Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 18624. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxo le\irc_pm6_exo.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 0.60029 0.70394 1.45254 C 0.60033 -0.70401 1.45251 C 0.99062 -1.3567 0.29097 C 2.08104 -0.77124 -0.57426 C 2.08101 0.77132 -0.57421 C 0.99053 1.35668 0.29101 H 0.13849 1.24933 2.27029 H 0.13855 -1.24946 2.27025 H 0.83627 -2.43008 0.18887 H 3.05462 -1.13686 -0.18255 H 3.05456 1.13695 -0.18244 H 0.83617 2.43007 0.18897 H 2.01844 -1.15692 -1.60861 H 2.01845 1.15706 -1.60854 C -2.40397 -0.00002 0.32813 C -0.62249 -0.69966 -0.95587 C -0.62249 0.6997 -0.95582 H -2.23763 -0.00005 1.41331 H -0.29514 -1.41435 -1.68655 H -0.29518 1.41441 -1.68651 H -3.44953 -0.00002 -0.00436 O -1.74922 1.16425 -0.24386 O -1.7492 -1.16426 -0.24391 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 0.600289 0.703935 1.452540 2 6 0 0.600327 -0.704009 1.452514 3 6 0 0.990615 -1.356695 0.290970 4 6 0 2.081038 -0.771244 -0.574256 5 6 0 2.081014 0.771318 -0.574210 6 6 0 0.990533 1.356682 0.291009 7 1 0 0.138492 1.249329 2.270291 8 1 0 0.138554 -1.249455 2.270245 9 1 0 0.836267 -2.430081 0.188868 10 1 0 3.054615 -1.136864 -0.182554 11 1 0 3.054562 1.136945 -0.182441 12 1 0 0.836166 2.430073 0.188970 13 1 0 2.018445 -1.156923 -1.608610 14 1 0 2.018454 1.157058 -1.608543 15 6 0 -2.403965 -0.000020 0.328127 16 6 0 -0.622493 -0.699660 -0.955865 17 6 0 -0.622488 0.699695 -0.955823 18 1 0 -2.237625 -0.000045 1.413310 19 1 0 -0.295143 -1.414346 -1.686547 20 1 0 -0.295179 1.414405 -1.686505 21 1 0 -3.449525 -0.000023 -0.004364 22 8 0 -1.749216 1.164249 -0.243860 23 8 0 -1.749195 -1.164259 -0.243908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407944 0.000000 3 C 2.397456 1.388347 0.000000 4 C 2.911473 2.510941 1.510096 0.000000 5 C 2.510937 2.911466 2.542822 1.542562 0.000000 6 C 1.388353 2.397457 2.713377 2.542824 1.510101 7 H 1.086015 2.167390 3.381595 3.993451 3.477509 8 H 2.167389 1.086015 2.157554 3.477516 3.993444 9 H 3.387419 2.152160 1.089222 2.209876 3.518613 10 H 3.476462 2.980661 2.129001 1.111288 2.177717 11 H 2.980624 3.476415 3.271427 2.177717 1.111288 12 H 2.152162 3.387423 3.791289 3.518615 2.209877 13 H 3.852869 3.403920 2.169043 1.105692 2.189066 14 H 3.403930 3.852885 3.314145 2.189067 1.105692 15 C 3.284113 3.284146 3.655834 4.639432 4.639419 16 C 3.043959 2.701036 2.142057 2.731269 3.101352 17 C 2.701002 3.043969 2.895744 3.101340 2.731242 18 H 2.924189 2.924222 3.677184 4.816224 4.816210 19 H 3.891373 3.340681 2.359464 2.701297 3.414754 20 H 3.340694 3.891407 3.639048 3.414757 2.701306 21 H 4.361092 4.361123 4.652163 5.613082 5.613070 22 O 2.934252 3.447960 3.761366 4.304200 3.864478 23 O 3.447921 2.934268 2.798157 3.864489 4.304191 6 7 8 9 10 6 C 0.000000 7 H 2.157558 0.000000 8 H 3.381596 2.498784 0.000000 9 H 3.791280 4.284538 2.492551 0.000000 10 H 3.271463 4.496014 3.812127 2.594500 0.000000 11 H 2.129003 3.812085 4.495962 4.216916 2.273809 12 H 1.089224 2.492549 4.284541 4.860154 4.216940 13 H 3.314116 4.936613 4.311388 2.499881 1.762863 14 H 2.169048 4.311395 4.936631 4.182800 2.892949 15 C 3.655767 3.434671 3.434722 4.052616 5.599045 16 C 2.895702 3.845223 3.359948 2.536287 3.782893 17 C 2.141975 3.359911 3.845242 3.637826 4.182341 18 H 3.677128 2.818028 2.818083 4.105258 5.643310 19 H 3.638995 4.789548 3.983903 2.414330 3.682373 20 H 2.359438 3.983912 4.789587 4.424620 4.471237 21 H 4.652097 4.428183 4.428232 4.930571 6.605149 22 O 2.798096 3.145097 3.963630 4.448728 5.326882 23 O 3.761302 3.963580 3.145126 2.911050 4.804280 11 12 13 14 15 11 H 0.000000 12 H 2.594496 0.000000 13 H 2.892979 4.182776 0.000000 14 H 1.762864 2.499885 2.313981 0.000000 15 C 5.599008 4.052551 4.964583 4.964606 0.000000 16 C 4.182348 3.637796 2.758572 3.293629 2.304729 17 C 3.782857 2.536224 3.293583 2.758586 2.304732 18 H 5.643262 4.105201 5.346447 5.346465 1.097858 19 H 4.471235 4.424588 2.329169 3.459904 3.241352 20 H 3.682385 2.414318 3.459863 2.329207 3.241345 21 H 6.605116 4.930506 5.814699 5.814725 1.097154 22 O 4.804248 2.910988 4.630945 4.007212 1.453061 23 O 5.326856 4.448674 4.007191 4.630974 1.453066 16 17 18 19 20 16 C 0.000000 17 C 1.399355 0.000000 18 H 2.951458 2.951456 0.000000 19 H 1.073234 2.260593 3.922065 0.000000 20 H 2.260584 1.073237 3.922068 2.828751 0.000000 21 H 3.063814 3.063824 1.865074 3.844499 3.844490 22 O 2.291422 1.411459 2.083347 3.293148 2.063499 23 O 1.411450 2.291422 2.083346 2.063497 3.293138 21 22 23 21 H 0.000000 22 O 2.074594 0.000000 23 O 2.074596 2.328508 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533480 1.0814458 0.9942999 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1423352032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615377663416E-02 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174475 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174459 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096669 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264552 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264557 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096651 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856687 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856689 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867941 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857822 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857822 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867942 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870737 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870736 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786552 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993864 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993858 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873671 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825329 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825331 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871904 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425881 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425872 Mulliken charges: 1 1 C -0.174475 2 C -0.174459 3 C -0.096669 4 C -0.264552 5 C -0.264557 6 C -0.096651 7 H 0.143313 8 H 0.143311 9 H 0.132059 10 H 0.142178 11 H 0.142178 12 H 0.132058 13 H 0.129263 14 H 0.129264 15 C 0.213448 16 C 0.006136 17 C 0.006142 18 H 0.126329 19 H 0.174671 20 H 0.174669 21 H 0.128096 22 O -0.425881 23 O -0.425872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031163 2 C -0.031148 3 C 0.035390 4 C 0.006889 5 C 0.006885 6 C 0.035407 15 C 0.467874 16 C 0.180807 17 C 0.180811 22 O -0.425881 23 O -0.425872 APT charges: 1 1 C -0.174475 2 C -0.174459 3 C -0.096669 4 C -0.264552 5 C -0.264557 6 C -0.096651 7 H 0.143313 8 H 0.143311 9 H 0.132059 10 H 0.142178 11 H 0.142178 12 H 0.132058 13 H 0.129263 14 H 0.129264 15 C 0.213448 16 C 0.006136 17 C 0.006142 18 H 0.126329 19 H 0.174671 20 H 0.174669 21 H 0.128096 22 O -0.425881 23 O -0.425872 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031163 2 C -0.031148 3 C 0.035390 4 C 0.006889 5 C 0.006885 6 C 0.035407 15 C 0.467874 16 C 0.180807 17 C 0.180811 22 O -0.425881 23 O -0.425872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0000 Z= -0.8205 Tot= 1.4153 N-N= 3.821423352032D+02 E-N=-6.880772295923D+02 KE=-3.752893282431D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.130 0.000 83.074 0.862 0.001 68.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000727 -0.000002405 0.000001788 2 6 -0.000001243 0.000002929 0.000002535 3 6 -0.000002873 -0.000000735 -0.000004079 4 6 0.000001116 0.000000910 -0.000000531 5 6 0.000000399 -0.000000555 -0.000000256 6 6 -0.000001104 0.000000086 -0.000002484 7 1 0.000000298 -0.000000021 0.000000060 8 1 0.000000297 -0.000000025 0.000000089 9 1 0.000000782 -0.000000515 0.000000641 10 1 0.000000461 -0.000000072 0.000000037 11 1 0.000000129 0.000000005 -0.000000117 12 1 -0.000000050 0.000000182 0.000000121 13 1 0.000000202 -0.000000005 -0.000000050 14 1 0.000000081 -0.000000132 0.000000151 15 6 -0.000000739 -0.000000422 0.000000731 16 6 0.000002757 -0.000004383 0.000002287 17 6 0.000001350 0.000005256 0.000001338 18 1 -0.000000023 0.000000048 -0.000000177 19 1 -0.000000182 -0.000000224 -0.000000963 20 1 -0.000000245 0.000000101 -0.000000645 21 1 0.000000146 0.000000043 0.000000000 22 8 0.000000192 0.000000501 -0.000000514 23 8 -0.000001024 -0.000000569 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005256 RMS 0.000001381 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 0.2579 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 0.639504 0.709561 1.445315 2 6 0 0.639542 -0.709634 1.445289 3 6 0 1.040850 -1.360619 0.299563 4 6 0 2.118149 -0.771133 -0.578384 5 6 0 2.118125 0.771208 -0.578338 6 6 0 1.040769 1.360607 0.299604 7 1 0 0.165659 1.246771 2.261817 8 1 0 0.165721 -1.246897 2.261771 9 1 0 0.875632 -2.431148 0.184781 10 1 0 3.094017 -1.136006 -0.189846 11 1 0 3.093964 1.136088 -0.189733 12 1 0 0.875530 2.431141 0.184882 13 1 0 2.052444 -1.157327 -1.612045 14 1 0 2.052453 1.157463 -1.611979 15 6 0 -2.366988 -0.000020 0.324465 16 6 0 -0.597392 -0.692626 -0.971454 17 6 0 -0.597388 0.692662 -0.971413 18 1 0 -2.199958 -0.000044 1.409518 19 1 0 -0.242655 -1.421132 -1.674898 20 1 0 -0.242690 1.421192 -1.674856 21 1 0 -3.412534 -0.000023 -0.007871 22 8 0 -1.711453 1.164659 -0.247309 23 8 0 -1.711432 -1.164669 -0.247357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419194 0.000000 3 C 2.399889 1.377504 0.000000 4 C 2.911048 2.507052 1.509589 0.000000 5 C 2.507048 2.911041 2.544782 1.542340 0.000000 6 C 1.377509 2.399890 2.721226 2.544784 1.509592 7 H 1.086186 2.172281 3.378592 3.993857 3.479191 8 H 2.172279 1.086187 2.151522 3.479197 3.993851 9 H 3.392455 2.146679 1.089268 2.209507 3.518696 10 H 3.479152 2.979917 2.122608 1.111941 2.177327 11 H 2.979880 3.479105 3.269287 2.177328 1.111941 12 H 2.146681 3.392459 3.797094 3.518698 2.209508 13 H 3.850860 3.397648 2.172302 1.105405 2.189089 14 H 3.397659 3.850876 3.319347 2.189090 1.105404 15 C 3.286153 3.286186 3.669497 4.639634 4.639621 16 C 3.055620 2.714947 2.178425 2.744965 3.109885 17 C 2.714915 3.055630 2.918076 3.109873 2.744939 18 H 2.927006 2.927039 3.685919 4.815846 4.815832 19 H 3.879920 3.319648 2.355747 2.682953 3.403245 20 H 3.319661 3.879955 3.644760 3.403248 2.682961 21 H 4.362828 4.362860 4.666730 5.613248 5.613236 22 O 2.932421 3.450368 3.775086 4.303807 3.863943 23 O 3.450330 2.932437 2.812931 3.863954 4.303798 6 7 8 9 10 6 C 0.000000 7 H 2.151525 0.000000 8 H 3.378593 2.493668 0.000000 9 H 3.797086 4.283133 2.494056 0.000000 10 H 3.269322 4.501506 3.820686 2.595952 0.000000 11 H 2.122609 3.820645 4.501455 4.217396 2.272094 12 H 1.089269 2.494055 4.283136 4.862289 4.217421 13 H 3.319319 4.934213 4.309780 2.497216 1.762946 14 H 2.172307 4.309787 4.934231 4.182270 2.892632 15 C 3.669432 3.423758 3.423809 4.055179 5.601567 16 C 2.918035 3.846758 3.367982 2.555217 3.799210 17 C 2.178347 3.367945 3.846778 3.642082 4.193012 18 H 3.685864 2.806618 2.806672 4.107250 5.645754 19 H 3.644709 4.773065 3.961627 2.393554 3.663339 20 H 2.355722 3.961637 4.773105 4.421472 4.458489 21 H 4.666665 