366 14 H 4.918495 4.219586 2.770849 2.141240 3.452375 15 O 3.440754 3.472021 4.176411 4.747957 4.666917 16 O 3.745198 3.806220 3.672311 3.428110 3.346490 17 S 3.332306 3.179446 3.389209 3.726355 3.832547 18 H 4.600577 3.451957 2.140312 2.770732 4.220307 19 H 4.875302 4.661951 3.486100 2.136534 2.700450 6 7 8 9 10 6 C 0.000000 7 H 4.880931 0.000000 8 H 2.185137 4.767040 0.000000 9 H 3.442132 2.441722 2.490965 0.000000 10 C 4.220919 1.079537 4.574314 2.640203 0.000000 11 C 3.675422 4.021368 5.305191 4.659174 2.941881 12 H 2.130170 5.614929 4.306728 5.013079 4.659749 13 H 1.088843 5.939786 2.459858 4.305675 5.307548 14 H 4.601440 3.721990 6.003331 4.926072 2.699850 15 O 4.102554 4.892708 3.496842 3.559734 4.816124 16 O 3.510201 5.040769 4.377136 4.481539 4.442501 17 S 3.667445 4.340273 3.802979 3.560688 4.019909 18 H 4.920589 1.799906 5.561168 3.720235 1.080077 19 H 4.042756 5.101719 5.935735 5.613713 4.022260 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 1.080135 3.717330 5.561374 0.000000 15 O 5.768315 5.455619 4.541075 6.216439 0.000000 16 O 4.036816 3.759055 4.031018 4.598653 2.621027 17 S 4.570980 4.545258 4.288234 4.993958 1.408821 18 H 2.698734 4.924272 6.004104 2.080155 5.616535 19 H 1.080427 2.434883 4.763439 1.801185 6.429993 16 17 18 19 16 O 0.000000 17 S 1.407647 0.000000 18 H 4.858827 4.649632 0.000000 19 H 4.402119 5.194600 3.722290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191818 0.7366371 0.7213589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9824755353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.125005000862E-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 -0.000233276 -0.000029852 0.000247853 2 6 -0.000219777 -0.000018829 0.000240694 3 6 -0.000154571 -0.000006646 0.000168832 4 6 -0.000137958 -0.000000303 0.000129473 5 6 -0.000162224 -0.000006872 0.000147235 6 6 -0.000207704 -0.000017326 0.000198972 7 1 -0.000010854 -0.000000740 0.000013193 8 1 -0.000022737 -0.000003248 0.000024116 9 1 -0.000020302 -0.000001723 0.000023543 10 6 -0.000112714 -0.000004019 0.000132101 11 6 -0.000101453 0.000012979 0.000090815 12 1 -0.000012332 -0.000000057 0.000010225 13 1 -0.000019182 -0.000001680 0.000017496 14 1 -0.000006959 0.000001387 0.000006947 15 8 -0.000025405 0.000066926 -0.000030278 16 8 0.000572139 -0.000046492 -0.000507242 17 16 0.000886843 0.000054492 -0.000926871 18 1 -0.000003826 0.000000275 0.000007152 19 1 -0.000007708 0.000001730 0.000005744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926871 RMS 0.000219108 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 = 0.012171112 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 0.388282 -0.391359 1.909737 2 6 0 -0.139039 0.785506 1.519518 3 6 0 -1.269443 0.865415 0.577849 4 6 0 -1.812895 -0.419596 0.061850 5 6 0 -1.173664 -1.660138 0.535877 6 6 0 -0.141995 -1.650793 1.401655 7 1 0 -1.378718 2.999955 0.587464 8 1 0 1.222877 -0.445054 2.609167 9 1 0 0.245664 1.733143 1.898265 10 6 0 -1.763204 2.061735 0.216904 11 6 0 -2.838679 -0.479129 -0.803649 12 1 0 -1.576089 -2.593518 0.139819 13 1 0 0.329508 -2.569039 1.748217 14 1 0 -3.349265 0.390602 -1.190363 15 8 0 2.807493 0.630800 -0.334150 16 8 0 1.094048 -0.726900 -1.780848 17 16 0 1.658191 0.372175 -1.106497 18 1 0 -2.590418 2.186777 -0.466198 19 1 0 -3.235668 -1.406978 -1.189392 --------------------------------------------------------------------- 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 1.473860 0.000000 6 C 1.457915 2.439150 2.877690 2.470390 1.346848 7 H 4.046197 2.703574 2.137357 3.486848 4.664887 8 H 1.090245 2.134579 3.472066 3.963001 3.393872 9 H 2.129315 1.090625 2.189064 3.499195 3.922365 10 C 3.675902 2.442024 1.343601 2.486667 3.781751 11 C 4.217043 3.779480 2.485726 1.343453 2.441595 12 H 3.441056 3.922561 3.500017 2.188172 1.090874 13 H 2.184452 3.394821 3.965083 3.471862 2.134337 14 H 4.918470 4.219592 2.770863 2.141236 3.452344 15 O 3.454334 3.484547 4.184280 4.754801 4.674928 16 O 3.772415 3.834096 3.699325 3.455472 3.373525 17 S 3.360554 3.208868 3.413408 3.747049 3.853193 18 H 4.600490 3.451940 2.140328 2.770660 4.220201 19 H 4.875356 4.662005 3.486108 2.136542 2.700464 6 7 8 9 10 6 C 0.000000 7 H 4.880763 0.000000 8 H 2.185125 4.766934 0.000000 9 H 3.442082 2.441644 2.490958 0.000000 10 C 4.220761 1.079537 4.574232 2.640170 0.000000 11 C 3.675359 4.021282 5.305159 4.659148 2.941796 12 H 2.130161 5.614827 4.306714 5.013075 4.659650 13 H 1.088851 5.939619 2.459808 4.305615 5.307394 14 H 4.601351 3.721888 6.003269 4.926008 2.699755 15 O 4.113170 4.897614 3.511636 3.572367 4.821048 16 O 3.536906 5.060921 4.400939 4.506378 4.464458 17 S 3.691057 4.358617 3.829298 3.588324 4.038805 18 H 4.920426 1.799911 5.561081 3.720192 1.080068 19 H 4.042744 5.101621 5.935737 5.613703 4.022162 11 12 13 14 15 11 C 0.000000 12 H 2.637216 0.000000 13 H 4.573528 2.493761 0.000000 14 H 1.080128 3.717326 5.561304 0.000000 15 O 5.773355 5.462294 4.551442 6.220648 0.000000 16 O 4.059883 3.781911 4.053677 4.619580 2.621484 17 S 4.586750 4.561711 4.308774 5.008193 1.408652 18 H 2.698622 4.924159 6.003947 2.080026 5.619247 19 H 1.080417 2.434930 4.763445 1.801166 6.434576 16 17 18 19 16 O 0.000000 17 S 1.407471 0.000000 18 H 4.877818 4.664058 0.000000 19 H 4.422529 5.207890 3.722153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139278 0.7312178 0.7160367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5643430919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.126074212269E-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 -0.000223988 -0.000025025 0.000240023 2 6 -0.000217019 -0.000014363 0.000238628 3 6 -0.000147411 -0.000002847 0.000163404 4 6 -0.000124847 0.000003230 0.000119092 5 6 -0.000136418 -0.000002486 0.000124079 6 6 -0.000185345 -0.000011426 0.000177493 7 1 -0.000010844 -0.000000561 0.000012942 8 1 -0.000022552 -0.000002885 0.000023636 9 1 -0.000021122 -0.000001664 0.000024061 10 6 -0.000107104 -0.000000862 0.000126534 11 6 -0.000094904 0.000014656 0.000086976 12 1 -0.000009079 0.000000610 0.000007443 13 1 -0.000016482 -0.000001219 0.000015048 14 1 -0.000007354 0.000001563 0.000007431 15 8 -0.000041011 0.000057185 -0.000036635 16 8 0.000536240 -0.000057146 -0.000468216 17 16 0.000838574 0.000040866 -0.000873788 18 1 -0.000002635 0.000000420 0.000006719 19 1 -0.000006701 0.000001954 0.000005131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873788 RMS 0.000206182 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 = 0.013388116 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 = 10.91523 # 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 0.379426 -0.392080 1.919266 2 6 0 -0.147657 0.784904 1.529285 3 6 0 -1.275227 0.865291 0.584303 4 6 0 -1.817630 -0.419417 0.066459 5 6 0 -1.178776 -1.660148 0.540392 6 6 0 -0.149008 -1.651199 1.408403 7 1 0 -1.383714 2.999839 0.593766 8 1 0 1.212438 -0.446193 2.620483 9 1 0 0.235801 1.732318 1.909758 10 6 0 -1.767420 2.061817 0.221893 11 6 0 -2.842430 -0.478511 -0.800246 12 1 0 -1.580036 -2.593291 0.142634 13 1 0 0.322207 -2.569593 1.754985 14 1 0 -3.352897 0.391396 -1.186702 15 8 0 2.808422 0.633061 -0.333693 16 8 0 1.109666 -0.728743 -1.794546 17 16 0 1.669388 0.372345 -1.120127 18 1 0 -2.592421 2.187249 -0.463793 19 1 0 -3.238791 -1.406134 -1.187150 --------------------------------------------------------------------- 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 2.874142 2.525681 1.487561 0.000000 5 C 2.436655 2.831855 2.527662 1.473825 0.000000 6 C 1.457945 2.439101 2.877539 2.470303 1.346828 7 H 4.046075 2.703510 2.137324 3.486782 4.664797 8 H 1.090204 2.134519 3.471959 3.962962 3.393873 9 H 2.129269 1.090593 2.189012 3.499185 3.922375 10 C 3.675816 2.442010 1.343603 2.486605 3.781662 11 C 4.217057 3.779515 2.485740 1.343460 2.441581 12 H 3.441111 3.922591 3.499967 2.188145 1.090860 13 H 2.184451 3.394755 3.964937 3.471783 2.134310 14 H 4.918445 4.219598 2.770875 2.141232 3.452316 15 O 3.467962 3.497449 4.191997 4.761113 4.681943 16 O 3.799867 3.862621 3.726605 3.482540 3.399473 17 S 3.389138 3.239020 3.437854 3.767515 3.873034 18 H 4.600410 3.451927 2.140344 2.770591 4.220100 19 H 4.875409 4.662057 3.486115 2.136549 2.700478 6 7 8 9 10 6 C 0.000000 7 H 4.880602 0.000000 8 H 2.185112 4.766836 0.000000 9 H 3.442037 2.441572 2.490956 0.000000 10 C 4.220610 1.079539 4.574155 2.640142 0.000000 11 C 3.675302 4.021199 5.305128 4.659119 2.941715 12 H 2.130153 5.614727 4.306702 5.013072 4.659552 13 H 1.088858 5.939458 2.459761 4.305562 5.307247 14 H 4.601268 3.721791 6.003208 4.925941 2.699665 15 O 4.123001 4.902635 3.526912 3.586059 4.825801 16 O 3.562873 5.081663 4.425254 4.532365 4.486744 17 S 3.714130 4.377509 3.856290 3.617306 4.057953 18 H 4.920270 1.799918 5.561000 3.720153 1.080058 19 H 4.042735 5.101525 5.935739 5.613689 4.022066 11 12 13 14 15 11 C 0.000000 12 H 2.637224 0.000000 13 H 4.573484 2.493746 0.000000 14 H 1.080122 3.717328 5.561238 0.000000 15 O 5.778010 5.467614 4.560793 6.224780 0.000000 16 O 4.082929 3.803118 4.075290 4.640976 2.621903 17 S 4.602476 4.576934 4.328529 5.022763 1.408493 18 H 2.698515 4.924047 6.003797 2.079907 5.621524 19 H 1.080407 2.434981 4.763455 1.801147 6.438594 16 17 18 19 16 O 0.000000 17 S 1.407310 0.000000 18 H 4.896872 4.678426 0.000000 19 H 4.442620 5.220891 3.722021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087430 0.7259017 0.7107658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1523765798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.127079437836E-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 -0.000214797 -0.000020872 0.000231602 2 6 -0.000213414 -0.000010408 0.000235231 3 6 -0.000140328 0.000000543 0.000157896 4 6 -0.000112803 0.000006327 0.000109627 5 6 -0.000113263 0.000001508 0.000103562 6 6 -0.000164862 -0.000005833 0.000157961 7 1 -0.000010811 -0.000000440 0.000012631 8 1 -0.000022364 -0.000002608 0.000022977 9 1 -0.000021820 -0.000001806 0.000024247 10 6 -0.000101757 0.000001986 0.000121191 11 6 -0.000088909 0.000016160 0.000083373 12 1 -0.000006117 0.000001459 0.000005132 13 1 -0.000014048 -0.000000688 0.000012855 14 1 -0.000007623 0.000001616 0.000007862 15 8 -0.000054878 0.000048938 -0.000042621 16 8 0.000504461 -0.000065551 -0.000434247 17 16 0.000790631 0.000026914 -0.000820323 18 1 -0.000001500 0.000000543 0.000006433 19 1 -0.000005798 0.000002209 0.000004612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820323 RMS 0.000193891 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 = 0.014623093 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 = 11.21844 # 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 0.370426 -0.392656 1.929036 2 6 0 -0.156630 0.784430 1.539513 3 6 0 -1.281093 0.865295 0.590909 4 6 0 -1.822190 -0.419110 0.070955 5 6 0 -1.183303 -1.659994 0.544341 6 6 0 -0.155612 -1.651434 1.414789 7 1 0 -1.388934 2.999842 0.600355 8 1 0 1.201637 -0.447186 2.632293 9 1 0 0.225190 1.731602 1.922140 10 6 0 -1.771674 2.062022 0.226977 11 6 0 -2.846160 -0.477793 -0.796768 12 1 0 -1.582957 -2.592874 0.144394 13 1 0 0.315587 -2.569951 1.761090 14 1 0 -3.356846 0.392260 -1.182588 15 8 0 2.809027 0.635242 -0.333322 16 8 0 1.125303 -0.730953 -1.808099 17 16 0 1.680509 0.372297 -1.133783 18 1 0 -2.594232 2.187844 -0.461551 19 1 0 -3.241703 -1.405184 -1.185033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.469926 1.473365 0.000000 4 C 2.874148 2.525719 1.487560 0.000000 5 C 2.436718 2.831895 2.527611 1.473793 0.000000 6 C 1.457973 2.439054 2.877396 2.470221 1.346811 7 H 4.045959 2.703450 2.137291 3.486719 4.664708 8 H 1.090163 2.134464 3.471858 3.962924 3.393874 9 H 2.129228 1.090562 2.188961 3.499174 3.922385 10 C 3.675737 2.441999 1.343605 2.486546 3.781575 11 C 4.217069 3.779547 2.485753 1.343465 2.441570 12 H 3.441164 3.922620 3.499919 2.188122 1.090847 13 H 2.184451 3.394695 3.964798 3.471709 2.134284 14 H 4.918419 4.219598 2.770885 2.141228 3.452292 15 O 3.481610 3.510682 4.199548 4.766893 4.687974 16 O 3.827591 3.891817 3.754196 3.509388 3.424434 17 S 3.417942 3.269777 3.462470 3.787693 3.892008 18 H 4.600335 3.451917 2.140361 2.770527 4.220000 19 H 4.875460 4.662106 3.486121 2.136554 2.700495 6 7 8 9 10 6 C 0.000000 7 H 4.880446 0.000000 8 H 2.185098 4.766742 0.000000 9 H 3.441997 2.441505 2.490960 0.000000 10 C 4.220463 1.079540 4.574084 2.640118 0.000000 11 C 3.675249 4.021120 5.305096 4.659085 2.941638 12 H 2.130147 5.614626 4.306691 5.013070 4.659453 13 H 1.088865 5.939301 2.459717 4.305516 5.307103 14 H 4.601190 3.721700 6.003145 4.925866 2.699583 15 O 4.132053 4.907746 3.542629 3.600740 4.830369 16 O 3.588179 5.103026 4.450104 4.559502 4.509404 17 S 3.736582 4.396898 3.883838 3.647510 4.077304 18 H 4.920119 1.799924 5.560924 3.720119 1.080048 19 H 4.042730 5.101433 5.935740 5.613671 4.021975 11 12 13 14 15 11 C 0.000000 12 H 2.637240 0.000000 13 H 4.573445 2.493733 0.000000 14 H 1.080116 3.717336 5.561178 0.000000 15 O 5.782280 5.471606 4.569142 6.228827 0.000000 16 O 4.106019 3.822781 4.095932 4.662889 2.622286 17 S 4.618113 4.590881 4.347427 5.037631 1.408343 18 H 2.698418 4.923933 6.003649 2.079807 5.623365 19 H 1.080397 2.435040 4.763469 1.801130 6.442056 16 17 18 19 16 O 0.000000 17 S 1.407166 0.000000 18 H 4.916047 4.692710 0.000000 19 H 4.462459 5.233569 3.721895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036385 0.7206905 0.7055525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7467379294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\IRC.chk" B after Tr= -0.000471 0.000009 0.000502 Rot= 1.000000 -0.000028 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128024748928E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205466 -0.000017346 0.000222339 2 6 -0.000208774 -0.000006946 0.000230309 3 6 -0.000133254 0.000003528 0.000152166 4 6 -0.000101756 0.000008999 0.000100935 5 6 -0.000092631 0.000005148 0.000085455 6 6 -0.000146063 -0.000000550 0.000140117 7 1 -0.000010751 -0.000000370 0.000012260 8 1 -0.000022136 -0.000002408 0.000022122 9 1 -0.000022362 -0.000002128 0.000024094 10 6 -0.000096665 0.000004547 0.000116026 11 6 -0.000083422 0.000017480 0.000079940 12 1 -0.000003448 0.000002466 0.000003257 13 1 -0.000011861 -0.000000094 0.000010892 14 1 -0.000007767 0.000001550 0.000008241 15 8 -0.000066874 0.000042003 -0.000048215 16 8 0.000476253 -0.000071877 -0.000404350 17 16 0.000742428 0.000012864 -0.000766044 18 1 -0.000000449 0.000000647 0.000006277 19 1 -0.000005001 0.000002488 0.000004179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766044 RMS 0.000182026 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 = 0.015881090 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 = 11.52165 # 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 0.361307 -0.393090 1.939008 2 6 0 -0.165927 0.784080 1.550152 3 6 0 -1.287031 0.865428 0.597654 4 6 0 -1.826581 -0.418671 0.075342 5 6 0 -1.187260 -1.659672 0.547747 6 6 0 -0.161809 -1.651497 1.420811 7 1 0 -1.394370 2.999967 0.607223 8 1 0 1.190511 -0.448037 2.644538 9 1 0 0.213881 1.730991 1.935339 10 6 0 -1.775970 2.062353 0.232159 11 6 0 -2.849876 -0.476973 -0.793209 12 1 0 -1.584892 -2.592263 0.145151 