4.416949 4.416999 4.933139 6.607479 22 O 2.812870 3.134646 3.954095 4.450791 5.328124 23 O 3.775023 3.954044 3.134676 2.912665 4.805879 11 12 13 14 15 11 H 0.000000 12 H 2.595949 0.000000 13 H 2.892661 4.182245 0.000000 14 H 1.762948 2.497221 2.314790 0.000000 15 C 5.601530 4.055113 4.961936 4.961958 0.000000 16 C 4.193018 3.642051 2.765490 3.294659 2.300126 17 C 3.799175 2.555154 3.294614 2.765506 2.300128 18 H 5.645707 4.107191 5.343414 5.343432 1.097834 19 H 4.458488 4.421439 2.311065 3.452626 3.244966 20 H 3.663350 2.393541 3.452585 2.311101 3.244960 21 H 6.607446 4.933072 5.811946 5.811972 1.097094 22 O 4.805847 2.912601 4.628288 4.003669 1.453660 23 O 5.328099 4.450736 4.003647 4.628317 1.453664 16 17 18 19 20 16 C 0.000000 17 C 1.385289 0.000000 18 H 2.952442 2.952440 0.000000 19 H 1.073030 2.255848 3.919713 0.000000 20 H 2.255841 1.073033 3.919716 2.842324 0.000000 21 H 3.055031 3.055040 1.865297 3.853137 3.853129 22 O 2.283644 1.410052 2.083326 3.298741 2.064210 23 O 1.410044 2.283644 2.083325 2.064208 3.298732 21 22 23 21 H 0.000000 22 O 2.075450 0.000000 23 O 2.075452 2.329328 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491113 1.0783990 0.9917575 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9776006361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.071568 0.000001 -0.007557 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710709932270E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=1.27D-08 NDo= 72 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 0.000545837 0.002543850 -0.000937405 2 6 0.000545386 -0.002543226 -0.000936722 3 6 0.008155438 -0.003131390 0.007026310 4 6 -0.000329800 0.000038162 0.000156468 5 6 -0.000330459 -0.000037846 0.000156721 6 6 0.008157948 0.003131011 0.007028902 7 1 -0.000527420 -0.000159464 -0.000255912 8 1 -0.000527408 0.000159391 -0.000255876 9 1 0.000201398 -0.000071047 0.000084566 10 1 0.000121534 0.000067461 -0.000232937 11 1 0.000121238 -0.000067523 -0.000233115 12 1 0.000200503 0.000070695 0.000084007 13 1 -0.000263623 -0.000026130 0.000064336 14 1 -0.000263751 0.000025979 0.000064528 15 6 -0.000645986 -0.000000516 0.000358552 16 6 -0.007919397 0.002533270 -0.007690675 17 6 -0.007921661 -0.002532510 -0.007692396 18 1 -0.000015743 0.000000056 0.000019803 19 1 0.000599892 -0.000104703 0.000966448 20 1 0.000599890 0.000104587 0.000966807 21 1 -0.000044692 0.000000042 0.000032343 22 8 -0.000228855 0.000324171 0.000612271 23 8 -0.000230271 -0.000324321 0.000612976 ------------------------------------------------------------------- Cartesian Forces: Max 0.008157948 RMS 0.002768855 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 = 0.000019537 at pt 24 Maximum DWI gradient std dev = 0.030205497 at pt 22 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.25778 # 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 0.640563 0.714074 1.443362 2 6 0 0.640601 -0.714146 1.443336 3 6 0 1.054112 -1.365449 0.311615 4 6 0 2.117779 -0.771085 -0.578093 5 6 0 2.117755 0.771160 -0.578047 6 6 0 1.054035 1.365437 0.311659 7 1 0 0.155216 1.244314 2.257695 8 1 0 0.155279 -1.244441 2.257649 9 1 0 0.880317 -2.433355 0.186999 10 1 0 3.096847 -1.134735 -0.194812 11 1 0 3.096794 1.134818 -0.194702 12 1 0 0.880202 2.433344 0.187093 13 1 0 2.047228 -1.157614 -1.611109 14 1 0 2.047233 1.157749 -1.611043 15 6 0 -2.368020 -0.000020 0.325035 16 6 0 -0.610592 -0.687540 -0.983892 17 6 0 -0.610592 0.687576 -0.983855 18 1 0 -2.200283 -0.000044 1.409943 19 1 0 -0.230220 -1.426979 -1.660570 20 1 0 -0.230253 1.427041 -1.660526 21 1 0 -3.413548 -0.000022 -0.007197 22 8 0 -1.711856 1.165092 -0.246550 23 8 0 -1.711837 -1.165101 -0.246598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428220 0.000000 3 C 2.403391 1.369664 0.000000 4 C 2.911038 2.504291 1.508720 0.000000 5 C 2.504286 2.911032 2.547142 1.542245 0.000000 6 C 1.369666 2.403391 2.730886 2.547143 1.508722 7 H 1.086211 2.175856 3.377292 3.994394 3.480928 8 H 2.175855 1.086211 2.146996 3.480934 3.994387 9 H 3.397387 2.142785 1.089109 2.209032 3.519299 10 H 3.483538 2.982208 2.117183 1.112528 2.176677 11 H 2.982172 3.483493 3.268064 2.176677 1.112528 12 H 2.142786 3.397389 3.804810 3.519300 2.209034 13 H 3.848600 3.391887 2.174016 1.105217 2.189146 14 H 3.391895 3.848614 3.324068 2.189146 1.105217 15 C 3.288185 3.288218 3.684503 4.640321 4.640307 16 C 3.069442 2.730866 2.215658 2.759649 3.120319 17 C 2.730838 3.069457 2.943534 3.120312 2.759627 18 H 2.929418 2.929451 3.696179 4.815855 4.815839 19 H 3.869983 3.301619 2.354316 2.667406 3.393620 20 H 3.301631 3.870017 3.651977 3.393623 2.667411 21 H 4.364616 4.364647 4.682523 5.613915 5.613903 22 O 2.931399 3.452724 3.790219 4.304045 3.864064 23 O 3.452687 2.931416 2.828818 3.864078 4.304037 6 7 8 9 10 6 C 0.000000 7 H 2.146998 0.000000 8 H 3.377292 2.488755 0.000000 9 H 3.804805 4.282383 2.495353 0.000000 10 H 3.268096 4.508642 3.831373 2.597152 0.000000 11 H 2.117180 3.831334 4.508593 4.217858 2.269553 12 H 1.089110 2.495354 4.282385 4.866700 4.217885 13 H 3.324043 4.931188 4.307470 2.494472 1.762987 14 H 2.174019 4.307476 4.931204 4.182185 2.891864 15 C 3.684442 3.413249 3.413301 4.061018 5.605585 16 C 2.943493 3.850508 3.377023 2.577143 3.816770 17 C 2.215589 3.376990 3.850532 3.651564 4.205771 18 H 3.696126 2.795619 2.795676 4.111775 5.649986 19 H 3.651929 4.757853 3.941366 2.378990 3.647358 20 H 2.354295 3.941373 4.757893 4.421468 4.447540 21 H 4.682462 4.406153 4.406204 4.939241 6.611204 22 O 2.828761 3.124656 3.945004 4.456024 5.330619 23 O 3.790161 3.944952 3.124687 2.918173 4.809058 11 12 13 14 15 11 H 0.000000 12 H 2.597156 0.000000 13 H 2.891893 4.182160 0.000000 14 H 1.762988 2.494473 2.315363 0.000000 15 C 5.605549 4.060941 4.958134 4.958153 0.000000 16 C 4.205773 3.651519 2.770989 3.295822 2.296634 17 C 3.816740 2.577071 3.295783 2.771004 2.296635 18 H 5.649940 4.111706 5.339296 5.339310 1.097799 19 H 4.447538 4.421424 2.293855 3.445296 3.247927 20 H 3.647366 2.378960 3.445258 2.293885 3.247923 21 H 6.611171 4.939161 5.807980 5.808002 1.097044 22 O 4.809025 2.918095 4.624683 3.999080 1.454217 23 O 5.330596 4.455958 3.999064 4.624710 1.454219 16 17 18 19 20 16 C 0.000000 17 C 1.375116 0.000000 18 H 2.954694 2.954692 0.000000 19 H 1.072076 2.252548 3.917313 0.000000 20 H 2.252542 1.072077 3.917316 2.854021 0.000000 21 H 3.046831 3.046837 1.865556 3.860496 3.860489 22 O 2.277872 1.408695 2.083284 3.303563 2.064725 23 O 1.408690 2.277872 2.083282 2.064724 3.303556 21 22 23 21 H 0.000000 22 O 2.076183 0.000000 23 O 2.076185 2.330192 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9431990 1.0746788 0.9887026 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7326609874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000082 0.000000 0.000200 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.943023147630E-02 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-09 NDo= 72 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 0.000813423 0.003501604 -0.001257927 2 6 0.000813425 -0.003501565 -0.001258377 3 6 0.012842877 -0.004901251 0.010914000 4 6 -0.000216897 0.000012702 0.000397431 5 6 -0.000216856 -0.000012750 0.000397338 6 6 0.012844595 0.004901853 0.010915888 7 1 -0.000811759 -0.000217791 -0.000355432 8 1 -0.000811714 0.000217737 -0.000355414 9 1 0.000467974 -0.000197827 0.000240907 10 1 0.000251158 0.000119134 -0.000450697 11 1 0.000251243 -0.000119100 -0.000450847 12 1 0.000467813 0.000197718 0.000240828 13 1 -0.000462065 -0.000024672 0.000099279 14 1 -0.000462186 0.000024634 0.000099262 15 6 -0.001065164 -0.000000212 0.000590660 16 6 -0.012473622 0.003634608 -0.012129633 17 6 -0.012475536 -0.003634681 -0.012131635 18 1 -0.000031899 0.000000026 0.000033569 19 1 0.000830301 -0.000272782 0.001217618 20 1 0.000830368 0.000272773 0.001217708 21 1 -0.000083990 -0.000000003 0.000057853 22 8 -0.000650492 0.000534996 0.000983676 23 8 -0.000650996 -0.000535150 0.000983947 ------------------------------------------------------------------- Cartesian Forces: Max 0.012844595 RMS 0.004324306 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 = 0.000015870 at pt 45 Maximum DWI gradient std dev = 0.018985179 at pt 24 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 = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.51554 # 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 0.641449 0.717735 1.442027 2 6 0 0.641486 -0.717808 1.442000 3 6 0 1.067770 -1.370591 0.323285 4 6 0 2.117726 -0.771088 -0.577593 5 6 0 2.117701 0.771163 -0.577547 6 6 0 1.067694 1.370580 0.323331 7 1 0 0.144981 1.241899 2.253674 8 1 0 0.145044 -1.242026 2.253629 9 1 0 0.887277 -2.436300 0.190848 10 1 0 3.100545 -1.133224 -0.201043 11 1 0 3.100494 1.133307 -0.200935 12 1 0 0.887161 2.436288 0.190941 13 1 0 2.041078 -1.157806 -1.609983 14 1 0 2.041082 1.157940 -1.609916 15 6 0 -2.369176 -0.000021 0.325671 16 6 0 -0.623954 -0.683579 -0.996772 17 6 0 -0.623956 0.683615 -0.996736 18 1 0 -2.200726 -0.000043 1.410418 19 1 0 -0.219898 -1.432149 -1.647941 20 1 0 -0.219931 1.432212 -1.647897 21 1 0 -3.414715 -0.000022 -0.006419 22 8 0 -1.712507 1.165530 -0.245757 23 8 0 -1.712488 -1.165539 -0.245804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435543 0.000000 3 C 2.407164 1.363586 0.000000 4 C 2.911160 2.502174 1.507778 0.000000 5 C 2.502170 2.911153 2.549699 1.542251 0.000000 6 C 1.363588 2.407164 2.741172 2.549701 1.507779 7 H 1.086278 2.178482 3.376840 3.994986 3.482676 8 H 2.178481 1.086278 2.143403 3.482682 3.994979 9 H 3.402031 2.139862 1.088968 2.208491 3.520254 10 H 3.488966 2.986491 2.112685 1.113043 2.175874 11 H 2.986457 3.488922 3.267458 2.175874 1.113044 12 H 2.139863 3.402032 3.813459 3.520255 2.208494 13 H 3.845956 3.386304 2.174887 1.105104 2.189227 14 H 3.386312 3.845970 3.328374 2.189227 1.105103 15 C 3.290180 3.290212 3.700144 4.641413 4.641400 16 C 3.084261 2.747748 2.253101 2.774919 3.131884 17 C 2.747722 3.084277 2.970548 3.131878 2.774900 18 H 2.931580 2.931613 3.707199 4.816194 4.816179 19 H 3.861583 3.286336 2.355337 2.654643 3.385956 20 H 3.286347 3.861617 3.660524 3.385959 2.654648 21 H 4.366421 4.366452 4.698918 5.615040 5.615028 22 O 2.930911 3.454963 3.806003 4.304798 3.864726 23 O 3.454926 2.930928 2.845302 3.864740 4.304790 6 7 8 9 10 6 C 0.000000 7 H 2.143405 0.000000 8 H 3.376839 2.483924 0.000000 9 H 3.813455 4.281985 2.496450 0.000000 10 H 3.267489 4.516880 3.843466 2.598103 0.000000 11 H 2.112682 3.843430 4.516832 4.218284 2.266532 12 H 1.088969 2.496451 4.281987 4.872588 4.218310 13 H 3.328350 4.927638 4.304594 2.491745 1.763005 14 H 2.174889 4.304600 4.927654 4.182412 2.890816 15 C 3.700085 3.403020 3.403073 4.069167 5.610653 16 C 2.970508 3.855402 3.386491 2.601208 3.835004 17 C 2.253038 3.386460 3.855428 3.664430 4.219708 18 H 3.707147 2.784931 2.784989 4.118065 5.655473 19 H 3.660478 4.744078 3.923210 2.369662 3.634310 20 H 2.355316 3.923218 4.744118 4.424056 4.438514 21 H 4.698859 4.395659 4.395711 4.947877 6.615937 22 O 2.845246 3.115004 3.936210 4.463482 5.334017 23 O 3.805947 3.936158 3.115035 2.926478 4.813349 11 12 13 14 15 11 H 0.000000 12 H 2.598109 0.000000 13 H 2.890843 4.182387 0.000000 14 H 1.763005 2.491745 2.315745 0.000000 15 C 5.610618 4.069088 4.953540 4.953558 0.000000 16 C 4.219709 3.664383 2.775484 3.296901 2.293885 17 C 3.834977 2.601136 3.296863 2.775500 2.293886 18 H 5.655429 4.117995 5.334429 5.334443 1.097749 19 H 4.438513 4.424011 2.277876 3.438319 3.250467 20 H 3.634317 2.369629 3.438283 2.277903 3.250464 21 H 6.615906 4.947796 5.803236 5.803257 1.097012 22 O 4.813317 2.926398 4.620433 3.993797 1.454734 23 O 5.333995 4.463416 3.993783 4.620459 1.454736 16 17 18 19 20 16 C 0.000000 17 C 1.367195 0.000000 18 H 2.957701 2.957699 0.000000 19 H 1.071280 2.250287 3.915121 0.000000 20 H 2.250283 1.071281 3.915124 2.864361 0.000000 21 H 3.039143 3.039148 1.865797 3.866838 3.866832 22 O 2.273362 1.407535 2.083227 3.307860 2.065163 23 O 1.407531 2.273362 2.083226 2.065162 3.307855 21 22 23 21 H 0.000000 22 O 2.076850 0.000000 23 O 2.076851 2.331069 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365063 1.0705301 0.9853547 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4399790598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124547932102E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.36D-08 Max=5.