13 1 0 0.309638 -2.570110 1.766542 14 1 0 -3.361109 0.393195 -1.178028 15 8 0 2.809307 0.637362 -0.333049 16 8 0 1.141018 -0.733516 -1.821576 17 16 0 1.691514 0.372011 -1.147398 18 1 0 -2.595874 2.188566 -0.459441 19 1 0 -3.244423 -1.404128 -1.183022 --------------------------------------------------------------------- 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 2.874154 2.525756 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 4.045849 2.703395 2.137258 3.486659 4.664619 8 H 1.090124 2.134412 3.471763 3.962887 3.393875 9 H 2.129194 1.090534 2.188912 3.499160 3.922397 10 C 3.675662 2.441992 1.343606 2.486490 3.781487 11 C 4.217078 3.779573 2.485764 1.343470 2.441563 12 H 3.441217 3.922649 3.499872 2.188102 1.090835 13 H 2.184452 3.394639 3.964666 3.471640 2.134260 14 H 4.918389 4.219591 2.770894 2.141224 3.452272 15 O 3.495251 3.524201 4.206924 4.772153 4.693050 16 O 3.855623 3.921703 3.782157 3.536109 3.448526 17 S 3.446844 3.301010 3.487176 3.807527 3.910063 18 H 4.600264 3.451911 2.140377 2.770468 4.219900 19 H 4.875506 4.662149 3.486126 2.136558 2.700515 6 7 8 9 10 6 C 0.000000 7 H 4.880292 0.000000 8 H 2.185084 4.766654 0.000000 9 H 3.441962 2.441447 2.490970 0.000000 10 C 4.220319 1.079542 4.574018 2.640100 0.000000 11 C 3.675200 4.021047 5.305061 4.659043 2.941569 12 H 2.130144 5.614521 4.306681 5.013071 4.659349 13 H 1.088872 5.939143 2.459676 4.305477 5.306958 14 H 4.601114 3.721619 6.003077 4.925780 2.699515 15 O 4.140342 4.912934 3.558739 3.616331 4.834751 16 O 3.612910 5.125051 4.475503 4.587787 4.532496 17 S 3.758335 4.416733 3.911811 3.678789 4.096813 18 H 4.919970 1.799932 5.560852 3.720090 1.080038 19 H 4.042728 5.101346 5.935737 5.613645 4.021888 11 12 13 14 15 11 C 0.000000 12 H 2.637263 0.000000 13 H 4.573410 2.493721 0.000000 14 H 1.080110 3.717353 5.561121 0.000000 15 O 5.786177 5.474316 4.576517 6.232788 0.000000 16 O 4.129235 3.841034 4.115685 4.685379 2.622634 17 S 4.633621 4.603524 4.365398 5.052761 1.408203 18 H 2.698336 4.923814 6.003499 2.079738 5.624784 19 H 1.080388 2.435109 4.763486 1.801114 6.444982 16 17 18 19 16 O 0.000000 17 S 1.407037 0.000000 18 H 4.935417 4.706894 0.000000 19 H 4.482138 5.245895 3.721779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986273 0.7155839 0.7004012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3474777481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.128913023531E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.45D-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 -0.000195825 -0.000014385 0.000212081 2 6 -0.000203004 -0.000003957 0.000223805 3 6 -0.000126150 0.000006117 0.000146121 4 6 -0.000091641 0.000011268 0.000092897 5 6 -0.000074391 0.000008458 0.000069539 6 6 -0.000128775 0.000004410 0.000123740 7 1 -0.000010659 -0.000000345 0.000011832 8 1 -0.000021829 -0.000002276 0.000021065 9 1 -0.000022724 -0.000002600 0.000023606 10 6 -0.000091818 0.000006833 0.000110996 11 6 -0.000078388 0.000018609 0.000076621 12 1 -0.000001072 0.000003595 0.000001780 13 1 -0.000009903 0.000000552 0.000009129 14 1 -0.000007793 0.000001376 0.000008562 15 8 -0.000076854 0.000036200 -0.000053352 16 8 0.000451101 -0.000076319 -0.000377668 17 16 0.000693537 -0.000001052 -0.000710810 18 1 0.000000492 0.000000739 0.000006234 19 1 -0.000004304 0.000002778 0.000003821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710810 RMS 0.000170436 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 = 0.017169351 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 = 11.82486 # 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 0.352096 -0.393384 1.949141 2 6 0 -0.175517 0.783852 1.561153 3 6 0 -1.293037 0.865690 0.604523 4 6 0 -1.830812 -0.418100 0.079625 5 6 0 -1.190672 -1.659178 0.550632 6 6 0 -0.167603 -1.651386 1.426469 7 1 0 -1.400017 3.000213 0.614363 8 1 0 1.179103 -0.448750 2.657153 9 1 0 0.201924 1.730481 1.949274 10 6 0 -1.780313 2.062810 0.237444 11 6 0 -2.853590 -0.476050 -0.789565 12 1 0 -1.585887 -2.591451 0.144965 13 1 0 0.304348 -2.570067 1.771356 14 1 0 -3.365686 0.394200 -1.173033 15 8 0 2.809269 0.639443 -0.332888 16 8 0 1.156880 -0.736418 -1.835046 17 16 0 1.702360 0.371468 -1.160905 18 1 0 -2.597375 2.189418 -0.457424 19 1 0 -3.246975 -1.402965 -1.181097 --------------------------------------------------------------------- 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 2.525790 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 2.703344 2.137225 3.486602 4.664527 8 H 1.090086 2.134366 3.471674 3.962850 3.393876 9 H 2.129167 1.090507 2.188865 3.499144 3.922411 10 C 3.675590 2.441989 1.343607 2.486437 3.781396 11 C 4.217080 3.779591 2.485775 1.343475 2.441560 12 H 3.441269 3.922678 3.499826 2.188084 1.090823 13 H 2.184453 3.394588 3.964539 3.471574 2.134238 14 H 4.918350 4.219572 2.770899 2.141220 3.452256 15 O 3.508858 3.537964 4.214124 4.776915 4.697211 16 O 3.883996 3.952299 3.810557 3.562807 3.471879 17 S 3.475715 3.332579 3.511893 3.826962 3.927151 18 H 4.600195 3.451908 2.140393 2.770413 4.219796 19 H 4.875547 4.662184 3.486131 2.136562 2.700540 6 7 8 9 10 6 C 0.000000 7 H 4.880137 0.000000 8 H 2.185070 4.766570 0.000000 9 H 3.441932 2.441398 2.490987 0.000000 10 C 4.220173 1.079545 4.573955 2.640089 0.000000 11 C 3.675153 4.020982 5.305019 4.658990 2.941510 12 H 2.130142 5.614409 4.306672 5.013073 4.659238 13 H 1.088880 5.938982 2.459638 4.305445 5.306811 14 H 4.601040 3.721552 6.002999 4.925677 2.699466 15 O 4.147891 4.918191 3.575185 3.632750 4.838958 16 O 3.637156 5.147790 4.501455 4.617208 4.556095 17 S 3.779313 4.436960 3.940066 3.710989 4.116434 18 H 4.919819 1.799940 5.560782 3.720067 1.080029 19 H 4.042728 5.101266 5.935727 5.613610 4.021810 11 12 13 14 15 11 C 0.000000 12 H 2.637297 0.000000 13 H 4.573379 2.493711 0.000000 14 H 1.080105 3.717380 5.561066 0.000000 15 O 5.789719 5.475803 4.582950 6.236670 0.000000 16 O 4.152673 3.858025 4.134636 4.708520 2.622949 17 S 4.648964 4.614841 4.382377 5.068112 1.408072 18 H 2.698274 4.923686 6.003345 2.079713 5.625809 19 H 1.080379 2.435190 4.763507 1.801099 6.447401 16 17 18 19 16 O 0.000000 17 S 1.406922 0.000000 18 H 4.955077 4.720969 0.000000 19 H 4.501763 5.257846 3.721679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937238 0.7105796 0.6953146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9545578605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.129746262024E-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 -0.000185773 -0.000011925 0.000200783 2 6 -0.000196091 -0.000001413 0.000215760 3 6 -0.000119009 0.000008323 0.000139729 4 6 -0.000082390 0.000013152 0.000085417 5 6 -0.000058411 0.000011464 0.000055601 6 6 -0.000112841 0.000009030 0.000108645 7 1 -0.000010532 -0.000000357 0.000011351 8 1 -0.000021419 -0.000002201 0.000019818 9 1 -0.000022892 -0.000003191 0.000022810 10 6 -0.000087214 0.000008860 0.000106072 11 6 -0.000073753 0.000019548 0.000073366 12 1 0.000001009 0.000004807 0.000000657 13 1 -0.000008155 0.000001238 0.000007546 14 1 -0.000007706 0.000001103 0.000008825 15 8 -0.000084763 0.000031348 -0.000057991 16 8 0.000428577 -0.000078981 -0.000353411 17 16 0.000643755 -0.000014699 -0.000654782 18 1 0.000001310 0.000000822 0.000006274 19 1 -0.000003702 0.000003072 0.000003528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654782 RMS 0.000159033 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 = 0.018506984 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 = 12.12807 # 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 0.342820 -0.393538 1.959386 2 6 0 -0.185365 0.783743 1.572463 3 6 0 -1.299108 0.866083 0.611504 4 6 0 -1.834897 -0.417393 0.083810 5 6 0 -1.193562 -1.658506 0.553021 6 6 0 -0.172999 -1.651098 1.431760 7 1 0 -1.405872 3.000582 0.621771 8 1 0 1.167461 -0.449331 2.670062 9 1 0 0.189376 1.730066 1.963865 10 6 0 -1.784716 2.063395 0.242845 11 6 0 -2.857315 -0.475024 -0.785830 12 1 0 -1.585998 -2.590430 0.143895 13 1 0 0.299701 -2.569818 1.775541 14 1 0 -3.370578 0.395275 -1.167611 15 8 0 2.808923 0.641504 -0.332853 16 8 0 1.172968 -0.739652 -1.848575 17 16 0 1.713006 0.370651 -1.174237 18 1 0 -2.598770 2.190403 -0.455457 19 1 0 -3.249385 -1.401691 -1.179237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.469688 1.473311 0.000000 4 C 2.874162 2.525821 1.487562 0.000000 5 C 2.436899 2.832015 2.527471 1.473713 0.000000 6 C 1.458052 2.438935 2.877002 2.470000 1.346769 7 H 4.045639 2.703299 2.137192 3.486548 4.664430 8 H 1.090049 2.134323 3.471590 3.962811 3.393877 9 H 2.129145 1.090483 2.188819 3.499124 3.922426 10 C 3.675520 2.441990 1.343608 2.486387 3.781299 11 C 4.217074 3.779597 2.485783 1.343478 2.441562 12 H 3.441320 3.922706 3.499778 2.188070 1.090812 13 H 2.184456 3.394540 3.964415 3.471512 2.134217 14 H 4.918298 4.219537 2.770902 2.141214 3.452243 15 O 3.522404 3.551932 4.221156 4.781206 4.700501 16 O 3.912736 3.983629 3.839470 3.589597 3.494627 17 S 3.504424 3.364346 3.536545 3.845947 3.943227 18 H 4.600127 3.451908 2.140409 2.770363 4.219685 19 H 4.875578 4.662209 3.486135 2.136564 2.700570 6 7 8 9 10 6 C 0.000000 7 H 4.879978 0.000000 8 H 2.185056 4.766491 0.000000 9 H 3.441906 2.441362 2.491010 0.000000 10 C 4.220025 1.079549 4.573896 2.640087 0.000000 11 C 3.675106 4.020927 5.304966 4.658923 2.941464 12 H 2.130143 5.614288 4.306665 5.013076 4.659117 13 H 1.088888 5.938815 2.459601 4.305419 5.306657 14 H 4.600965 3.721502 6.002907 4.925554 2.699439 15 O 4.154725 4.923520 3.591910 3.649918 4.843007 16 O 3.661005 5.171303 4.527957 4.647758 4.580284 17 S 3.799435 4.457531 3.968454 3.743947 4.136129 18 H 4.919663 1.799948 5.560716 3.720052 1.080019 19 H 4.042729 5.101194 5.935707 5.613561 4.021740 11 12 13 14 15 11 C 0.000000 12 H 2.637343 0.000000 13 H 4.573350 2.493704 0.000000 14 H 1.080099 3.717419 5.561013 0.000000 15 O 5.792933 5.476131 4.588475 6.240487 0.000000 16 O 4.176438 3.873914 4.152868 4.732397 2.623233 17 S 4.664103 4.624813 4.398293 5.083648 1.407950 18 H 2.698238 4.923545 6.003181 2.079744 5.626478 19 H 1.080371 2.435289 4.763533 1.801086 6.449349 16 17 18 19 16 O 0.000000 17 S 1.406821 0.000000 18 H 4.975139 4.734929 0.000000 19 H 4.521450 5.269397 3.721599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889434 0.7056740 0.6902946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5678881857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.130525915707E-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 -0.000009903 0.000188493 2 6 -0.000188092 0.000000714 0.000206315 3 6 -0.000111858 0.000010156 0.000132997 4 6 -0.000073954 0.000014676 0.000078422 5 6 -0.000044546 0.000014180 0.000043445 6 6 -0.000098134 0.000013301 0.000094689 7 1 -0.000010370 -0.000000400 0.000010827 8 1 -0.000020890 -0.000002171 0.000018407 9 1 -0.000022862 -0.000003872 0.000021742 10 6 -0.000082841 0.000010644 0.000101228 11 6 -0.000069464 0.000020301 0.000070136 12 1 0.000002798 0.000006063 -0.000000152 13 1 -0.000006601 0.000001951 0.000006122 14 1 -0.000007512 0.000000744 0.000009028 15 8 -0.000090554 0.000027278 -0.000062045 16 8 0.000408323 -0.000079921 -0.000330864 17 16 0.000593038 -0.000028003 -0.000598451 18 1 0.000001991 0.000000899 0.000006374 19 1 -0.000003187 0.000003364 0.000003289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598451 RMS 0.000147792 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 = 0.019901175 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 0.333511 -0.393556 1.969693 2 6 0 -0.195442 0.783752 1.584030 3 6 0 -1.305242 0.866607 0.618586 4 6 0 -1.838848 -0.416548 0.087903 5 6 0 -1.195959 -1.657652 0.554935 6 6 0 -0.178000 -1.650630 1.436677 7 1 0 -1.411940 3.001074 0.629446 8 1 0 1.155637 -0.449784 2.683187 9 1 0 0.176291 1.729741 1.979029 10 6 0 -1.789191 2.064111 0.248371 11 6 0 -2.861065 -0.473891 -0.781995 12 1 0 -1.585279 -2.589191 0.142000 13 1 0 0.295689 -2.569357 1.779101 14 1 0 -3.375787 0.396418 -1.161769 15 8 0 2.808285 0.643563 -0.332958 16 8 0 1.189365 -0.743211 -1.862220 17 16 0 1.723406 0.369542 -1.187330 18 1 0 -2.600098 2.191526 -0.453494 19 1 0 -3.251678 -1.400305 -1.177422 --------------------------------------------------------------------- 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 2.874162 2.525847 1.487564 0.000000 5 C 2.436957 2.832054 2.527426 1.473691 0.000000 6 C 1.458076 2.438900 2.876879 2.469932 1.346758 7 H 4.045538 2.703260 2.137159 3.486497 4.664325 8 H 1.090013 2.134285 3.471511 3.962770 3.393878 9 H 2.129130 1.090460 2.188776 3.499099 3.922441 10 C 3.675451 2.441995 1.343607 2.486339 3.781194 11 C 4.217056 3.779589 2.485790 1.343480 2.441568 12 H 3.441370 3.922734 3.499728 2.188058 1.090802 13 H 2.184460 3.394496 3.964294 3.471453 2.134198 14 H 4.918232 4.219483 2.770902 2.141209 3.452235 15 O 3.535862 3.566072 4.228036 4.785060 4.702968 16 O 3.941866 4.015713 3.868976 3.616596 3.516903 17 S 3.532835 3.396171 3.561055 3.864429 3.958243 18 H 4.600059 3.451913 2.140425 2.770318 4.219562 19 H 4.875598 4.662221 3.486137 2.136566 2.700606 6 7 8 9 10 6 C 0.000000 7 H 4.879814 0.000000 8 H 2.185042 4.766416 0.000000 9 H 3.441886 2.441340 2.491041 0.000000 10 C 4.219870 1.079554 4.573840 2.640094 0.000000 11 C 3.675059 4.020884 5.304901 4.658839 2.941432 12 H 2.130145 5.614153 4.306660 5.013080 4.658982 13 H 1.088896 5.938637 2.459568 4.305400 5.306494 14 H 4.600887 3.721475 6.002795 4.925405 2.699441 15 O 4.160868 4.928932 3.608847 3.667759 4.846925 16 O 3.684537 5.195658 4.554994 4.679424 4.605154 17 S 3.818619 4.478395 3.996818 3.777504 4.155856 18 H 4.919498 1.799957 5.560650 3.720047 1.080009 19 H 4.042731 5.101132 5.935674 5.613497 4.021683 11 12 13 14 15 11 C 0.000000 12 H 2.637402 0.000000 13 H 4.573324 2.493699 0.000000 14 H 1.080095 3.717471 5.560960 0.000000 15 O 5.795849 5.475371 4.593124 6.244257 0.000000 16 O 4.200643 3.888855 4.170454 4.757099 2.623488 17 S 4.679001 4.633424 4.413073 5.099327 1.407836 18 H 2.698233 4.923385 6.003005 2.079846 5.626839 19 H 1.080363 2.435407 4.763562 1.801073 6.450866 16 17 18 19 16 O 0.000000 17 S 1.406733 0.000000 18 H 4.995720 4.748770 0.000000 19 H 4.541320 5.280523 3.721543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843026 0.7008627 0.6853431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1873732261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.131253190801E-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 -0.000164398 -0.000008246 0.000175340 2 6 -0.000179130 0.000002448 0.000195686 3 6 -0.000104740 0.000011627 0.000125976 4 6 -0.000066283 0.000015862 0.000071863 5 6 -0.000032649 0.000016623 0.000032869 6 6 -0.000084556 0.000017212 0.000081774 7 1 -0.000010175 -0.000000468 0.000010266 8 1 -0.000020236 -0.000002175 0.000016862 9 1 -0.000022643 -0.000004620 0.000020443 10 6 -0.000078699 0.000012194 0.000096462 11 6 -0.000065473 0.000020873 0.000066904 12 1 0.000004305 0.000007330 -0.000000693 13 1 -0.000005224 0.000002682 0.000004840 14 1 -0.000007221 0.000000310 0.000009173 15 8 -0.000094252 0.000023833 -0.000065430 16 8 0.000390038 -0.000079139 -0.000309395 17 16 0.000541559 -0.000040965 -0.000542544 18 1 0.000002528 0.000000971 0.000006509 19 