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 NDo= 72 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 0.000801653 0.003333536 -0.000938471 2 6 0.000801641 -0.003333524 -0.000938873 3 6 0.015275196 -0.005901210 0.012420849 4 6 0.000157850 -0.000043118 0.000698233 5 6 0.000157980 0.000043086 0.000698131 6 6 0.015277012 0.005901864 0.012422939 7 1 -0.000915987 -0.000235095 -0.000388810 8 1 -0.000915937 0.000235027 -0.000388799 9 1 0.000776916 -0.000311988 0.000449853 10 1 0.000375467 0.000156575 -0.000649795 11 1 0.000375574 -0.000156537 -0.000649949 12 1 0.000776792 0.000311951 0.000449808 13 1 -0.000623095 -0.000012539 0.000129490 14 1 -0.000623206 0.000012490 0.000129458 15 6 -0.001361534 -0.000000219 0.000753056 16 6 -0.014685424 0.003235633 -0.014498371 17 6 -0.014687399 -0.003235744 -0.014500430 18 1 -0.000048379 0.000000026 0.000044263 19 1 0.000759223 -0.000307545 0.001162245 20 1 0.000759306 0.000307556 0.001162315 21 1 -0.000114081 -0.000000007 0.000078241 22 8 -0.001159551 0.000629915 0.001177146 23 8 -0.001160020 -0.000630134 0.001177470 ------------------------------------------------------------------- Cartesian Forces: Max 0.015277012 RMS 0.005054337 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 = 0.000010552 at pt 45 Maximum DWI gradient std dev = 0.010366439 at pt 47 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.77331 # 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 0.642176 0.720627 1.441230 2 6 0 0.642214 -0.720700 1.441203 3 6 0 1.081707 -1.375903 0.334600 4 6 0 2.118062 -0.771142 -0.576868 5 6 0 2.118037 0.771216 -0.576822 6 6 0 1.081633 1.375893 0.334648 7 1 0 0.135176 1.239606 2.249827 8 1 0 0.135241 -1.239734 2.249782 9 1 0 0.896875 -2.440018 0.196615 10 1 0 3.105137 -1.131563 -0.208638 11 1 0 3.105088 1.131647 -0.208531 12 1 0 0.896757 2.440006 0.196708 13 1 0 2.033951 -1.157834 -1.608653 14 1 0 2.033953 1.157967 -1.608586 15 6 0 -2.370453 -0.000021 0.326371 16 6 0 -0.637409 -0.680663 -1.009992 17 6 0 -0.637413 0.680699 -1.009958 18 1 0 -2.201288 -0.000043 1.410945 19 1 0 -0.212225 -1.436554 -1.637678 20 1 0 -0.212256 1.436616 -1.637632 21 1 0 -3.416051 -0.000022 -0.005504 22 8 0 -1.713439 1.165962 -0.244955 23 8 0 -1.713420 -1.165971 -0.245002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441327 0.000000 3 C 2.411070 1.359050 0.000000 4 C 2.911415 2.500657 1.506832 0.000000 5 C 2.500653 2.911408 2.552409 1.542358 0.000000 6 C 1.359051 2.411069 2.751796 2.552411 1.506833 7 H 1.086378 2.180312 3.377115 3.995641 3.484404 8 H 2.180311 1.086378 2.140622 3.484409 3.995634 9 H 3.406408 2.137734 1.088826 2.207878 3.521572 10 H 3.495548 2.992788 2.109284 1.113470 2.174971 11 H 2.992755 3.495506 3.267548 2.174970 1.113471 12 H 2.137735 3.406409 3.822877 3.521573 2.207880 13 H 3.842843 3.380775 2.174983 1.105072 2.189287 14 H 3.380783 3.842857 3.332154 2.189287 1.105072 15 C 3.292139 3.292171 3.716252 4.642977 4.642964 16 C 3.099910 2.765392 2.290556 2.790771 3.144531 17 C 2.765369 3.099928 2.998804 3.144527 2.790753 18 H 2.933526 2.933559 3.718813 4.816926 4.816911 19 H 3.855270 3.274450 2.359622 2.645435 3.380796 20 H 3.274460 3.855303 3.670737 3.380798 2.645438 21 H 4.368247 4.368277 4.715776 5.616715 5.616702 22 O 2.930949 3.457126 3.822277 4.306150 3.866027 23 O 3.457089 2.930966 2.862297 3.866041 4.306142 6 7 8 9 10 6 C 0.000000 7 H 2.140623 0.000000 8 H 3.377114 2.479341 0.000000 9 H 3.822874 4.281997 2.497250 0.000000 10 H 3.267577 4.526275 3.856917 2.598597 0.000000 11 H 2.109281 3.856884 4.526228 4.218666 2.263210 12 H 1.088827 2.497251 4.281998 4.880024 4.218691 13 H 3.332131 4.923508 4.301084 2.489163 1.763001 14 H 2.174986 4.301090 4.923524 4.182966 2.889506 15 C 3.716196 3.393308 3.393361 4.079933 5.616824 16 C 2.998764 3.861443 3.396420 2.627785 3.853846 17 C 2.290497 3.396391 3.861471 3.680860 4.234748 18 H 3.718762 2.774801 2.774860 4.126341 5.662291 19 H 3.670694 4.732358 3.907916 2.366785 3.624923 20 H 2.359603 3.907923 4.732398 4.429778 4.432006 21 H 4.715719 4.385705 4.385758 4.959411 6.621748 22 O 2.862243 3.105920 3.927938 4.473456 5.338409 23 O 3.822223 3.927885 3.105951 2.938002 4.818817 11 12 13 14 15 11 H 0.000000 12 H 2.598604 0.000000 13 H 2.889532 4.182940 0.000000 14 H 1.763002 2.489162 2.315801 0.000000 15 C 5.616791 4.079854 4.948093 4.948110 0.000000 16 C 4.234748 3.680811 2.778894 3.297735 2.291851 17 C 3.853822 2.627714 3.297700 2.778910 2.291852 18 H 5.662248 4.126269 5.328761 5.328774 1.097687 19 H 4.432006 4.429733 2.263588 3.431866 3.252548 20 H 3.624929 2.366750 3.431830 2.263614 3.252545 21 H 6.621717 4.959329 5.797683 5.797703 1.097003 22 O 4.818786 2.937921 4.615477 3.987794 1.455197 23 O 5.338389 4.473389 3.987781 4.615502 1.455198 16 17 18 19 20 16 C 0.000000 17 C 1.361363 0.000000 18 H 2.961401 2.961399 0.000000 19 H 1.070580 2.248906 3.913315 0.000000 20 H 2.248902 1.070581 3.913318 2.873170 0.000000 21 H 3.032015 3.032019 1.866005 3.871965 3.871960 22 O 2.270054 1.406606 2.083163 3.311556 2.065515 23 O 1.406603 2.270053 2.083162 2.065514 3.311552 21 22 23 21 H 0.000000 22 O 2.077437 0.000000 23 O 2.077438 2.331933 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291673 1.0659590 0.9817270 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1007807779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157685781592E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000712212 0.002770618 -0.000529046 2 6 0.000712177 -0.002770668 -0.000529443 3 6 0.016169389 -0.006189661 0.012698718 4 6 0.000635976 -0.000098669 0.000976257 5 6 0.000636196 0.000098662 0.000976161 6 6 0.016171154 0.006190368 0.012700754 7 1 -0.000907790 -0.000227034 -0.000383621 8 1 -0.000907740 0.000226963 -0.000383612 9 1 0.001065596 -0.000401126 0.000656791 10 1 0.000468951 0.000171421 -0.000806757 11 1 0.000469072 -0.000171378 -0.000806913 12 1 0.001065520 0.000401108 0.000656786 13 1 -0.000739523 0.000006731 0.000155862 14 1 -0.000739628 -0.000006784 0.000155825 15 6 -0.001549088 -0.000000210 0.000850222 16 6 -0.015436805 0.002474391 -0.015414151 17 6 -0.015438657 -0.002474472 -0.015416140 18 1 -0.000060539 0.000000026 0.000051274 19 1 0.000543476 -0.000282159 0.000936947 20 1 0.000543553 0.000282162 0.000937014 21 1 -0.000136497 -0.000000011 0.000096774 22 8 -0.001638298 0.000633620 0.001209968 23 8 -0.001638706 -0.000633896 0.001210329 ------------------------------------------------------------------- Cartesian Forces: Max 0.016171154 RMS 0.005287627 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 = 0.000006427 at pt 34 Maximum DWI gradient std dev = 0.007220338 at pt 47 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.03110 # 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 0.642791 0.722890 1.440826 2 6 0 0.642829 -0.722962 1.440799 3 6 0 1.095786 -1.381189 0.345631 4 6 0 2.118811 -0.771235 -0.575930 5 6 0 2.118786 0.771309 -0.575884 6 6 0 1.095714 1.381178 0.345681 7 1 0 0.125980 1.237479 2.246180 8 1 0 0.126045 -1.237607 2.246134 9 1 0 0.909107 -2.444410 0.204316 10 1 0 3.110491 -1.129895 -0.217488 11 1 0 3.110442 1.129979 -0.217384 12 1 0 0.908989 2.444398 0.204409 13 1 0 2.025917 -1.157666 -1.607101 14 1 0 2.025919 1.157799 -1.607035 15 6 0 -2.371843 -0.000021 0.327128 16 6 0 -0.650898 -0.678552 -1.023399 17 6 0 -0.650904 0.678588 -1.023367 18 1 0 -2.201938 -0.000043 1.411514 19 1 0 -0.207339 -1.440184 -1.630051 20 1 0 -0.207370 1.440247 -1.630005 21 1 0 -3.417561 -0.000022 -0.004413 22 8 0 -1.714645 1.166366 -0.244185 23 8 0 -1.714627 -1.166376 -0.244232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445852 0.000000 3 C 2.414912 1.355664 0.000000 4 C 2.911760 2.499610 1.505954 0.000000 5 C 2.499605 2.911754 2.555185 1.542544 0.000000 6 C 1.355665 2.414911 2.762367 2.555186 1.505955 7 H 1.086504 2.181536 3.377873 3.996324 3.486063 8 H 2.181535 1.086504 2.138440 3.486068 3.996318 9 H 3.410524 2.136159 1.088696 2.207189 3.523193 10 H 3.503193 3.000811 2.106962 1.113798 2.174052 11 H 3.000781 3.503152 3.268300 2.174052 1.113799 12 H 2.136160 3.410524 3.832747 3.523194 2.207191 13 H 3.839191 3.375144 2.174459 1.105112 2.189288 14 H 3.375152 3.839205 3.335343 2.189287 1.105112 15 C 3.294077 3.294109 3.732615 4.645024 4.645011 16 C 3.116100 2.783518 2.327842 2.807153 3.158088 17 C 2.783497 3.116119 3.027831 3.158085 2.807137 18 H 2.935298 2.935331 3.730771 4.818043 4.818028 19 H 3.851220 3.266085 2.367475 2.640007 3.378288 20 H 3.266096 3.851253 3.682642 3.378290 2.640010 21 H 4.370101 4.370131 4.732911 5.618969 5.618957 22 O 2.931457 3.459251 3.838807 4.308101 3.867983 23 O 3.459215 2.931474 2.879671 3.867997 4.308094 6 7 8 9 10 6 C 0.000000 7 H 2.138441 0.000000 8 H 3.377872 2.475086 0.000000 9 H 3.832745 4.282383 2.497715 0.000000 10 H 3.268329 4.536675 3.871429 2.598453 0.000000 11 H 2.106958 3.871397 4.536630 4.219000 2.259873 12 H 1.088697 2.497716 4.282384 4.888809 4.219026 13 H 3.335321 4.918766 4.296898 2.486807 1.762979 14 H 2.174461 4.296904 4.918782 4.183799 2.888023 15 C 3.732560 3.384270 3.384324 4.093257 5.623984 16 C 3.027792 3.868444 3.406763 2.656907 3.873145 17 C 2.327788 3.406735 3.868474 3.700535 4.250663 18 H 3.730721 2.765380 2.765440 4.136527 5.670283 19 H 3.682601 4.722938 3.895767 2.370617 3.619338 20 H 2.367457 3.895773 4.722979 4.438673 4.428208 21 H 4.732856 4.376444 4.376497 4.973797 6.628535 22 O 2.879619 3.097560 3.920321 4.485860 5.343731 23 O 3.838756 3.920268 3.097591 2.952718 4.825329 11 12 13 14 15 11 H 0.000000 12 H 2.598462 0.000000 13 H 2.888049 4.183774 0.000000 14 H 1.762979 2.486805 2.315465 0.000000 15 C 5.623952 4.093178 4.941829 4.941846 0.000000 16 C 4.250662 3.700484 2.781295 3.298207 2.290410 17 C 3.873123 2.656838 3.298173 2.781311 2.290410 18 H 5.670241 4.136455 5.322301 5.322312 1.097616 19 H 4.428209 4.438627 2.251172 3.426001 3.254181 20 H 3.619343 2.370581 3.425967 2.251196 3.254180 21 H 6.628505 4.973714 5.791390 5.791409 1.097017 22 O 4.825299 2.952636 4.609823 3.981112 1.455598 23 O 5.343712 4.485792 3.981100 4.609848 1.455599 16 17 18 19 20 16 C 0.000000 17 C 1.357140 0.000000 18 H 2.965620 2.965618 0.000000 19 H 1.069979 2.248112 3.911975 0.000000 20 H 2.248110 1.069980 3.911979 