1 -0.000002752 0.000003648 0.000003095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542544 RMS 0.000136741 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 = 0.021366392 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 0.324200 -0.393438 1.980010 2 6 0 -0.205714 0.783875 1.595803 3 6 0 -1.311439 0.867265 0.625760 4 6 0 -1.842682 -0.415561 0.091911 5 6 0 -1.197885 -1.656609 0.556394 6 6 0 -0.182607 -1.649978 1.441208 7 1 0 -1.418225 3.001690 0.637390 8 1 0 1.143689 -0.450114 2.696444 9 1 0 0.162721 1.729500 1.994688 10 6 0 -1.793757 2.064959 0.254038 11 6 0 -2.864856 -0.472651 -0.778056 12 1 0 -1.583786 -2.587723 0.139337 13 1 0 0.292304 -2.568679 1.782033 14 1 0 -3.381317 0.397631 -1.155514 15 8 0 2.807374 0.645635 -0.333219 16 8 0 1.206155 -0.747095 -1.876033 17 16 0 1.733513 0.368126 -1.200117 18 1 0 -2.601402 2.192790 -0.451488 19 1 0 -3.253884 -1.398804 -1.175633 --------------------------------------------------------------------- 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 2.874158 2.525867 1.487567 0.000000 5 C 2.437012 2.832091 2.527379 1.473671 0.000000 6 C 1.458100 2.438868 2.876757 2.469865 1.346748 7 H 4.045438 2.703228 2.137127 3.486448 4.664211 8 H 1.089978 2.134251 3.471437 3.962726 3.393879 9 H 2.129121 1.090440 2.188736 3.499070 3.922458 10 C 3.675382 2.442005 1.343606 2.486294 3.781077 11 C 4.217023 3.779564 2.485795 1.343482 2.441578 12 H 3.441421 3.922761 3.499674 2.188050 1.090793 13 H 2.184465 3.394455 3.964174 3.471397 2.134181 14 H 4.918145 4.219406 2.770899 2.141202 3.452231 15 O 3.549204 3.580354 4.234782 4.788516 4.704661 16 O 3.971396 4.048567 3.899155 3.643916 3.538831 17 S 3.560807 3.427917 3.585345 3.882354 3.972150 18 H 4.599989 3.451921 2.140440 2.770277 4.219426 19 H 4.875605 4.662219 3.486140 2.136568 2.700649 6 7 8 9 10 6 C 0.000000 7 H 4.879641 0.000000 8 H 2.185029 4.766346 0.000000 9 H 3.441870 2.441335 2.491079 0.000000 10 C 4.219707 1.079560 4.573786 2.640113 0.000000 11 C 3.675010 4.020855 5.304818 4.658734 2.941417 12 H 2.130149 5.614001 4.306656 5.013086 4.658829 13 H 1.088905 5.938446 2.459537 4.305387 5.306319 14 H 4.600805 3.721473 6.002660 4.925226 2.699476 15 O 4.166344 4.934447 3.625930 3.686205 4.850748 16 O 3.707823 5.220926 4.582538 4.712193 4.630802 17 S 3.836777 4.499505 4.024996 3.811497 4.175576 18 H 4.919323 1.799967 5.560586 3.720052 1.079999 19 H 4.042732 5.101082 5.935624 5.613413 4.021639 11 12 13 14 15 11 C 0.000000 12 H 2.637476 0.000000 13 H 4.573298 2.493698 0.000000 14 H 1.080090 3.717538 5.560905 0.000000 15 O 5.798503 5.473591 4.596921 6.248005 0.000000 16 O 4.225400 3.902999 4.187451 4.782723 2.623714 17 S 4.693617 4.640652 4.426638 5.115109 1.407729 18 H 2.698265 4.923203 6.002811 2.080029 5.626947 19 H 1.080356 2.435549 4.763596 1.801061 6.451994 16 17 18 19 16 O 0.000000 17 S 1.406658 0.000000 18 H 5.016946 4.762492 0.000000 19 H 4.561494 5.291197 3.721514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798188 0.6961416 0.6804620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8129495704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\IRC.chk" B after Tr= -0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 0.000024 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.131929303280E-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 -0.000153217 -0.000006895 0.000161518 2 6 -0.000169371 0.000003809 0.000184134 3 6 -0.000097705 0.000012752 0.000118737 4 6 -0.000059328 0.000016723 0.000065700 5 6 -0.000022580 0.000018809 0.000023694 6 6 -0.000072017 0.000020759 0.000069832 7 1 -0.000009950 -0.000000561 0.000009677 8 1 -0.000019457 -0.000002206 0.000015225 9 1 -0.000022250 -0.000005414 0.000018962 10 6 -0.000074795 0.000013534 0.000091779 11 6 -0.000061742 0.000021274 0.000063664 12 1 0.000005542 0.000008579 -0.000001009 13 1 -0.000004014 0.000003425 0.000003687 14 1 -0.000006840 -0.000000189 0.000009263 15 8 -0.000095923 0.000020898 -0.000068039 16 8 0.000373448 -0.000076596 -0.000288449 17 16 0.000489661 -0.000053662 -0.000487975 18 1 0.000002921 0.000001042 0.000006663 19 1 -0.000002385 0.000003920 0.000002934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489661 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 = 0.022923074 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 0.314924 -0.393183 1.990280 2 6 0 -0.216150 0.784112 1.607731 3 6 0 -1.317702 0.868058 0.633014 4 6 0 -1.846413 -0.414428 0.095837 5 6 0 -1.199367 -1.655368 0.557413 6 6 0 -0.186818 -1.649136 1.445339 7 1 0 -1.424738 3.002433 0.645609 8 1 0 1.131676 -0.450323 2.709744 9 1 0 0.148720 1.729339 2.010765 10 6 0 -1.798433 2.065942 0.259862 11 6 0 -2.868704 -0.471299 -0.774007 12 1 0 -1.581571 -2.586015 0.135955 13 1 0 0.289545 -2.567776 1.784328 14 1 0 -3.387173 0.398912 -1.148852 15 8 0 2.806212 0.647733 -0.333652 16 8 0 1.223421 -0.751305 -1.890052 17 16 0 1.743279 0.366386 -1.212536 18 1 0 -2.602729 2.194203 -0.449388 19 1 0 -3.256027 -1.397182 -1.173853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.469487 1.473275 0.000000 4 C 2.874150 2.525881 1.487569 0.000000 5 C 2.437067 2.832128 2.527329 1.473652 0.000000 6 C 1.458123 2.438837 2.876636 2.469800 1.346739 7 H 4.045339 2.703204 2.137095 3.486402 4.664084 8 H 1.089944 2.134221 3.471367 3.962677 3.393880 9 H 2.129118 1.090422 2.188698 3.499034 3.922476 10 C 3.675312 2.442019 1.343604 2.486251 3.780948 11 C 4.216974 3.779521 2.485798 1.343482 2.441594 12 H 3.441471 3.922787 3.499616 2.188045 1.090784 13 H 2.184471 3.394417 3.964053 3.471343 2.134167 14 H 4.918037 4.219303 2.770894 2.141195 3.452231 15 O 3.562398 3.594751 4.241421 4.791613 4.705628 16 O 4.001323 4.082200 3.930076 3.671664 3.560521 17 S 3.588199 3.459446 3.609340 3.899666 3.984893 18 H 4.599917 3.451934 2.140455 2.770241 4.219273 19 H 4.875596 4.662199 3.486141 2.136570 2.700702 6 7 8 9 10 6 C 0.000000 7 H 4.879458 0.000000 8 H 2.185017 4.766281 0.000000 9 H 3.441858 2.441349 2.491125 0.000000 10 C 4.219533 1.079566 4.573735 2.640145 0.000000 11 C 3.674957 4.020842 5.304715 4.658607 2.941422 12 H 2.130156 5.613831 4.306655 5.013093 4.658657 13 H 1.088914 5.938238 2.459509 4.305381 5.306128 14 H 4.600717 3.721500 6.002496 4.925013 2.699548 15 O 4.171168 4.940091 3.643084 3.705189 4.854516 16 O 3.730912 5.247178 4.610545 4.746046 4.657318 17 S 3.853817 4.520816 4.052821 3.845768 4.195255 18 H 4.919132 1.799977 5.560522 3.720069 1.079990 19 H 4.042733 5.101046 5.935554 5.613308 4.021610 11 12 13 14 15 11 C 0.000000 12 H 2.637568 0.000000 13 H 4.573273 2.493700 0.000000 14 H 1.080087 3.717623 5.560849 0.000000 15 O 5.800932 5.470858 4.599885 6.251758 0.000000 16 O 4.250817 3.916483 4.203897 4.809361 2.623912 17 S 4.707909 4.646474 4.438901 5.130950 1.407629 18 H 2.698337 4.922994 6.002597 2.080306 5.626864 19 H 1.080349 2.435718 4.763633 1.801049 6.452778 16 17 18 19 16 O 0.000000 17 S 1.406596 0.000000 18 H 5.038943 4.776095 0.000000 19 H 4.582089 5.301389 3.721518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755106 0.6915071 0.6756540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4446364711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.132555665123E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141876 -0.000005789 0.000147252 2 6 -0.000158986 0.000004811 0.000171955 3 6 -0.000090848 0.000013544 0.000111381 4 6 -0.000053040 0.000017279 0.000059905 5 6 -0.000014186 0.000020753 0.000015741 6 6 -0.000060466 0.000023945 0.000058844 7 1 -0.000009709 -0.000000673 0.000009080 8 1 -0.000018565 -0.000002253 0.000013539 9 1 -0.000021707 -0.000006237 0.000017351 10 6 -0.000071121 0.000014662 0.000087192 11 6 -0.000058235 0.000021515 0.000060414 12 1 0.000006525 0.000009790 -0.000001142 13 1 -0.000002958 0.000004175 0.000002648 14 1 -0.000006384 -0.000000748 0.000009313 15 8 -0.000095736 0.000018340 -0.000069802 16 8 0.000358309 -0.000072202 -0.000267524 17 16 0.000437883 -0.000066203 -0.000435746 18 1 0.000003176 0.000001112 0.000006803 19 1 -0.000002074 0.000004180 0.000002796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437883 RMS 0.000115520 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 = 0.024622400 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 = 13.34091 # 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 0.305720 -0.392791 2.000443 2 6 0 -0.226719 0.784462 1.619763 3 6 0 -1.324033 0.868988 0.640340 4 6 0 -1.850055 -0.413144 0.099685 5 6 0 -1.200425 -1.653921 0.558003 6 6 0 -0.190626 -1.648097 1.449046 7 1 0 -1.431492 3.003304 0.654110 8 1 0 1.119664 -0.450415 2.722996 9 1 0 0.134339 1.729253 2.027186 10 6 0 -1.803242 2.067065 0.265858 11 6 0 -2.872624 -0.469835 -0.769845 12 1 0 -1.578683 -2.584054 0.131898 13 1 0 0.287415 -2.566638 1.785966 14 1 0 -3.393364 0.400263 -1.141787 15 8 0 2.804822 0.649867 -0.334268 16 8 0 1.241234 -0.755842 -1.904295 17 16 0 1.752656 0.364308 -1.224529 18 1 0 -2.604128 2.195767 -0.447145 19 1 0 -3.258132 -1.395437 -1.172069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.469426 1.473267 0.000000 4 C 2.874137 2.525889 1.487572 0.000000 5 C 2.437120 2.832163 2.527277 1.473636 0.000000 6 C 1.458146 2.438808 2.876514 2.469734 1.346732 7 H 4.045241 2.703188 2.137063 3.486358 4.663943 8 H 1.089912 2.134195 3.471302 3.962623 3.393881 9 H 2.129122 1.090407 2.188663 3.498992 3.922494 10 C 3.675241 2.442039 1.343601 2.486210 3.780803 11 C 4.216906 3.779457 2.485799 1.343481 2.441616 12 H 3.441521 3.922811 3.499551 2.188043 1.090776 13 H 2.184478 3.394381 3.963932 3.471291 2.134154 14 H 4.917902 4.219171 2.770886 2.141187 3.452236 15 O 3.575406 3.609237 4.247978 4.794391 4.705910 16 O 4.031622 4.116602 3.961798 3.699925 3.582061 17 S 3.614868 3.490624 3.632968 3.916312 3.996418 18 H 4.599841 3.451951 2.140469 2.770210 4.219099 19 H 4.875569 4.662161 3.486142 2.136572 2.700763 6 7 8 9 10 6 C 0.000000 7 H 4.879262 0.000000 8 H 2.185005 4.766220 0.000000 9 H 3.441851 2.441386 2.491179 0.000000 10 C 4.219346 1.079575 4.573686 2.640191 0.000000 11 C 3.674900 4.020845 5.304590 4.658454 2.941448 12 H 2.130164 5.613638 4.306655 5.013101 4.658463 13 H 1.088925 5.938012 2.459484 4.305380 5.305919 14 H 4.600621 3.721560 6.002301 4.924763 2.699663 15 O 4.175351 4.945898 3.660224 3.724650 4.858276 16 O 3.753830 5.274474 4.638953 4.780948 4.684784 17 S 3.869641 4.542288 4.080123 3.880164 4.214859 18 H 4.918925 1.799987 5.560458 3.720101 1.079980 19 H 4.042731 5.101025 5.935460 5.613179 4.021599 11 12 13 14 15 11 C 0.000000 12 H 2.637678 0.000000 13 H 4.573248 2.493706 0.000000 14 H 1.080083 3.717725 5.560789 0.000000 15 O 5.803176 5.467236 4.602025 6.255549 0.000000 16 O 4.276986 3.929424 4.219808 4.837095 2.624083 17 S 4.721837 4.650866 4.449771 5.146810 1.407537 18 H 2.698455 4.922755 6.002359 2.080686 5.626658 19 H 1.080343 2.435916 4.763674 1.801039 6.453261 16 17 18 19 16 O 0.000000 17 S 1.406546 0.000000 18 H 5.061827 4.789586 0.000000 19 H 4.603208 5.311068 3.721556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713975 0.6869568 0.6709226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0825684783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.133133994038E-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 -0.000130542 -0.000004863 0.000132796 2 6 -0.000148202 0.000005458 0.000159444 3 6 -0.000084202 0.000014021 0.000103996 4 6 -0.000047384 0.000017548 0.000054468 5 6 -0.000007315 0.000022471 0.000008857 6 6 -0.000049854 0.000026768 0.000048768 7 1 -0.000009448 -0.000000806 0.000008471 8 1 -0.000017570 -0.000002310 0.000011846 9 1 -0.000021030 -0.000007081 0.000015654 10 6 -0.000067713 0.000015599 0.000082743 11 6 -0.000054927 0.000021607 0.000057165 12 1 0.000007272 0.000010938 -0.000001129 13 1 -0.000002052 0.000004932 0.000001717 14 1 -0.000005847 -0.000001357 0.000009317 15 8 -0.000093902 0.000016108 -0.000070679 16 8 0.000344386 -0.000065898 -0.000246250 17 16 0.000386859 -0.000078744 -0.000386795 18 1 0.000003292 0.000001182 0.000006930 19 1 -0.000001820 0.000004425 0.000002681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386859 RMS 0.000105571 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 = 0.026548185 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 0.296629 -0.392261 2.010439 2 6 0 -0.237387 0.784922 1.631849 3 6 0 -1.330435 0.870059 0.647728 4 6 0 -1.853623 -0.411704 0.103455 5 6 0 -1.201080 -1.652260 0.558172 6 6 0 -0.194022 -1.646854 1.452304 7 1 0 -1.438503 3.004302 0.662903 8 1 0 1.107723 -0.450391 2.736103 9 1 0 0.119633 1.729236 2.043875 10 6 0 -1.808209 2.068327 0.272046 11 6 0 -2.876630 -0.468254 -0.765566 12 1 0 -1.575172 -2.581828 0.127205 13 1 0 0.285922 -2.565256 1.786925 14 1 0 -3.399892 0.401681 -1.134326 15 8 0 2.803229 0.652047 -0.335079 16 8 0 1.259657 -0.760710 -1.918767 17 16 0 1.761600 0.361878 -1.236041 18 1 0 -2.605655 2.197487 -0.444707 19 1 0 -3.260222 -1.393563 -1.170272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.469367 1.473260 0.000000 4 C 2.874118 2.525891 1.487574 0.000000 5 C 2.437172 2.832197 2.527221 1.473621 0.000000 6 C 1.458168 2.438781 2.876391 2.469669 1.346725 7 H 4.045143 2.703180 2.137032 3.486317 4.663787 8 H 1.089881 2.134173 3.471240 3.962563 3.393883 9 H 2.129131 1.090393 2.188632 3.498942 3.922513 10 C 3.675167 2.442064 1.343597 2.486170 3.780640 11 C 4.216817 3.779371 2.485799 1.343479 2.441643 12 H 3.441571 3.922835 3.499481 2.188044 1.090768 13 H 2.184486 3.394348 3.963808 3.471241 2.134144 14 H 4.917739 4.219009 2.770875 2.141178 3.452245 15 O 3.588185 3.623784 4.254482 4.796889 4.705551 16 O 4.062245 4.151746 3.994356 3.728766 3.603514 17 S 3.640673 3.521322 3.656161 3.932240 4.006672 18 H 4.599760 3.451973 2.140483 2.770183 4.218904 19 H 4.875522 4.662103 3.486142 2.136573 2.700834 6 7 8 9 10 6 C 0.000000 7 H 4.879051 0.000000 8 H 2.184995 4.766165 0.000000 9 H 3.441848 2.441447 2.491240 0.000000 10 C 4.219144 1.079584 4.573639 2.640252 0.000000 11 C 3.674837 4.020868 5.304438 4.658273 2.941497 12 H 2.130174 5.613422 4.306657 5.013109 4.658243 13 H 1.088936 5.937765 2.459461 4.305385 5.305690 14 H 4.600517 3.721655 6.002069 4.924471 2.699823 15 O 4.178899 4.951905 3.677264 3.744522 4.862079 16 O 3.776580 5.302868 4.667676 4.816847 4.713270 17 S 3.884156 4.563886 4.106734 3.914534 4.234363 18 H 4.918697 1.799998 5.560394 3.720146 1.079971 19 H 4.042727 5.101021 5.935341 5.613023 4.021605 11 12 13 14 15 11 C 0.000000 12 H 2.637808 0.000000 13 H 4.573223 2.493716 0.000000 14 H 1.080081 3.717848 5.560724 0.000000 15 O 5.805272 5.462788 4.603344 6.259408 0.000000 16 O 4.303983 3.941920 4.235174 4.865994 2.624226 17 S 4.735360 4.653804 4.459155 5.162648 1.407452 18 H 2.698620 4.922483 6.002094 2.081179 5.626405 19 H 1.080337 2.436147 4.763718 1.801028 6.453487 16 17 18 19 16 O 0.000000 17 S 1.406508 0.000000 18 H 5.085707 4.802977 0.000000 19 H 4.624938 5.320206 3.721632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675006 0.6824894 0.6662717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7270017542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.133666349126E-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 -0.000119377 -0.000004067 0.000118393 