2.880431 0.000000 21 H 3.025418 3.025421 1.866170 3.875860 3.875855 22 O 2.267698 1.405915 2.083100 3.314619 2.065765 23 O 1.405913 2.267697 2.083099 2.065764 3.314615 21 22 23 21 H 0.000000 22 O 2.077949 0.000000 23 O 2.077951 2.332742 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214400 1.0610219 0.9778730 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7240725734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191346371805E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000619911 0.002158606 -0.000196882 2 6 0.000619839 -0.002158699 -0.000197261 3 6 0.016117582 -0.005980254 0.012351461 4 6 0.001111043 -0.000137209 0.001197711 5 6 0.001111324 0.000137230 0.001197623 6 6 0.016119224 0.005980936 0.012353350 7 1 -0.000835568 -0.000205207 -0.000356924 8 1 -0.000835526 0.000205136 -0.000356914 9 1 0.001303620 -0.000457311 0.000833555 10 1 0.000525342 0.000164396 -0.000913805 11 1 0.000525467 -0.000164349 -0.000913958 12 1 0.001303578 0.000457315 0.000833579 13 1 -0.000813554 0.000028315 0.000178824 14 1 -0.000813648 -0.000028369 0.000178786 15 6 -0.001653772 -0.000000189 0.000899526 16 6 -0.015341331 0.001757751 -0.015392176 17 6 -0.015342945 -0.001757793 -0.015393997 18 1 -0.000066057 0.000000024 0.000054907 19 1 0.000283146 -0.000231962 0.000647828 20 1 0.000283206 0.000231957 0.000647884 21 1 -0.000152447 -0.000000014 0.000114508 22 8 -0.002034059 0.000570790 0.001115997 23 8 -0.002034376 -0.000571101 0.001116377 ------------------------------------------------------------------- Cartesian Forces: Max 0.016119224 RMS 0.005232847 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 = 0.000003882 at pt 34 Maximum DWI gradient std dev = 0.005229871 at pt 47 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.28890 # 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 0.643335 0.724654 1.440696 2 6 0 0.643373 -0.724726 1.440669 3 6 0 1.109910 -1.386290 0.356435 4 6 0 2.119975 -0.771353 -0.574796 5 6 0 2.119951 0.771428 -0.574750 6 6 0 1.109840 1.386281 0.356486 7 1 0 0.117526 1.235545 2.242765 8 1 0 0.117591 -1.235675 2.242720 9 1 0 0.923858 -2.449338 0.213867 10 1 0 3.116438 -1.128357 -0.227430 11 1 0 3.116391 1.128442 -0.227327 12 1 0 0.923740 2.449326 0.213960 13 1 0 2.017082 -1.157288 -1.605311 14 1 0 2.017083 1.157420 -1.605246 15 6 0 -2.373335 -0.000021 0.327935 16 6 0 -0.664391 -0.677032 -1.036858 17 6 0 -0.664398 0.677068 -1.036828 18 1 0 -2.202623 -0.000042 1.412118 19 1 0 -0.205198 -1.443082 -1.625141 20 1 0 -0.205228 1.443145 -1.625095 21 1 0 -3.419247 -0.000023 -0.003109 22 8 0 -1.716117 1.166723 -0.243491 23 8 0 -1.716098 -1.166733 -0.243538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449380 0.000000 3 C 2.418553 1.353103 0.000000 4 C 2.912166 2.498925 1.505181 0.000000 5 C 2.498921 2.912160 2.557936 1.542781 0.000000 6 C 1.353104 2.418552 2.772571 2.557937 1.505181 7 H 1.086646 2.182324 3.378918 3.997011 3.487622 8 H 2.182323 1.086646 2.136692 3.487625 3.997004 9 H 3.414385 2.134947 1.088582 2.206427 3.525037 10 H 3.511771 3.010237 2.105607 1.114026 2.173201 11 H 3.010208 3.511732 3.269651 2.173201 1.114026 12 H 2.134948 3.414385 3.842774 3.525038 2.206429 13 H 3.834976 3.369299 2.173442 1.105212 2.189196 14 H 3.369307 3.834990 3.337905 2.189196 1.105212 15 C 3.296011 3.296043 3.749074 4.647549 4.647536 16 C 3.132595 2.801903 2.364838 2.824021 3.172403 17 C 2.801884 3.132615 3.057253 3.172401 2.824007 18 H 2.936917 2.936950 3.742864 4.819503 4.819488 19 H 3.849473 3.261180 2.378945 2.638347 3.378416 20 H 3.261191 3.849506 3.696181 3.378417 2.638350 21 H 4.371990 4.372021 4.750187 5.621811 5.621799 22 O 2.932392 3.461382 3.855414 4.310627 3.870582 23 O 3.461346 2.932409 2.897326 3.870597 4.310620 6 7 8 9 10 6 C 0.000000 7 H 2.136693 0.000000 8 H 3.378918 2.471220 0.000000 9 H 3.842772 4.283102 2.497857 0.000000 10 H 3.269679 4.547898 3.886675 2.597526 0.000000 11 H 2.105604 3.886646 4.547854 4.219285 2.256799 12 H 1.088583 2.497858 4.283103 4.898664 4.219309 13 H 3.337885 4.913415 4.292033 2.484742 1.762946 14 H 2.173444 4.292040 4.913431 4.184855 2.886475 15 C 3.749020 3.376031 3.376085 4.108972 5.631979 16 C 3.057215 3.876245 3.417486 2.688479 3.892755 17 C 2.364788 3.417460 3.876277 3.723065 4.267248 18 H 3.742815 2.756763 2.756824 4.148463 5.679228 19 H 3.696141 4.715919 3.886844 2.381023 3.617446 20 H 2.378928 3.886850 4.715959 4.450622 4.427139 21 H 4.750134 4.367990 4.368043 4.990870 6.636162 22 O 2.897276 3.090057 3.913469 4.500505 5.349882 23 O 3.855364 3.913415 3.090088 2.970465 4.832716 11 12 13 14 15 11 H 0.000000 12 H 2.597535 0.000000 13 H 2.886500 4.184831 0.000000 14 H 1.762946 2.484739 2.314708 0.000000 15 C 5.631948 4.108892 4.934822 4.934838 0.000000 16 C 4.267247 3.723013 2.782819 3.298270 2.289431 17 C 3.892736 2.688411 3.298237 2.782836 2.289431 18 H 5.679188 4.148390 5.315074 5.315084 1.097541 19 H 4.427141 4.450577 2.240670 3.420751 3.255418 20 H 3.617451 2.380986 3.420717 2.240692 3.255417 21 H 6.636134 4.990788 5.784461 5.784479 1.097051 22 O 4.832687 2.970383 4.603515 3.973819 1.455938 23 O 5.349864 4.500438 3.973808 4.603540 1.455939 16 17 18 19 20 16 C 0.000000 17 C 1.354101 0.000000 18 H 2.970178 2.970177 0.000000 19 H 1.069470 2.247668 3.911140 0.000000 20 H 2.247666 1.069471 3.911143 2.886227 0.000000 21 H 3.019306 3.019308 1.866290 3.878598 3.878593 22 O 2.266052 1.405439 2.083044 3.317064 2.065919 23 O 1.405437 2.266051 2.083043 2.065918 3.317061 21 22 23 21 H 0.000000 22 O 2.078397 0.000000 23 O 2.078397 2.333457 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135419 1.0557730 0.9738405 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3185561560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224204971852E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000549976 0.001628757 0.000029369 2 6 0.000549860 -0.001628878 0.000029026 3 6 0.015518383 -0.005467125 0.011693099 4 6 0.001524685 -0.000153808 0.001351581 5 6 0.001525007 0.000153859 0.001351503 6 6 0.015519856 0.005467744 0.011694787 7 1 -0.000731746 -0.000176836 -0.000318828 8 1 -0.000731713 0.000176771 -0.000318820 9 1 0.001478096 -0.000480998 0.000966673 10 1 0.000547298 0.000141503 -0.000972153 11 1 0.000547421 -0.000141454 -0.000972296 12 1 0.001478083 0.000481017 0.000966720 13 1 -0.000849515 0.000048561 0.000198479 14 1 -0.000849599 -0.000048612 0.000198441 15 6 -0.001696932 -0.000000162 0.000915938 16 6 -0.014776327 0.001205680 -0.014790353 17 6 -0.014777675 -0.001205684 -0.014791940 18 1 -0.000063980 0.000000020 0.000055744 19 1 0.000035683 -0.000177837 0.000359647 20 1 0.000035729 0.000177830 0.000359688 21 1 -0.000163109 -0.000000015 0.000131766 22 8 -0.002334625 0.000467574 0.000930764 23 8 -0.002334857 -0.000467905 0.000931163 ------------------------------------------------------------------- Cartesian Forces: Max 0.015519856 RMS 0.005015450 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 = 0.000002342 at pt 34 Maximum DWI gradient std dev = 0.003921170 at pt 47 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.54671 # 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 0.643843 0.726031 1.440756 2 6 0 0.643880 -0.726103 1.440728 3 6 0 1.124022 -1.391093 0.367048 4 6 0 2.121543 -0.771482 -0.573489 5 6 0 2.121519 0.771556 -0.573444 6 6 0 1.123953 1.391084 0.367100 7 1 0 0.109902 1.233827 2.239613 8 1 0 0.109968 -1.233957 2.239567 9 1 0 0.940924 -2.454642 0.225110 10 1 0 3.122812 -1.127060 -0.238261 11 1 0 3.122766 1.127145 -0.238160 12 1 0 0.940806 2.454630 0.225203 13 1 0 2.007582 -1.156701 -1.603266 14 1 0 2.007581 1.156833 -1.603201 15 6 0 -2.374921 -0.000021 0.328788 16 6 0 -0.677874 -0.675935 -1.050258 17 6 0 -0.677882 0.675971 -1.050229 18 1 0 -2.203280 -0.000042 1.412745 19 1 0 -0.205625 -1.445328 -1.622859 20 1 0 -0.205654 1.445391 -1.622812 21 1 0 -3.421109 -0.000023 -0.001549 22 8 0 -1.717842 1.167019 -0.242914 23 8 0 -1.717823 -1.167029 -0.242960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452134 0.000000 3 C 2.421907 1.351124 0.000000 4 C 2.912615 2.498523 1.504519 0.000000 5 C 2.498520 2.912609 2.560582 1.543038 0.000000 6 C 1.351125 2.421906 2.782177 2.560583 1.504519 7 H 1.086794 2.182814 3.380110 3.997687 3.489066 8 H 2.182813 1.086794 2.135258 3.489069 3.997681 9 H 3.418001 2.133966 1.088489 2.205595 3.527017 10 H 3.521127 3.020741 2.105059 1.114160 2.172482 11 H 3.020714 3.521089 3.271510 2.172482 1.114161 12 H 2.133966 3.418001 3.852698 3.527017 2.205597 13 H 3.830214 3.363183 2.172039 1.105361 2.188994 14 H 3.363191 3.830227 3.339834 2.188994 1.105360 15 C 3.297963 3.297994 3.765521 4.650532 4.650519 16 C 3.149221 2.820383 2.401466 2.841333 3.187348 17 C 2.820367 3.149243 3.086792 3.187347 2.841322 18 H 2.938379 2.938413 3.754923 4.821239 4.821224 19 H 3.849952 3.259525 2.393873 2.640256 3.381042 20 H 3.259536 3.849984 3.711229 3.381043 2.640258 21 H 4.373925 4.373956 4.767510 5.625234 5.625222 22 O 2.933729 3.463566 3.871973 4.313692 3.873801 23 O 3.463530 2.933746 2.915201 3.873815 4.313686 6 7 8 9 10 6 C 0.000000 7 H 2.135259 0.000000 8 H 3.380109 2.467784 0.000000 9 H 3.852697 4.284113 2.497719 0.000000 10 H 3.271537 4.559745 3.902344 2.595732 0.000000 11 H 2.105056 3.902318 4.559703 4.219509 2.254205 12 H 1.088489 2.497720 4.284114 4.909273 4.219533 13 H 3.339814 4.907497 4.286523 2.483016 1.762911 14 H 2.172041 4.286529 4.907513 4.186076 2.884956 15 C 3.765469 3.368677 3.368731 4.126832 5.640641 16 C 3.086755 3.884718 3.428562 2.722291 3.912553 17 C 2.401420 3.428537 3.884751 3.748034 4.284330 18 H 3.754874 2.748992 2.749054 4.161917 5.688870 19 H 3.711192 4.711275 3.881058 2.397556 3.618963 20 H 2.393858 3.881064 4.711316 4.465391 4.428676 21 H 4.767459 4.360416 4.360470 5.010375 6.644482 22 O 2.915153 3.083513 3.907466 4.517135 5.356748 23 O 3.871925 3.907411 3.083544 2.990982 4.840803 11 12 13 14 15 11 H 0.000000 12 H 2.595742 0.000000 13 H 2.884980 4.186052 0.000000 14 H 1.762912 2.483013 2.313535 0.000000 15 C 5.640612 4.126753 4.927177 4.927192 0.000000 16 C 4.284329 3.747982 2.783636 3.297948 2.288797 17 C 3.912537 2.722225 3.297916 2.783653 2.288797 18 H 5.688832 4.161844 5.307122 5.307132 1.097463 19 H 4.428679 4.465346 2.232033 3.416125 3.256330 20 H 3.618968 2.397519 3.416091 2.232053 3.256329 21 H 6.644456 5.010293 5.777030 5.777048 1.097101 22 O 4.840774 2.990900 4.596630 3.966013 1.456221 23 O 5.356731 4.517068 3.966003 4.596654 1.456221 16 17 18 19 20 16 C 0.000000 17 C 1.351906 0.000000 18 H 2.974908 2.974907 0.000000 19 H 1.069045 2.247407 3.910801 0.000000 20 H 2.247406 1.069045 3.910805 2.890718 0.000000 21 H 3.013633 3.013634 1.866369 3.880321 3.880317 22 O 2.264909 1.405134 2.083000 3.318946 2.065991 23 O 1.405132 2.264908 2.082999 2.065990 3.318943 21 22 23 21 H 0.000000 22 O 2.078788 0.000000 23 O 2.078789 2.334048 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056417 1.0502601 0.9696682 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8918299788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255535354626E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506718 0.001209552 0.000171189 2 6 0.000506568 -0.001209689 0.000170884 3 6 0.014627418 -0.004802131 0.010886677 4 6 0.001852268 -0.000150848 0.001439776 5 6 0.001852608 0.000150922 