2 6 -0.000137182 0.000005767 0.000146878 3 6 -0.000077863 0.000014196 0.000096686 4 6 -0.000042310 0.000017551 0.000049374 5 6 -0.000001830 0.000023974 0.000002895 6 6 -0.000040165 0.000029234 0.000039623 7 1 -0.000009184 -0.000000957 0.000007878 8 1 -0.000016492 -0.000002370 0.000010190 9 1 -0.000020249 -0.000007927 0.000013922 10 6 -0.000064560 0.000016342 0.000078457 11 6 -0.000051800 0.000021565 0.000053934 12 1 0.000007806 0.000012011 -0.000001013 13 1 -0.000001287 0.000005695 0.000000881 14 1 -0.000005250 -0.000002017 0.000009295 15 8 -0.000090696 0.000014113 -0.000070659 16 8 0.000331423 -0.000057643 -0.000224331 17 16 0.000337338 -0.000091382 -0.000341985 18 1 0.000003280 0.000001256 0.000007009 19 1 -0.000001603 0.000004658 0.000002575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341985 RMS 0.000096226 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 = 0.028857735 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 = 13.94731 # 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 0.287696 -0.391592 2.020203 2 6 0 -0.248121 0.785493 1.643936 3 6 0 -1.336911 0.871271 0.655169 4 6 0 -1.857130 -0.410106 0.107145 5 6 0 -1.201349 -1.650376 0.557923 6 6 0 -0.196995 -1.645400 1.455084 7 1 0 -1.445794 3.005429 0.672001 8 1 0 1.095925 -0.450251 2.748968 9 1 0 0.104655 1.729284 2.060759 10 6 0 -1.813364 2.069732 0.278445 11 6 0 -2.880734 -0.466555 -0.761172 12 1 0 -1.571084 -2.579326 0.121909 13 1 0 0.285076 -2.563621 1.787175 14 1 0 -3.406765 0.403167 -1.126475 15 8 0 2.801458 0.654277 -0.336090 16 8 0 1.278731 -0.765907 -1.933447 17 16 0 1.770072 0.359084 -1.247027 18 1 0 -2.607367 2.199367 -0.442022 19 1 0 -3.262317 -1.391559 -1.168453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.469309 1.473256 0.000000 4 C 2.874092 2.525884 1.487576 0.000000 5 C 2.437223 2.832230 2.527160 1.473607 0.000000 6 C 1.458191 2.438754 2.876266 2.469603 1.346718 7 H 4.045044 2.703182 2.137000 3.486278 4.663613 8 H 1.089851 2.134155 3.471183 3.962496 3.393884 9 H 2.129146 1.090382 2.188603 3.498884 3.922533 10 C 3.675090 2.442094 1.343591 2.486132 3.780459 11 C 4.216707 3.779262 2.485797 1.343476 2.441675 12 H 3.441622 3.922857 3.499403 2.188049 1.090761 13 H 2.184496 3.394317 3.963681 3.471192 2.134137 14 H 4.917547 4.218814 2.770861 2.141168 3.452259 15 O 3.600688 3.638358 4.260960 4.799146 4.704588 16 O 4.093117 4.187575 4.027762 3.758222 3.624914 17 S 3.665480 3.551422 3.678863 3.947408 4.015609 18 H 4.599674 3.451999 2.140496 2.770160 4.218684 19 H 4.875454 4.662024 3.486141 2.136575 2.700916 6 7 8 9 10 6 C 0.000000 7 H 4.878825 0.000000 8 H 2.184985 4.766115 0.000000 9 H 3.441850 2.441534 2.491309 0.000000 10 C 4.218926 1.079594 4.573594 2.640330 0.000000 11 C 3.674769 4.020909 5.304260 4.658063 2.941569 12 H 2.130186 5.613180 4.306662 5.013119 4.657998 13 H 1.088948 5.937495 2.459442 4.305396 5.305439 14 H 4.600402 3.721787 6.001800 4.924136 2.700031 15 O 4.181811 4.958156 3.694104 3.764740 4.865978 16 O 3.799134 5.332388 4.696601 4.853670 4.742822 17 S 3.897270 4.585587 4.132489 3.948735 4.253751 18 H 4.918449 1.800010 5.560329 3.720208 1.079962 19 H 4.042720 5.101033 5.935194 5.612840 4.021631 11 12 13 14 15 11 C 0.000000 12 H 2.637958 0.000000 13 H 4.573196 2.493730 0.000000 14 H 1.080079 3.717990 5.560655 0.000000 15 O 5.807260 5.457570 4.603835 6.263370 0.000000 16 O 4.331858 3.954039 4.249959 4.896102 2.624341 17 S 4.748446 4.655273 4.466967 5.178429 1.407374 18 H 2.698837 4.922175 6.001800 2.081790 5.626181 19 H 1.080332 2.436410 4.763766 1.801019 6.453498 16 17 18 19 16 O 0.000000 17 S 1.406482 0.000000 18 H 5.110670 4.816290 0.000000 19 H 4.647340 5.328777 3.721748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638412 0.6781047 0.6617058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3783278928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.134155098801E-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 -0.000108543 -0.000003346 0.000104270 2 6 -0.000126128 0.000005734 0.000134512 3 6 -0.000071872 0.000014092 0.000089535 4 6 -0.000037786 0.000017294 0.000044620 5 6 0.000002413 0.000025290 -0.000002265 6 6 -0.000031362 0.000031346 0.000031385 7 1 -0.000008915 -0.000001127 0.000007297 8 1 -0.000015346 -0.000002424 0.000008605 9 1 -0.000019379 -0.000008768 0.000012192 10 6 -0.000061681 0.000016904 0.000074378 11 6 -0.000048822 0.000021399 0.000050733 12 1 0.000008144 0.000012996 -0.000000820 13 1 -0.000000661 0.000006462 0.000000136 14 1 -0.000004593 -0.000002717 0.000009247 15 8 -0.000086476 0.000012330 -0.000069830 16 8 0.000319143 -0.000047488 -0.000201609 17 16 0.000290145 -0.000104187 -0.000301905 18 1 0.000003144 0.000001332 0.000007043 19 1 -0.000001424 0.000004877 0.000002479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319143 RMS 0.000087602 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 = 0.031804863 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 = 14.25051 # 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 0.278964 -0.390781 2.029670 2 6 0 -0.258886 0.786173 1.655973 3 6 0 -1.343466 0.872624 0.662652 4 6 0 -1.860588 -0.408345 0.110755 5 6 0 -1.201252 -1.648263 0.557257 6 6 0 -0.199534 -1.643730 1.457355 7 1 0 -1.453389 3.006682 0.681420 8 1 0 1.084348 -0.449996 2.761490 9 1 0 0.089463 1.729389 2.077764 10 6 0 -1.818738 2.071278 0.285076 11 6 0 -2.884950 -0.464737 -0.756666 12 1 0 -1.566466 -2.576537 0.116042 13 1 0 0.284888 -2.561723 1.786686 14 1 0 -3.413985 0.404716 -1.118246 15 8 0 2.799533 0.656565 -0.337300 16 8 0 1.298478 -0.771430 -1.948291 17 16 0 1.778047 0.355912 -1.257451 18 1 0 -2.609327 2.201406 -0.439033 19 1 0 -3.264435 -1.389421 -1.166612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469253 1.473254 0.000000 4 C 2.874061 2.525871 1.487578 0.000000 5 C 2.437273 2.832262 2.527094 1.473596 0.000000 6 C 1.458214 2.438729 2.876138 2.469536 1.346713 7 H 4.044945 2.703194 2.136970 3.486242 4.663422 8 H 1.089822 2.134141 3.471128 3.962422 3.393886 9 H 2.129166 1.090372 2.188578 3.498818 3.922553 10 C 3.675009 2.442129 1.343584 2.486095 3.780259 11 C 4.216573 3.779129 2.485793 1.343472 2.441714 12 H 3.441673 3.922878 3.499318 2.188057 1.090754 13 H 2.184506 3.394287 3.963550 3.471145 2.134131 14 H 4.917323 4.218584 2.770845 2.141157 3.452278 15 O 3.612859 3.652925 4.267438 4.801199 4.703057 16 O 4.124133 4.224006 4.061995 3.788297 3.646266 17 S 3.689168 3.580818 3.701031 3.961785 4.023196 18 H 4.599582 3.452030 2.140508 2.770140 4.218438 19 H 4.875364 4.661923 3.486141 2.136577 2.701009 6 7 8 9 10 6 C 0.000000 7 H 4.878582 0.000000 8 H 2.184977 4.766070 0.000000 9 H 3.441855 2.441648 2.491385 0.000000 10 C 4.218690 1.079606 4.573550 2.640425 0.000000 11 C 3.674694 4.020971 5.304052 4.657822 2.941667 12 H 2.130200 5.612912 4.306669 5.013129 4.657725 13 H 1.088960 5.937201 2.459426 4.305411 5.305165 14 H 4.600277 3.721957 6.001491 4.923757 2.700288 15 O 4.184083 4.964693 3.710639 3.785230 4.870030 16 O 3.821435 5.363048 4.725591 4.891312 4.773463 17 S 3.908908 4.607383 4.157234 3.982639 4.273023 18 H 4.918177 1.800022 5.560263 3.720287 1.079953 19 H 4.042709 5.101062 5.935017 5.612627 4.021676 11 12 13 14 15 11 C 0.000000 12 H 2.638128 0.000000 13 H 4.573168 2.493748 0.000000 14 H 1.080077 3.718154 5.560580 0.000000 15 O 5.809176 5.451644 4.603492 6.267464 0.000000 16 O 4.360631 3.965827 4.264102 4.927434 2.624429 17 S 4.761070 4.655267 4.473130 5.194127 1.407304 18 H 2.699106 4.921830 6.001475 2.082522 5.626069 19 H 1.080327 2.436708 4.763817 1.801009 6.453335 16 17 18 19 16 O 0.000000 17 S 