0.001439707 6 6 0.014628714 0.004802665 0.010888149 7 1 -0.000617330 -0.000146504 -0.000275835 8 1 -0.000617307 0.000146448 -0.000275827 9 1 0.001587637 -0.000476271 0.001052994 10 1 0.000542076 0.000110522 -0.000988235 11 1 0.000542192 -0.000110470 -0.000988364 12 1 0.001587644 0.000476301 0.001053054 13 1 -0.000852882 0.000065075 0.000214644 14 1 -0.000852954 -0.000065122 0.000214607 15 6 -0.001694643 -0.000000136 0.000910698 16 6 -0.013964054 0.000814745 -0.013853369 17 6 -0.013965137 -0.000814724 -0.013854708 18 1 -0.000054633 0.000000019 0.000054426 19 1 -0.000172085 -0.000129878 0.000107258 20 1 -0.000172052 0.000129868 0.000107287 21 1 -0.000169548 -0.000000017 0.000148608 22 8 -0.002550537 0.000348598 0.000687988 23 8 -0.002550682 -0.000348925 0.000688392 ------------------------------------------------------------------- Cartesian Forces: Max 0.014628714 RMS 0.004711678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001394 at pt 34 Maximum DWI gradient std dev = 0.003065567 at pt 47 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80454 # 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 0.644345 0.727109 1.440950 2 6 0 0.644382 -0.727182 1.440922 3 6 0 1.138092 -1.395522 0.377494 4 6 0 2.123493 -0.771606 -0.572036 5 6 0 2.123469 0.771681 -0.571990 6 6 0 1.138023 1.395514 0.377548 7 1 0 0.103151 1.232336 2.236746 8 1 0 0.103217 -1.232467 2.236701 9 1 0 0.960041 -2.460156 0.237839 10 1 0 3.129463 -1.126066 -0.249775 11 1 0 3.129419 1.126152 -0.249675 12 1 0 0.959923 2.460145 0.237934 13 1 0 1.997570 -1.155927 -1.600955 14 1 0 1.997569 1.156058 -1.600891 15 6 0 -2.376593 -0.000021 0.329685 16 6 0 -0.691347 -0.675136 -1.063511 17 6 0 -0.691355 0.675172 -1.063483 18 1 0 -2.203832 -0.000042 1.413385 19 1 0 -0.208368 -1.447023 -1.623000 20 1 0 -0.208397 1.447086 -1.622953 21 1 0 -3.423147 -0.000023 0.000311 22 8 0 -1.719815 1.167245 -0.242494 23 8 0 -1.719797 -1.167255 -0.242539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454292 0.000000 3 C 2.424931 1.349558 0.000000 4 C 2.913098 2.498348 1.503959 0.000000 5 C 2.498345 2.913092 2.563057 1.543288 0.000000 6 C 1.349558 2.424930 2.791036 2.563059 1.503959 7 H 1.086939 2.183112 3.381355 3.998352 3.490400 8 H 2.183112 1.086939 2.134058 3.490402 3.998347 9 H 3.421375 2.133131 1.088417 2.204703 3.529046 10 H 3.531094 3.032028 2.105145 1.114213 2.171933 11 H 3.032003 3.531059 3.273770 2.171933 1.114213 12 H 2.133132 3.421375 3.862304 3.529046 2.204705 13 H 3.824949 3.356778 2.170339 1.105547 2.188674 14 H 3.356786 3.824963 3.341149 2.188674 1.105547 15 C 3.299954 3.299985 3.781893 4.653946 4.653934 16 C 3.165863 2.838849 2.437683 2.859052 3.202821 17 C 2.838834 3.165886 3.116258 3.202820 2.859041 18 H 2.939663 2.939696 3.766814 4.823167 4.823153 19 H 3.852500 3.260823 2.411966 2.645427 3.385961 20 H 3.260834 3.852532 3.727632 3.385961 2.645429 21 H 4.375917 4.375947 4.784828 5.629221 5.629210 22 O 2.935465 3.465858 3.888417 4.317263 3.877612 23 O 3.465822 2.935481 2.933270 3.877626 4.317257 6 7 8 9 10 6 C 0.000000 7 H 2.134058 0.000000 8 H 3.381354 2.464803 0.000000 9 H 3.862304 4.285370 2.497363 0.000000 10 H 3.273795 4.572026 3.918170 2.593059 0.000000 11 H 2.105142 3.918145 4.571985 4.219654 2.252219 12 H 1.088417 2.497364 4.285371 4.920302 4.219677 13 H 3.341130 4.901080 4.280425 2.481662 1.762885 14 H 2.170341 4.280432 4.901096 4.187410 2.883538 15 C 3.781843 3.362249 3.362304 4.146544 5.649815 16 C 3.116222 3.893761 3.439964 2.758060 3.932441 17 C 2.437640 3.439940 3.893796 3.775028 4.301771 18 H 3.766766 2.742052 2.742115 4.176621 5.698953 19 H 3.727596 4.708890 3.878197 2.419575 3.623517 20 H 2.411952 3.878203 4.708931 4.482671 4.432611 21 H 4.784778 4.353749 4.353803 5.031999 6.653361 22 O 2.933223 3.077998 3.902367 4.535459 5.364218 23 O 3.888371 3.902312 3.078030 3.013949 4.849441 11 12 13 14 15 11 H 0.000000 12 H 2.593070 0.000000 13 H 2.883562 4.187386 0.000000 14 H 1.762885 2.481658 2.311985 0.000000 15 C 5.649787 4.146466 4.919024 4.919038 0.000000 16 C 4.301769 3.774975 2.783932 3.297320 2.288412 17 C 3.932427 2.757995 3.297290 2.783949 2.288412 18 H 5.698916 4.176548 5.298499 5.298509 1.097384 19 H 4.432614 4.482626 2.225171 3.412137 3.256991 20 H 3.623521 2.419537 3.412103 2.225190 3.256991 21 H 6.653336 5.031918 5.769258 5.769275 1.097161 22 O 4.849414 3.013868 4.589281 3.957817 1.456453 23 O 5.364202 4.535393 3.957808 4.589305 1.456453 16 17 18 19 20 16 C 0.000000 17 C 1.350308 0.000000 18 H 2.979660 2.979660 0.000000 19 H 1.068693 2.247230 3.910916 0.000000 20 H 2.247229 1.068694 3.910919 2.894108 0.000000 21 H 3.008359 3.008360 1.866416 3.881205 3.881201 22 O 2.264108 1.404952 2.082970 3.320341 2.066002 23 O 1.404951 2.264106 2.082969 2.066001 3.320339 21 22 23 21 H 0.000000 22 O 2.079136 0.000000 23 O 2.079136 2.334500 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978602 1.0445219 0.9653839 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4499562571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284958596256E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.61D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000488875 0.000891705 0.000256909 2 6 0.000488692 -0.000891848 0.000256646 3 6 0.013601511 -0.004090589 0.010022360 4 6 0.002090119 -0.000134129 0.001470908 5 6 0.002090457 0.000134223 0.001470844 6 6 0.013602631 0.004091037 0.010023616 7 1 -0.000505254 -0.000117141 -0.000232374 8 1 -0.000505242 0.000117094 -0.000232369 9 1 0.001637373 -0.000449098 0.001095564 10 1 0.000518001 0.000078357 -0.000970627 11 1 0.000518105 -0.000078306 -0.000970741 12 1 0.001637397 0.000449134 0.001095634 13 1 -0.000829676 0.000076632 0.000227125 14 1 -0.000829737 -0.000076675 0.000227091 15 6 -0.001658633 -0.000000112 0.000891557 16 6 -0.013033335 0.000548343 -0.012745727 17 6 -0.013034183 -0.000548306 -0.012746821 18 1 -0.000039146 0.000000018 0.000051495 19 1 -0.000332050 -0.000091654 -0.000094643 20 1 -0.000332026 0.000091645 -0.000094625 21 1 -0.000172622 -0.000000018 0.000165010 22 8 -0.002700594 0.000233320 0.000416380 23 8 -0.002700664 -0.000233631 0.000416788 ------------------------------------------------------------------- Cartesian Forces: Max 0.013602631 RMS 0.004368300 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 = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548040 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06238 # 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 0.644872 0.727958 1.441248 2 6 0 0.644910 -0.728031 1.441219 3 6 0 1.152110 -1.399535 0.387790 4 6 0 2.125800 -0.771716 -0.570459 5 6 0 2.125777 0.771791 -0.570414 6 6 0 1.152042 1.399527 0.387846 7 1 0 0.097275 1.231075 2.234179 8 1 0 0.097340 -1.231206 2.234134 9 1 0 0.980915 -2.465720 0.251829 10 1 0 3.136275 -1.125396 -0.261772 11 1 0 3.136232 1.125483 -0.261673 12 1 0 0.980797 2.465709 0.251925 13 1 0 1.987212 -1.154996 -1.598371 14 1 0 1.987210 1.155127 -1.598307 15 6 0 -2.378341 -0.000021 0.330628 16 6 0 -0.704811 -0.674548 -1.076556 17 6 0 -0.704820 0.674584 -1.076529 18 1 0 -2.204197 -0.000042 1.414027 19 1 0 -0.213151 -1.448272 -1.625291 20 1 0 -0.213181 1.448335 -1.625244 21 1 0 -3.425363 -0.000023 0.002519 22 8 0 -1.722041 1.167401 -0.242263 23 8 0 -1.722023 -1.167412 -0.242308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455989 0.000000 3 C 2.427610 1.348288 0.000000 4 C 2.913612 2.498358 1.503486 0.000000 5 C 2.498356 2.913606 2.565315 1.543508 0.000000 6 C 1.348289 2.427608 2.799062 2.565317 1.503487 7 H 1.087074 2.183297 3.382593 3.999010 3.491633 8 H 2.183296 1.087074 2.133039 3.491636 3.999005 9 H 3.424503 2.132396 1.088367 2.203762 3.531044 10 H 3.541509 3.043843 2.105706 1.114198 2.171563 11 H 3.043820 3.541475 3.276318 2.171563 1.114198 12 H 2.132396 3.424503 3.871424 3.531044 2.203764 13 H 3.819250 3.350102 2.168417 1.105763 2.188242 14 H 3.350110 3.819263 3.341896 2.188242 1.105763 15 C 3.302007 3.302038 3.798156 4.657763 4.657752 16 C 3.182452 2.857236 2.473473 2.877140 3.218743 17 C 2.857222 3.182476 3.145534 3.218742 2.877131 18 H 2.940735 2.940768 3.778431 4.825199 4.825185 19 H 3.856922 3.264736 2.432861 2.653506 3.392939 20 H 3.264747 3.856953 3.745223 3.392939 2.653508 21 H 4.377980 4.378010 4.802116 5.633758 5.633747 22 O 2.937617 3.468318 3.904724 4.321316 3.881996 23 O 3.468282 2.937633 2.951532 3.882010 4.321311 6 7 8 9 10 6 C 0.000000 7 H 2.133040 0.000000 8 H 3.382592 2.462280 0.000000 9 H 3.871423 4.286819 2.496850 0.000000 10 H 3.276343 4.584567 3.933938 2.589562 0.000000 11 H 2.105703 3.933916 4.584528 4.219694 2.250879 12 H 1.088367 2.496852 4.286820 4.931429 4.219717 13 H 3.341878 4.894245 4.273817 2.480700 1.762872 14 H 2.168418 4.273824 4.894261 4.188814 2.882266 15 C 3.798107 3.356751 3.356806 4.167790 5.659364 16 C 3.145499 3.903294 3.451663 2.795456 3.952351 17 C 2.473434 3.451641 3.903330 3.803649 4.319464 18 H 3.778384 2.735885 2.735949 4.192280 5.709236 19 H 3.745188 4.708586 3.877975 2.446339 3.630715 20 H 2.432847 3.877981 4.708627 4.502122 4.438694 21 H 4.802068 4.347974 4.348029 5.055403 6.662688 22 O 2.951487 3.073553 3.898205 4.555180 5.372200 23 O 3.904679 3.898149 3.073584 3.039021 4.858519 11 12 13 14 15 11 H 0.000000 12 H 2.589573 0.000000 13 H 2.882289 4.188791 0.000000 14 H 1.762873 2.480695 2.310122 0.000000 15 C 5.659337 4.167713 4.910504 4.910518 0.000000 16 C 4.319462 3.803597 2.783901 3.296499 2.288199 17 C 3.952339 2.795393 3.296470 2.783918 2.288199 18 H 5.709200 4.192207 5.289269 5.289278 1.097306 19 H 4.438698 4.502078 2.219985 3.408813 3.257468 20 H 3.630720 2.446302 3.408780 2.220004 3.257467 21 H 6.662664 5.055322 5.761317 5.761333 1.097228 22 O 4.858493 3.038940 4.581606 3.949373 1.456643 23 O 5.372186 4.555114 3.949364 4.581629 1.456643 16 17 18 19 20 16 C 0.000000 17 C 1.349131 0.000000 18 H 2.984312 2.984312 0.000000 19 H 1.068405 2.247086 3.911405 0.000000 20 H 2.247085 1.068405 3.911408 2.896608 0.000000 21 H 3.003463 3.003463 1.866441 3.881429 3.881426 22 O 2.263532 1.404851 2.082953 3.321334 2.065967 23 O 1.404850 2.263531 2.082953 2.065966 3.321332 21 22 23 21 H 0.000000 22 O 2.079448 0.000000 23 O 2.079448 2.334812 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902777 1.0385870 0.9610048 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9974623665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312299905658E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494528 0.000655794 0.000308810 2 6 0.000494321 -0.000655937 0.000308590 3 6 0.012533050 -0.003399089 0.009152179 4 6 0.002245910 -0.000110191 0.001457041 5 6 0.002246234 0.000110298 0.001456984 6 6 0.012534009 0.003399457 0.009153234 7 1 -0.000402742 -0.000090567 -0.000191407 8 1 -0.000402741 0.000090530 -0.000191406 9 1 0.001635820 -0.000406054 0.001100701 10 1 0.000482508 0.000049739 -0.000928074 11 1 0.000482600 -0.000049689 -0.000928172 12 1 0.001635857 0.000406092 0.001100776 13 1 -0.000786071 0.000082935 0.000235809 14 1 -0.000786121 -0.000082972 0.000235777 15 6 -0.001597768 -0.000000094 0.000863824 16 6 -0.012058760 0.000369626 -0.011575339 17 6 -0.012059404 -0.000369584 -0.011576198 18 1 -0.000019073 0.000000016 0.000047406 19 1 -0.000446072 -0.000063238 -0.000244124 20 1 -0.000446055 0.000063232 -0.000244113 21 1 -0.000173027 -0.000000017 0.000180901 22 8 -0.002803496 0.000134251 0.000138196 23 8 -0.002803507 -0.000134538 0.000138606 ------------------------------------------------------------------- Cartesian Forces: Max 0.012534009 RMS 0.004013748 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002303617 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32022 # 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 0.645459 0.728628 1.441631 2 6 0 0.645495 -0.728701 1.441602 3 6 0 1.166079 -1.403115 0.397949 4 6 0 2.128442 -0.771805 -0.568782 5 6 0 2.128420 0.771880 -0.568736 6 6 0 1.166013 1.403107 0.398005 7 1 0 0.092246 1.230035 2.231911 8 1 0 0.092312 -1.230166 2.231866 9 1 0 1.003236 -2.471186 0.266851 10 1 0 3.143163 -1.125032 -0.274070 11 1 0 3.143122 1.125119 -0.273973 12 1 0 1.003119 2.471176 0.266948 13 1 0 1.976670 -1.153947 -1.595508 14 1 0 1.976668 1.154078 -1.595445 15 6 0 -2.380157 -0.000022 0.331615 16 6 0 -0.718272 -0.674110 -1.089350 17 6 0 -0.718282 0.674145 -1.089324 18 1 0 -2.204294 -0.000042 1.414662 19 1 0 -0.219707 -1.449176 -1.629437 20 1 0 -0.219736 1.449239 -1.629389 21 1 0 -3.427759 -0.000023 0.005131 22 8 0 -1.724531 1.167493 -0.242252 23 8 0 -1.724513 -1.167504 -0.242297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457329 0.000000 3 C 2.429948 1.347239 0.000000 4 C 2.914155 2.498526 1.503085 0.000000 5 C 2.498524 2.914150 2.567330 1.543685 0.000000 6 C 1.347240 2.429947 2.806222 2.567331 1.503085 7 H 1.087196 2.183419 3.383787 3.999667 3.492783 8 H 2.183419 1.087196 2.132168 3.492785 3.999662 9 H 3.427378 2.131730 1.088338 2.202787 3.532948 10 H 3.552213 3.055971 2.106609 1.114129 2.171360 11 H 3.055949 3.552180 3.279046 2.171360 1.114129 12 H 2.131730 3.427378 3.879928 3.532948 2.202788 13 H 3.813191 3.343187 2.166336 1.105999 2.187715 14 H 3.343195 3.813205 3.342141 2.187714 1.105999 15 C 3.304151 3.304182 3.814297 4.661956 4.661944 16 C 3.198953 2.875511 2.508841 2.895569 3.235054 17 C 2.875498 3.198977 3.174556 3.235054 2.895561 18 H 2.941560 2.941593 3.789688 4.827242 4.827229 19 H 3.863004 3.270923 2.456179 2.664137 3.401746 20 H 3.270934 3.863035 3.763842 3.401744 2.664139 21 H 4.380133 4.380162 4.819369 5.638829 5.638819 22 O 2.940224 3.471015 3.920906 4.325841 3.886943 23 O 3.470979 2.940239 2.970008 3.886957 4.325836 6 7 8 9 10 6 C 0.000000 7 H 2.132168 0.000000 8 H 3.383786 2.460201 0.000000 9 H 3.879929 4.288403 2.496236 0.000000 10 H 3.279069 4.597214 3.949489 2.585347 0.000000 11 H 2.106607 3.949468 4.597177 4.219599 2.250150 12 H 1.088339 2.496237 4.288404 4.942362 4.219621 13 H 3.342123 4.887081 4.266779 2.480136 1.762878 14 H 2.166338 4.266786 4.887097 4.190257 2.881160 15 C 3.814249 3.352155 3.352210 4.190250 5.669177 16 C 3.174521 3.913245 3.463628 2.834141 3.972241 17 C 2.508805 3.463607 3.913281 3.833529 4.337331 18 H 3.789642 2.730400 2.730463 4.208595 5.719503 19 H 3.763809 4.710148 3.880075 2.477095 3.640190 20 H 2.456167 3.880081 4.710189 4.523397 4.446667 21 H 4.819322 4.343044 4.343098 5.080242 6.672377 22 O 2.969964 3.070192 3.894990 4.576011 5.380625 23 O 3.920863 3.894934 3.070222 3.065849 4.867965 11 12 13 14 15 11 H 0.000000 12 H 2.585358 0.000000 13 H 2.881181 4.190234 0.000000 14 H 1.762879 2.480131 2.308025 0.000000 15 C 5.669152 4.190173 4.901764 4.901778 0.000000 16 C 4.337329 3.833477 2.783730 3.295618 2.288099 17 C 3.972230 2.834080 3.295590 2.783747 2.288099 18 H 5.719469 4.208522 5.279496 5.279505 1.097232 19 H 4.446672 4.523355 2.216390 3.406193 3.257809 20 H 3.640195 2.477059 3.406160 2.216407 3.257809 21 H 6.672355 5.080162 5.753385 5.753401 1.097298 22 O 4.867940 3.065770 4.573759 3.940835 1.456798 23 O 5.380612 4.575947 3.940827 4.573782 1.456798 16 17 18 19 20 16 C 0.000000 17 C 1.348255 0.000000 18 H 2.988763 2.988763 0.000000 19 H 1.068171 2.246952 3.912175 0.000000 20 H 2.246952 1.068171 3.912178 2.898416 0.000000 21 H 2.998933 2.998933 1.866453 3.881167 3.881164 22 O 2.263102 1.404799 2.082948 3.322007 2.065899 23 O 1.404798 2.263101 2.082948 2.065898 3.322006 21 22 23 21 H 0.000000 22 O 2.079731 0.000000 23 O 2.079731 2.334997 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829432 1.0324756 0.9565388 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5375086866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337506571528E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521948 0.000482596 0.000341592 2 6 0.000521725 -0.000482733 0.000341405 3 6 0.011473923 -0.002765527 0.008306057 4 6 0.002332305 -0.000084636 0.001411264 5 6 0.002332603 0.000084750 0.001411211 6 6 0.011474738 0.002765823 0.008306934 7 1 -0.000313066 -0.000067782 -0.000154668 8 1 -0.000313074 0.000067753 -0.000154670 9 1 0.001592847 -0.000353477 0.001075915 10 1 0.000441389 0.000027008 -0.000868376 11 1 0.000441470 -0.000026960 -0.000868458 12 1 0.001592890 0.000353516 0.001075989 13 1 -0.000727976 0.000084415 0.000240770 14 1 -0.000728015 -0.000084447 0.000240743 15 6 -0.001519125 -0.000000077 0.000831229 16 6 -0.011083790 0.000250148 -0.010410557 17 6 -0.011084264 -0.000250107 -0.010411210 18 1 0.000003923 0.000000015 0.000042547 19 1 -0.000520520 -0.000043101 -0.000346334 20 1 -0.000520507 0.000043096 -0.000346328 21 1 -0.000171331 -0.000000017 0.000196147 22 8 -0.002874066 0.000057245 -0.000130803 23 8 -0.002874025 -0.000057500 -0.000130400 ------------------------------------------------------------------- Cartesian Forces: Max 0.011474738 RMS 0.003664840 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271062 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57808 # 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 0.646141 0.729158 1.442095 2 6 0 0.646178 -0.729232 1.442066 3 6 0 1.180007 -1.406263 0.407979 4 6 0 2.131399 -0.771868 -0.567020 5 6 0 2.131377 0.771943 -0.566974 6 6 0 1.179942 1.406256 0.408036 7 1 0 0.088024 1.229202 2.229934 8 1 0 0.088090 -1.229334 2.229888 9 1 0 1.026698 -2.476430 0.282686 10 1 0 3.150073 -1.124933 -0.286507 11 1 0 3.150032 1.125021 -0.286410 12 1 0 1.026582 2.476420 0.282783 13 1 0 1.966102 -1.152824 -1.592366 14 1 0 1.966099 1.152954 -1.592303 15 6 0 -2.382032 -0.000022 0.332652 16 6 0 -0.731737 -0.673779 -1.101869 17 6 0 -0.731747 0.673815 -1.101844 18 1 0 -2.204039 -0.000041 1.415280 19 1 0 -0.227790 -1.449819 -1.635147 20 1 0 -0.227819 1.449882 -1.635099 21 1 0 -3.430340 -0.000024 0.008206 22 8 0 -1.727305 1.167531 -0.242488 23 8 0 -1.727287 -1.167542 -0.242533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458390 0.000000 3 C 2.431961 1.346359 0.000000 4 C 2.914724 2.498825 1.502740 0.000000 5 C 2.498823 2.914719 2.569090 1.543812 0.000000 6 C 1.346359 2.431960 2.812520 2.569092 1.502740 7 H 1.087303 2.183514 3.384911 4.000326 3.493862 8 H 2.183513 1.087303 2.131418 3.493864 4.000322 9 H 3.429993 2.131117 1.088328 2.201793 3.534709 10 H 3.563059 3.068230 2.107751 1.114019 2.171300 11 H 3.068209 3.563028 3.281855 2.171300 1.114019 12 H 2.131118 3.429992 3.887730 3.534708 2.201795 13 H 3.806849 3.336076 2.164152 1.106248 2.187115 14 H 3.336084 3.806863 3.341954 2.187114 1.106248 15 C 3.306418 3.306448 3.830315 4.666499 4.666489 16 C 3.215359 2.893670 2.543804 2.914315 3.251714 17 C 2.893659 3.215384 3.203295 3.251714 2.914308 18 H 2.942104 2.942137 3.800511 4.829209 4.829195 19 H 3.870544 3.279070 2.481563 2.676992 3.412168 20 H 3.279081 3.870575 3.783346 3.412166 2.676994 21 H 4.382401 4.382430 4.836593 5.644428 5.644419 22 O 2.943338 3.474025 3.937003 4.330842 3.892455 23 O 3.473990 2.943352 2.988731 3.892468 4.330838 6 7 8 9 10 6 C 0.000000 7 H 2.131418 0.000000 8 H 3.384910 2.458535 0.000000 9 H 3.887731 4.290057 2.495563 0.000000 10 H 3.281878 4.609833 3.964705 2.580551 0.000000 11 H 2.107749 3.964686 4.609797 4.219344 2.249953 12 H 1.088328 2.495564 4.290058 4.952850 4.219366 13 H 3.341937 4.879671 4.259391 2.479966 1.762905 14 H 2.164154 4.259398 4.879688 4.191716 2.880219 15 C 3.830269 3.348409 3.348465 4.213613 5.679169 16 C 3.203260 3.923551 3.475826 2.873784 3.992092 17 C 2.543770 3.475805 3.923588 3.864336 4.355318 18 H 3.800466 2.725482 2.725546 4.225273 5.729570 19 H 3.783315 4.713357 3.884185 2.511126 3.651621 20 H 2.481552 3.884191 4.713398 4.546167 4.456290 21 H 4.836547 4.338889 4.338943 5.106184 6.682373 22 O 2.988689 3.067914 3.892719 4.597694 5.389447 23 O 3.936961 3.892663 3.067944 3.094104 4.877744 11 12 13 14 15 11 H 0.000000 12 H 2.580563 0.000000 13 H 2.880241 4.191693 0.000000 14 H 1.762905 2.479960 2.305777 0.000000 15 C 5.679145 4.213538 4.892945 4.892959 0.000000 16 C 4.355317 3.864285 2.783595 3.294813 2.288072 17 C 3.992083 2.873725 3.294785 2.783612 2.288072 18 H 5.729537 4.225201 5.269242 5.269251 1.097162 19 H 4.456296 4.546125 2.214317 3.404322 3.258052 20 H 3.651627 2.511091 3.404290 2.214334 3.258051 21 H 6.682352 5.106106 5.745638 5.745654 1.097367 22 O 4.877721 3.094026 4.565903 3.932359 1.456926 23 O 5.389435 4.597631 3.932351 4.565926 1.456926 16 17 18 19 20 16 C 0.000000 17 C 1.347594 0.000000 18 H 2.992931 2.992931 0.000000 19 H 1.067981 2.246821 3.913121 0.000000 20 H 2.246821 1.067982 3.913124 2.899700 0.000000 21 H 2.994774 2.994774 1.866459 3.880572 3.880570 22 O 2.262767 1.404771 2.082954 3.322433 2.065804 23 O 1.404771 2.262766 2.082953 2.065803 3.322432 21 22 23 21 H 0.000000 22 O 2.079990 0.000000 23 O 2.079990 2.335073 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758828 1.0262001 0.9519867 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0721252327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360600208797E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.46D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000569127 0.000356006 0.000364238 2 6 0.000568896 -0.000356133 0.000364080 3 6 0.010451446 -0.002208243 0.007500006 4 6 0.002363225 -0.000061387 0.001345977 5 6 0.002363495 0.000061502 0.001345929 6 6 0.010452135 0.002208480 0.007500729 7 1 -0.000236878 -0.000049144 -0.000122866 8 1 -0.000236894 0.000049122 -0.000122871 9 1 0.001518402 -0.000296908 0.001028647 10 1 0.000398701 0.000010623 -0.000797946 11 1 0.000398770 -0.000010579 -0.000798013 12 1 0.001518448 0.000296944 0.001028719 13 1 -0.000660683 0.000081986 0.000242225 14 1 -0.000660712 -0.000082014 0.000242200 15 6 -0.001428616 -0.000000065 0.000796455 16 6 -0.010134098 0.000169957 -0.009292668 17 6 -0.010134438 -0.000169922 -0.009293149 18 1 0.000028273 0.000000013 0.000037206 19 1 -0.000563077 -0.000029259 -0.000409506 20 1 -0.000563067 0.000029257 -0.000409500 21 1 -0.000167965 -0.000000016 0.000210548 22 8 -0.002922285 0.000002994 -0.000380415 23 8 -0.002922205 -0.000003214 -0.000380026 ------------------------------------------------------------------- Cartesian Forces: Max 0.010452135 RMS 0.003331078 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002386967 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83593 # 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 0.646963 0.729579 1.442640 2 6 0 0.647000 -0.729653 1.442611 3 6 0 1.193902 -1.408996 0.417888 4 6 0 2.134656 -0.771907 -0.565182 5 6 0 2.134634 0.771982 -0.565137 6 6 0 1.193837 1.408989 0.417946 7 1 0 0.084561 1.228553 2.228233 8 1 0 0.084626 -1.228685 2.228187 9 1 0 1.051009 -2.481353 0.299127 10 1 0 3.156972 -1.125049 -0.298936 11 1 0 3.156932 1.125138 -0.298841 12 1 0 1.050894 2.481344 0.299226 13 1 0 1.955652 -1.151666 -1.588945 14 1 0 1.955649 1.151795 -1.588882 15 6 0 -2.383959 -0.000022 0.333741 16 6 0 -0.745210 -0.673528 -1.114098 17 6 0 -0.745221 0.673563 -1.114074 18 1 0 -2.203353 -0.000041 1.415873 19 1 0 -0.237191 -1.450267 -1.642160 20 1 0 -0.237219 1.450330 -1.642113 21 1 0 -3.433111 -0.000024 0.011810 22 8 0 -1.730391 1.167526 -0.242995 23 8 0 -1.730373 -1.167538 -0.243040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459232 0.000000 3 C 2.433673 1.345610 0.000000 4 C 2.915311 2.499228 1.502441 0.000000 5 C 2.499226 2.915307 2.570600 1.543889 0.000000 6 C 1.345611 2.433672 2.817986 2.570601 1.502441 7 H 1.087395 2.183599 3.385949 4.000987 3.494878 8 H 2.183599 1.087395 2.130772 3.494879 4.000983 9 H 3.432340 2.130548 1.088334 2.200801 3.536295 10 H 3.573916 3.080468 2.109053 1.113878 2.171351 11 H 3.080449 3.573886 3.284665 2.171351 1.113878 12 H 2.130548 3.432340 3.894776 3.536295 2.200803 13 H 3.800297 3.328813 2.161911 1.106503 2.186467 14 H 3.328821 3.800311 3.341413 2.186467 1.106503 15 C 3.308846 3.308876 3.846216 4.671376 4.671365 16 C 3.231682 2.911728 2.578381 2.933363 3.268694 17 C 2.911718 3.231707 3.231742 3.268694 2.933357 18 H 2.942341 2.942373 3.810836 4.831013 4.831000 19 H 3.879363 3.288905 2.508690 2.691786 3.424022 20 H 3.288915 3.879393 3.803611 3.424020 2.691788 21 H 4.384815 4.384843 4.853797 5.650554 5.650544 22 O 2.947029 3.477434 3.953065 4.336335 3.898545 23 O 3.477398 2.947043 3.007741 3.898557 4.336331 6 7 8 9 10 6 C 0.000000 7 H 2.130772 0.000000 8 H 3.385949 2.457237 0.000000 9 H 3.894776 4.291721 2.494864 0.000000 10 H 3.284687 4.622308 3.979498 2.575328 0.000000 11 H 2.109051 3.979480 4.622274 4.218916 2.250187 12 H 1.088334 2.494865 4.291722 4.962696 4.218937 13 H 3.341396 4.872090 4.251725 2.480174 1.762952 14 H 2.161912 4.251732 4.872107 4.193175 2.879437 15 C 3.846170 3.345457 3.345512 4.237595 5.689277 16 C 3.231709 3.934159 3.488223 2.914077 4.011905 17 C 2.578349 3.488203 3.934197 3.895777 4.373393 18 H 3.810791 2.721015 2.721079 4.242040 5.739277 19 H 3.803581 4.718002 3.890020 2.547782 3.664745 20 H 2.508680 3.890026 4.718043 4.570129 4.467352 21 H 4.853753 4.335429 4.335483 5.132921 6.692640 22 O 3.007700 3.066715 3.891383 4.620001 5.398643 23 O 3.953024 3.891326 3.066745 3.123482 4.887849 11 12 13 14 15 11 H 0.000000 12 H 2.575340 0.000000 13 H 2.879458 4.193153 0.000000 14 H 1.762952 2.480168 2.303461 0.000000 15 C 5.689254 4.237520 4.884181 4.884194 0.000000 16 C 4.373392 3.895727 2.783658 3.294217 2.288088 17 C 4.011898 2.914020 3.294189 2.783675 2.288088 18 H 5.739245 4.241968 5.258564 5.258572 1.097100 19 H 4.467358 4.570088 2.213720 3.403251 3.258222 20 H 3.664750 2.547748 3.403218 2.213736 3.258222 21 H 6.692620 5.132844 5.738245 5.738261 1.097434 22 O 4.887826 3.123406 4.558195 3.924099 1.457032 23 O 5.398632 4.619938 3.924091 4.558218 1.457033 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 H 2.996752 2.996752 0.000000 19 H 1.067829 2.246693 3.914143 0.000000 20 H 2.246692 1.067829 3.914146 2.900598 0.000000 21 H 2.991001 2.991001 1.866466 3.879785 3.879783 22 O 2.262494 1.404755 2.082967 3.322673 2.065689 23 O 1.404754 2.262494 2.082967 2.065688 3.322672 21 22 23 21 H 0.000000 22 O 2.080229 0.000000 23 O 2.080229 2.335064 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691065 1.0197675 0.9473434 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6024573241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381648531619E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000633330 0.000263615 0.000381982 2 6 0.000633098 -0.000263729 0.000381846 3 6 0.009478702 -0.001732966 0.006741457 4 6 0.002351719 -0.000042528 0.001271642 5 6 0.002351959 0.000042638 0.001271597 6 6 0.009479285 0.001733157 0.006742051 7 1 -0.000173237 -0.000034555 -0.000095921 8 1 -0.000173259 0.000034539 -0.000095930 9 1 0.001421700 -0.000240752 0.000965545 10 1 0.000357069 -0.000000138 -0.000721744 11 1 0.000357127 0.000000178 -0.000721798 12 1 0.001421748 0.000240785 0.000965613 13 1 -0.000588605 0.000076794 0.000240491 14 1 -0.000588626 -0.000076819 0.000240470 15 6 -0.001331192 -0.000000056 0.000761334 16 6 -0.009225033 0.000115757 -0.008245102 17 6 -0.009225269 -0.000115730 -0.008245444 18 1 0.000052625 0.000000012 0.000031590 19 1 -0.000581094 -0.000019882 -0.000442365 20 1 -0.000581084 0.000019881 -0.000442360 21 1 -0.000163245 -0.000000015 0.000223841 22 8 -0.002953914 -0.000031042 -0.000604583 23 8 -0.002953806 0.000030856 -0.000604213 ------------------------------------------------------------------- Cartesian Forces: Max 0.009479285 RMS 0.003017465 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002592847 at pt 71 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.09380 # 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 0.647975 0.729912 1.443274 2 6 0 0.648011 -0.729986 1.443245 3 6 0 1.207765 -1.411338 0.427676 4 6 0 2.138204 -0.771923 -0.563271 5 6 0 2.138183 0.771999 -0.563225 6 6 0 1.207701 1.411331 0.427735 7 1 0 0.081816 1.228062 2.226795 8 1 0 0.081881 -1.228194 2.226749 9 1 0 1.075895 -2.485882 0.315986 10 1 0 3.163845 -1.125330 -0.311227 11 1 0 3.163807 1.125420 -0.311132 12 1 0 1.075780 2.485874 0.316086 13 1 0 1.945456 -1.150508 -1.585248 14 1 0 1.945452 1.150637 -1.585186 15 6 0 -2.385930 -0.000022 0.334889 16 6 0 -0.758698 -0.673334 -1.126032 17 6 0 -0.758709 0.673370 -1.126008 18 1 0 -2.202160 -0.000041 1.416432 19 1 0 -0.247731 -1.450574 -1.650252 20 1 0 -0.247759 1.450636 -1.650205 21 1 0 -3.436078 -0.000024 0.016010 22 8 0 -1.733820 1.167491 -0.243796 23 8 0 -1.733802 -1.167503 -0.243840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459898 0.000000 3 C 2.435109 1.344970 0.000000 4 C 2.915907 2.499708 1.502180 0.000000 5 C 2.499706 2.915903 2.571871 1.543922 0.000000 6 C 1.344970 2.435108 2.822669 2.571873 1.502180 7 H 1.087471 2.183685 3.386889 4.001642 3.495833 8 H 2.183684 1.087472 2.130216 3.495835 4.001638 9 H 3.434418 2.130016 1.088352 2.199829 3.537691 10 H 3.584662 3.092554 2.110457 1.113715 2.171485 11 H 3.092536 3.584634 3.287412 2.171485 1.113716 12 H 2.130017 3.434418 3.901042 3.537691 2.199831 13 H 3.793597 3.321441 2.159649 1.106759 2.185796 14 H 3.321450 3.793612 3.340585 2.185796 1.106759 15 C 3.311481 3.311510 3.862003 4.676571 4.676561 16 C 3.247948 2.929714 2.612591 2.952704 3.285979 17 C 2.929705 3.247973 3.259902 3.285978 2.952699 18 H 2.942248 2.942280 3.820600 4.832575 4.832562 19 H 3.889308 3.300201 2.537281 2.708281 3.437156 20 H 3.300212 3.889338 3.824531 3.437153 2.708282 21 H 4.387412 4.387440 4.870991 5.657210 5.657201 22 O 2.951378 3.481329 3.969151 4.342346 3.905235 23 O 3.481293 2.951392 3.027078 3.905247 4.342343 6 7 8 9 10 6 C 0.000000 7 H 2.130216 0.000000 8 H 3.386889 2.456256 0.000000 9 H 3.901043 4.293340 2.494165 0.000000 10 H 3.287433 4.634535 3.993797 2.569832 0.000000 11 H 2.110455 3.993780 4.634502 4.218312 2.250750 12 H 1.088352 2.494166 4.293340 4.971756 4.218333 13 H 3.340569 4.864403 4.243851 2.480736 1.763019 14 H 2.159650 4.243858 4.864420 4.194623 2.878798 15 C 3.861958 3.343242 3.343297 4.261935 5.699455 16 C 3.259869 3.945024 3.500797 2.954738 4.031694 17 C 2.612561 3.500778 3.945062 3.927594 4.391540 18 H 3.820555 2.716886 2.716950 4.258642 5.748486 19 H 3.824502 4.723895 3.897337 2.586492 3.679351 20 H 2.537271 3.897343 4.723936 4.595013 4.479678 21 H 4.870948 4.332591 4.332644 5.160172 6.703163 22 O 3.027038 3.066598 3.890974 4.642736 5.408208 23 O 3.969111 3.890917 3.066626 3.153716 4.898292 11 12 13 14 15 11 H 0.000000 12 H 2.569843 0.000000 13 H 2.878819 4.194601 0.000000 14 H 1.763019 2.480730 2.301145 0.000000 15 C 5.699434 4.261862 4.875597 4.875610 0.000000 16 C 4.391540 3.927545 2.784066 3.293952 2.288127 17 C 4.031688 2.954683 3.293925 2.784083 2.288127 18 H 5.748455 4.258570 5.247511 5.247519 1.097045 19 H 4.479685 4.594974 2.214573 3.403026 3.258340 20 H 3.679357 2.586459 3.402993 2.214589 3.258340 21 H 6.703144 5.160097 5.731366 5.731381 1.097495 22 O 4.898271 3.153641 4.550790 3.916205 1.457124 23 O 5.408197 4.642675 3.916197 4.550812 1.457124 16 17 18 19 20 16 C 0.000000 17 C 1.346705 0.000000 18 H 3.000171 3.000172 0.000000 19 H 1.067705 2.246568 3.915148 0.000000 20 H 2.246568 1.067705 3.915151 2.901210 0.000000 21 H 2.987637 2.987637 1.866477 3.878928 3.878926 22 O 2.262265 1.404740 2.082986 3.322776 2.065559 23 O 1.404740 2.262264 2.082986 2.065558 3.322776 21 22 23 21 H 0.000000 22 O 2.080451 0.000000 23 O 2.080451 2.334994 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626139 1.0131810 0.9426004 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1289927502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400748174595E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710952 0.000196188 0.000397856 2 6 0.000710725 -0.000196286 0.000397735 3 6 0.008561084 -0.001337795 0.006032838 4 6 0.002309074 -0.000028660 0.001196141 5 6 0.002309284 0.000028762 0.001196103 6 6 0.008561577 0.001337947 0.006033325 7 1 -0.000120433 -0.000023566 -0.000073246 8 1 -0.000120458 0.000023554 -0.000073256 9 1 0.001310744 -0.000188198 0.000892173 10 1 0.000318012 -0.000006498 -0.000643450 11 1 0.000318061 0.000006533 -0.000643493 12 1 0.001310790 0.000188226 0.000892235 13 1 -0.000515188 0.000069975 0.000235916 14 1 -0.000515203 -0.000069996 0.000235897 15 6 -0.001230911 -0.000000048 0.000726941 16 6 -0.008365796 0.000078852 -0.007279892 17 6 -0.008365954 -0.000078833 -0.007280130 18 1 0.000075873 0.000000011 0.000025814 19 1 -0.000580883 -0.000013527 -0.000452744 20 1 -0.000580873 0.000013527 -0.000452738 21 1 -0.000157388 -0.000000015 0.000235720 22 8 -0.002971606 -0.000048957 -0.000800043 23 8 -0.002971480 0.000048802 -0.000799700 ------------------------------------------------------------------- Cartesian Forces: Max 0.008561577 RMS 0.002726329 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002845662 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.35166 # 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 0.649232 0.730175 1.444008 2 6 0 0.649267 -0.730249 1.443979 3 6 0 1.221592 -1.413318 0.437339 4 6 0 2.142039 -0.771922 -0.561280 5 6 0 2.142017 0.771997 -0.561235 6 6 0 1.221529 1.413312 0.437398 7 1 0 0.079763 1.227703 2.225612 8 1 0 0.079828 -1.227835 2.225566 9 1 0 1.101099 -2.489972 0.333085 10 1 0 3.170693 -1.125732 -0.323256 11 1 0 3.170655 1.125822 -0.323161 12 1 0 1.100985 2.489964 0.333186 13 1 0 1.935640 -1.149376 -1.581281 14 1 0 1.935636 1.149505 -1.581220 15 6 0 -2.387941 -0.000022 0.336101 16 6 0 -0.772204 -0.673185 -1.137670 17 6 0 -0.772215 0.673221 -1.137646 18 1 0 -2.200385 -0.000041 1.416948 19 1 0 -0.259263 -1.450775 -1.659232 20 1 0 -0.259292 1.450838 -1.659184 21 1 0 -3.439249 -0.000024 0.020877 22 8 0 -1.737628 1.167437 -0.244913 23 8 0 -1.737609 -1.167449 -0.244956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460423 0.000000 3 C 2.436297 1.344420 0.000000 4 C 2.916496 2.500233 1.501949 0.000000 5 C 2.500232 2.916492 2.572924 1.543919 0.000000 6 C 1.344420 2.436296 2.826630 2.572925 1.501949 7 H 1.087535 2.183772 3.387726 4.002280 3.496723 8 H 2.183771 1.087535 2.129739 3.496724 4.002276 9 H 3.436230 