1.406466 0.000000 18 H 5.136785 4.829566 0.000000 19 H 4.670451 5.336765 3.721905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604414 0.6738033 0.6572288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0370438032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\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) = -0.134602839735E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098177 -0.000002650 0.000090621 2 6 -0.000115167 0.000005368 0.000122543 3 6 -0.000066286 0.000013732 0.000082615 4 6 -0.000033763 0.000016806 0.000040193 5 6 0.000005540 0.000026428 -0.000006724 6 6 -0.000023436 0.000033108 0.000024052 7 1 -0.000008649 -0.000001316 0.000006743 8 1 -0.000014151 -0.000002465 0.000007124 9 1 -0.000018442 -0.000009586 0.000010505 10 6 -0.000059070 0.000017281 0.000070536 11 6 -0.000045983 0.000021121 0.000047583 12 1 0.000008307 0.000013880 -0.000000583 13 1 -0.000000168 0.000007232 -0.000000527 14 1 -0.000003887 -0.000003452 0.000009183 15 8 -0.000081607 0.000010702 -0.000068320 16 8 0.000307224 -0.000035666 -0.000178094 17 16 0.000246098 -0.000117017 -0.000266854 18 1 0.000002888 0.000001411 0.000007019 19 1 -0.000001272 0.000005084 0.000002386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307224 RMS 0.000079794 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 = 0.035695892 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 = 14.55370 # 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 -14.55370 2 -0.01986 -14.25051 3 -0.01981 -13.94731 4 -0.01975 -13.64412 5 -0.01970 -13.34091 6 -0.01963 -13.03771 7 -0.01957 -12.73450 8 -0.01949 -12.43129 9 -0.01942 -12.12807 10 -0.01933 -11.82486 11 -0.01924 -11.52165 12 -0.01915 -11.21844 13 -0.01905 -10.91523 14 -0.01894 -10.61203 15 -0.01883 -10.30883 16 -0.01871 -10.00562 17 -0.01858 -9.70242 18 -0.01844 -9.39921 19 -0.01829 -9.09600 20 -0.01812 -8.79278 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 -6.97347 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 -5.15427 33 -0.01405 -4.85108 34 -0.01349 -4.54787 35 -0.01289 -4.24467 36 -0.01222 -3.94145 37 -0.01150 -3.63823 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 0.60633 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 4.23640 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 6.65046 -------------------------------------------------------------------------- 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 0.278964 -0.390781 2.029670 2 6 0 -0.258886 0.786173 1.655973 3 6 0 -1.343466 0.872624 0.662652 4 6 0 -1.860588 -0.408345 0.110755 5 6 0 -1.201252 -1.648263 0.557257 6 6 0 -0.199534 -1.643730 1.457355 7 1 0 -1.453389 3.006682 0.681420 8 1 0 1.084348 -0.449996 2.761490 9 1 0 0.089463 1.729389 2.077764 10 6 0 -1.818738 2.071278 0.285076 11 6 0 -2.884950 -0.464737 -0.756666 12 1 0 -1.566466 -2.576537 0.116042 13 1 0 0.284888 -2.561723 1.786686 14 1 0 -3.413985 0.404716 -1.118246 15 8 0 2.799533 0.656565 -0.337300 16 8 0 1.298478 -0.771430 -1.948291 17 16 0 1.778047 0.355912 -1.257451 18 1 0 -2.609327 2.201406 -0.439033 19 1 0 -3.264435 -1.389421 -1.166612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469253 1.473254 0.000000 4 C 2.874061 2.525871 1.487578 0.000000 5 C 2.437273 2.832262 2.527094 1.473596 0.000000 6 C 1.458214 2.438729 2.876138 2.469536 1.346713 7 H 4.044945 2.703194 2.136970 3.486242 4.663422 8 H 1.089822 2.134141 3.471128 3.962422 3.393886 9 H 2.129166 1.090372 2.188578 3.498818 3.922553 10 C 3.675009 2.442129 1.343584 2.486095 3.780259 11 C 4.216573 3.779129 2.485793 1.343472 2.441714 12 H 3.441673 3.922878 3.499318 2.188057 1.090754 13 H 2.184506 3.394287 3.963550 3.471145 2.134131 14 H 4.917323 4.218584 2.770845 2.141157 3.452278 15 O 3.612859 3.652925 4.267438 4.801199 4.703057 16 O 4.124133 4.224006 4.061995 3.788297 3.646266 17 S 3.689168 3.580818 3.701031 3.961785 4.023196 18 H 4.599582 3.452030 2.140508 2.770140 4.218438 19 H 4.875364 4.661923 3.486141 2.136577 2.701009 6 7 8 9 10 6 C 0.000000 7 H 4.878582 0.000000 8 H 2.184977 4.766070 0.000000 9 H 3.441855 2.441648 2.491385 0.000000 10 C 4.218690 1.079606 4.573550 2.640425 0.000000 11 C 3.674694 4.020971 5.304052 4.657822 2.941667 12 H 2.130200 5.612912 4.306669 5.013129 4.657725 13 H 1.088960 5.937201 2.459426 4.305411 5.305165 14 H 4.600277 3.721957 6.001491 4.923757 2.700288 15 O 4.184083 4.964693 3.710639 3.785230 4.870030 16 O 3.821435 5.363048 4.725591 4.891312 4.773463 17 S 3.908908 4.607383 4.157234 3.982639 4.273023 18 H 4.918177 1.800022 5.560263 3.720287 1.079953 19 H 4.042709 5.101062 5.935017 5.612627 4.021676 11 12 13 14 15 11 C 0.000000 12 H 2.638128 0.000000 13 H 4.573168 2.493748 0.000000 14 H 1.080077 3.718154 5.560580 0.000000 15 O 5.809176 5.451644 4.603492 6.267464 0.000000 16 O 4.360631 3.965827 4.264102 4.927434 2.624429 17 S 4.761070 4.655267 4.473130 5.194127 1.407304 18 H 2.699106 4.921830 6.001475 2.082522 5.626069 19 H 1.080327 2.436708 4.763817 1.801009 6.453335 16 17 18 19 16 O 0.000000 17 S 1.406466 0.000000 18 H 5.136785 4.829566 0.000000 19 H 4.670451 5.336765 3.721905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604414 0.6738033 0.6572288 ********************************************************************** 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 4.122171 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 3.939051 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.954155 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 4.157366 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842379 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 0.844236 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.374984 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.349394 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848653 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843013 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.576790 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.568624 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855458 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840902 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.841785 Mulliken charges: 1 1 C -0.122171 2 C -0.195167 3 C 0.060949 4 C 0.045845 5 C -0.150291 6 C -0.157366 7 H 0.157621 8 H 0.150763 9 H 0.155764 10 C -0.374984 11 C -0.349394 12 H 0.153656 13 H 0.151347 14 H 0.156987 15 O -0.576790 16 O -0.568624 17 S 1.144542 18 H 0.159098 19 H 0.158215 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028592 2 C -0.039403 3 C 0.060949 4 C 0.045845 5 C 0.003365 6 C -0.006019 10 C -0.058265 11 C -0.034192 15 O -0.576790 16 O -0.568624 17 S 1.144542 APT charges: 1 1 C -0.122171 2 C -0.195167 3 C 0.060949 4 C 0.045845 5 C -0.150291 6 C -0.157366 7 H 0.157621 8 H 0.150763 9 H 0.155764 10 C -0.374984 11 C -0.349394 12 H 0.153656 13 H 0.151347 14 H 0.156987 15 O -0.576790 16 O -0.568624 17 S 1.144542 18 H 0.159098 19 H 0.158215 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028592 2 C -0.039403 3 C 0.060949 4 C 0.045845 5 C 0.003365 6 C -0.006019 10 C -0.058265 11 C -0.034192 15 O -0.576790 16 O -0.568624 17 S 1.144542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0532 Y= 0.8423 Z= -0.3461 Tot= 1.3923 N-N= 3.270370438032D+02 E-N=-5.827061116090D+02 KE=-3.416341448479D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.875 4.321 93.103 49.893 11.140 61.115 This type of calculation cannot be archived. BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 2 hours 42 minutes 53.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:37:06 2017.