2.129522 1.088380 2.198895 3.538893 10 H 3.595188 3.104370 2.111919 1.113538 2.171678 11 H 3.104352 3.595161 3.290052 2.171678 1.113538 12 H 2.129522 3.436230 3.906533 3.538892 2.198896 13 H 3.786810 3.314004 2.157396 1.107012 2.185123 14 H 3.314012 3.786825 3.339535 2.185122 1.107012 15 C 3.314372 3.314401 3.877677 4.682076 4.682066 16 C 3.264194 2.947668 2.646445 2.972336 3.303561 17 C 2.947659 3.264219 3.287779 3.303560 2.972332 18 H 2.941813 2.941845 3.829741 4.833822 4.833809 19 H 3.900257 3.312779 2.567088 2.726278 3.451444 20 H 3.312789 3.900287 3.846013 3.451440 2.726280 21 H 4.390236 4.390263 4.888177 5.664407 5.664398 22 O 2.956476 3.485805 3.985317 4.348909 3.912554 23 O 3.485769 2.956489 3.046777 3.912566 4.348906 6 7 8 9 10 6 C 0.000000 7 H 2.129739 0.000000 8 H 3.387725 2.455538 0.000000 9 H 3.906534 4.294868 2.493485 0.000000 10 H 3.290072 4.646421 4.007538 2.564206 0.000000 11 H 2.111917 4.007523 4.646389 4.217546 2.251554 12 H 1.088380 2.493486 4.294868 4.979935 4.217566 13 H 3.339519 4.856667 4.235833 2.481623 1.763106 14 H 2.157397 4.235841 4.856685 4.196046 2.878288 15 C 3.877634 3.341724 3.341779 4.286403 5.709674 16 C 3.287747 3.956120 3.513538 2.995512 4.051481 17 C 2.646416 3.513520 3.956158 3.959563 4.409760 18 H 3.829697 2.713000 2.713064 4.274846 5.757080 19 H 3.845985 4.730876 3.905936 2.626755 3.695279 20 H 2.567079 3.905943 4.730917 4.620582 4.493129 21 H 4.888135 4.330314 4.330367 5.187684 6.713939 22 O 3.046738 3.067578 3.891496 4.665736 5.418152 23 O 3.985277 3.891440 3.067606 3.184566 4.909103 11 12 13 14 15 11 H 0.000000 12 H 2.564217 0.000000 13 H 2.878308 4.196025 0.000000 14 H 1.763106 2.481617 2.298880 0.000000 15 C 5.709653 4.286331 4.867311 4.867324 0.000000 16 C 4.409761 3.959515 2.784953 3.294136 2.288177 17 C 4.051476 2.995460 3.294108 2.784971 2.288177 18 H 5.757050 4.274775 5.236129 5.236137 1.096999 19 H 4.493137 4.620544 2.216871 3.403693 3.258421 20 H 3.695284 2.626723 3.403660 2.216887 3.258420 21 H 6.713920 5.187610 5.725150 5.725165 1.097550 22 O 4.909083 3.184493 4.543831 3.908824 1.457205 23 O 5.418143 4.665676 3.908817 4.543853 1.457205 16 17 18 19 20 16 C 0.000000 17 C 1.346406 0.000000 18 H 3.003148 3.003148 0.000000 19 H 1.067605 2.246448 3.916052 0.000000 20 H 2.246448 1.067605 3.916054 2.901613 0.000000 21 H 2.984712 2.984711 1.866494 3.878111 3.878109 22 O 2.262067 1.404722 2.083010 3.322784 2.065419 23 O 1.404721 2.262067 2.083010 2.065419 3.322784 21 22 23 21 H 0.000000 22 O 2.080655 0.000000 23 O 2.080655 2.334887 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8563976 1.0064409 0.9377468 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6517553598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418013787253E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797598 0.000146947 0.000413715 2 6 0.000797381 -0.000147027 0.000413607 3 6 0.007700196 -0.001016472 0.005374006 4 6 0.002244488 -0.000019357 0.001124552 5 6 0.002244670 0.000019448 0.001124521 6 6 0.007700612 0.001016595 0.005374406 7 1 -0.000076543 -0.000015620 -0.000054029 8 1 -0.000076570 0.000015611 -0.000054041 9 1 0.001192125 -0.000141307 0.000812977 10 1 0.000282372 -0.000009735 -0.000565692 11 1 0.000282413 0.000009766 -0.000565725 12 1 0.001192170 0.000141331 0.000813032 13 1 -0.000442966 0.000062476 0.000228844 14 1 -0.000442975 -0.000062494 0.000228829 15 6 -0.001130995 -0.000000042 0.000693652 16 6 -0.007561775 0.000053596 -0.006401968 17 6 -0.007561875 -0.000053585 -0.006402129 18 1 0.000097147 0.000000010 0.000019920 19 1 -0.000567529 -0.000009172 -0.000447042 20 1 -0.000567520 0.000009172 -0.000447035 21 1 -0.000150531 -0.000000014 0.000245855 22 8 -0.002976015 -0.000055180 -0.000965283 23 8 -0.002975878 0.000055054 -0.000964972 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700612 RMS 0.002458447 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003113858 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.60952 # 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 0.650792 0.730381 1.444858 2 6 0 0.650827 -0.730455 1.444828 3 6 0 1.235369 -1.414972 0.446863 4 6 0 2.146160 -0.771906 -0.559199 5 6 0 2.146139 0.771982 -0.559153 6 6 0 1.235307 1.414966 0.446924 7 1 0 0.078397 1.227448 2.224687 8 1 0 0.078460 -1.227581 2.224641 9 1 0 1.126383 -2.493597 0.350255 10 1 0 3.177520 -1.126217 -0.334901 11 1 0 3.177483 1.126308 -0.334807 12 1 0 1.126270 2.493589 0.350357 13 1 0 1.926325 -1.148287 -1.577054 14 1 0 1.926321 1.148416 -1.576992 15 6 0 -2.389986 -0.000022 0.337385 16 6 0 -0.785732 -0.673069 -1.149014 17 6 0 -0.785743 0.673105 -1.148990 18 1 0 -2.197963 -0.000041 1.417412 19 1 0 -0.271662 -1.450900 -1.668936 20 1 0 -0.271690 1.450962 -1.668888 21 1 0 -3.442628 -0.000025 0.026477 22 8 0 -1.741849 1.167374 -0.246365 23 8 0 -1.741830 -1.167386 -0.246408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460836 0.000000 3 C 2.437265 1.343945 0.000000 4 C 2.917060 2.500773 1.501744 0.000000 5 C 2.500771 2.917056 2.573779 1.543888 0.000000 6 C 1.343945 2.437265 2.829937 2.573780 1.501744 7 H 1.087587 2.183859 3.388455 4.002884 3.497539 8 H 2.183858 1.087587 2.129330 3.497540 4.002881 9 H 3.437786 2.129064 1.088413 2.198015 3.539905 10 H 3.605392 3.115805 2.113405 1.113350 2.171910 11 H 3.115788 3.605366 3.292555 2.171911 1.113350 12 H 2.129065 3.437786 3.911274 3.539905 2.198016 13 H 3.779991 3.306546 2.155175 1.107257 2.184461 14 H 3.306555 3.780005 3.338317 2.184461 1.107257 15 C 3.317576 3.317605 3.893234 4.687887 4.687878 16 C 3.280464 2.965638 2.679943 2.992264 3.321442 17 C 2.965630 3.280489 3.315374 3.321441 2.992260 18 H 2.941033 2.941065 3.838198 4.834685 4.834672 19 H 3.912112 3.326493 2.597892 2.745618 3.466783 20 H 3.326504 3.912142 3.867973 3.466779 2.745620 21 H 4.393334 4.393361 4.905350 5.672157 5.672149 22 O 2.962419 3.490958 4.001613 4.356064 3.920539 23 O 3.490923 2.962431 3.066862 3.920550 4.356061 6 7 8 9 10 6 C 0.000000 7 H 2.129330 0.000000 8 H 3.388454 2.455028 0.000000 9 H 3.911275 4.296271 2.492842 0.000000 10 H 3.292575 4.657874 4.020659 2.558579 0.000000 11 H 2.113403 4.020644 4.657844 4.216638 2.252526 12 H 1.088413 2.492843 4.296271 4.987186 4.216658 13 H 3.338301 4.848937 4.227738 2.482797 1.763213 14 H 2.155176 4.227746 4.848955 4.197432 2.877889 15 C 3.893191 3.340883 3.340937 4.310792 5.719913 16 C 3.315343 3.967435 3.526451 3.036167 4.071300 17 C 2.679915 3.526433 3.967473 3.991486 4.428065 18 H 3.838155 2.709287 2.709350 4.290446 5.764954 19 H 3.867946 4.738817 3.915661 2.668123 3.712402 20 H 2.597884 3.915668 4.738858 4.646622 4.507597 21 H 4.905308 4.328560 4.328612 5.215227 6.724972 22 O 3.066824 3.069691 3.892969 4.688861 5.428498 23 O 4.001574 3.892912 3.069717 3.215818 4.920318 11 12 13 14 15 11 H 0.000000 12 H 2.558590 0.000000 13 H 2.877908 4.197411 0.000000 14 H 1.763213 2.482791 2.296703 0.000000 15 C 5.719893 4.310721 4.859437 4.859450 0.000000 16 C 4.428065 3.991439 2.786450 3.294875 2.288232 17 C 4.071296 3.036116 3.294848 2.786467 2.288232 18 H 5.764925 4.290375 5.224466 5.224474 1.096964 19 H 4.507605 4.646585 2.220623 3.405293 3.258476 20 H 3.712408 2.668092 3.405261 2.220638 3.258476 21 H 6.724955 5.215154 5.719744 5.719758 1.097597 22 O 4.920299 3.215747 4.537457 3.902102 1.457278 23 O 5.428489 4.688802 3.902095 4.537480 1.457278 16 17 18 19 20 16 C 0.000000 17 C 1.346174 0.000000 18 H 3.005646 3.005646 0.000000 19 H 1.067524 2.246334 3.916781 0.000000 20 H 2.246334 1.067524 3.916783 2.901862 0.000000 21 H 2.982258 2.982258 1.866518 3.877433 3.877431 22 O 2.261894 1.404697 2.083039 3.322727 2.065276 23 O 1.404696 2.261894 2.083038 2.065275 3.322727 21 22 23 21 H 0.000000 22 O 2.080844 0.000000 23 O 2.080844 2.334760 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504458 0.9995464 0.9327710 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1704633974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000196 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433570759404E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000888422 0.000110960 0.000430747 2 6 0.000888220 -0.000111023 0.000430648 3 6 0.006896082 -0.000760507 0.004763764 4 6 0.002165178 -0.000013685 0.001059441 5 6 0.002165337 0.000013764 0.001059418 6 6 0.006896436 0.000760606 0.004764094 7 1 -0.000039822 -0.000010107 -0.000037451 8 1 -0.000039850 0.000010102 -0.000037465 9 1 0.001071037 -0.000101191 0.000731406 10 1 0.000250520 -0.000010928 -0.000490317 11 1 0.000250554 0.000010955 -0.000490342 12 1 0.001071078 0.000101210 0.000731454 13 1 -0.000373707 0.000054968 0.000219587 14 1 -0.000373713 -0.000054983 0.000219574 15 6 -0.001033925 -0.000000037 0.000661266 16 6 -0.006815841 0.000036275 -0.005611804 17 6 -0.006815900 -0.000036271 -0.005611907 18 1 0.000115781 0.000000009 0.000013887 19 1 -0.000544976 -0.000006137 -0.000430216 20 1 -0.000544967 0.000006137 -0.000430209 21 1 -0.000142749 -0.000000013 0.000253910 22 8 -0.002966667 -0.000053772 -0.001099883 23 8 -0.002966528 0.000053669 -0.001099604 ------------------------------------------------------------------- Cartesian Forces: Max 0.006896436 RMS 0.002213707 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003373999 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.86738 # 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 0.652716 0.730541 1.445844 2 6 0 0.652751 -0.730615 1.445814 3 6 0 1.249073 -1.416334 0.456230 4 6 0 2.150573 -0.771880 -0.557011 5 6 0 2.150553 0.771956 -0.556966 6 6 0 1.249012 1.416328 0.456291 7 1 0 0.077728 1.227272 2.224035 8 1 0 0.077791 -1.227405 2.223988 9 1 0 1.151522 -2.496752 0.367332 10 1 0 3.184339 -1.126757 -0.346042 11 1 0 3.184304 1.126849 -0.345948 12 1 0 1.151410 2.496745 0.367436 13 1 0 1.917631 -1.147252 -1.572578 14 1 0 1.917627 1.147380 -1.572517 15 6 0 -2.392063 -0.000022 0.338747 16 6 0 -0.799284 -0.672979 -1.160070 17 6 0 -0.799295 0.673015 -1.160046 18 1 0 -2.194836 -0.000040 1.417812 19 1 0 -0.284818 -1.450968 -1.679225 20 1 0 -0.284845 1.451030 -1.679177 21 1 0 -3.446218 -0.000025 0.032873 22 8 0 -1.746520 1.167309 -0.248169 23 8 0 -1.746501 -1.167322 -0.248212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461157 0.000000 3 C 2.438043 1.343535 0.000000 4 C 2.917580 2.501296 1.501560 0.000000 5 C 2.501295 2.917578 2.574461 1.543837 0.000000 6 C 1.343535 2.438042 2.832663 2.574461 1.501560 7 H 1.087628 2.183942 3.389077 4.003438 3.498268 8 H 2.183942 1.087628 2.128982 3.498269 4.003436 9 H 3.439101 2.128646 1.088449 2.197202 3.540741 10 H 3.615180 3.126758 2.114888 1.113157 2.172169 11 H 3.126742 3.615155 3.294903 2.172169 1.113157 12 H 2.128647 3.439101 3.915305 3.540740 2.197203 13 H 3.773193 3.299121 2.153007 1.107494 2.183823 14 H 3.299130 3.773208 3.336977 2.183822 1.107494 15 C 3.321154 3.321182 3.908659 4.694006 4.693997 16 C 3.296810 2.983682 2.713074 3.012493 3.339626 17 C 2.983674 3.296835 3.342685 3.339625 3.012490 18 H 2.939913 2.939945 3.845912 4.835105 4.835093 19 H 3.924794 3.341229 2.629485 2.766162 3.483086 20 H 3.341240 3.924823 3.890328 3.483081 2.766164 21 H 4.396758 4.396784 4.922492 5.680475 5.680467 22 O 2.969306 3.496884 4.018081 4.363849 3.929228 23 O 3.496849 2.969317 3.087347 3.929239 4.363846 6 7 8 9 10 6 C 0.000000 7 H 2.128982 0.000000 8 H 3.389076 2.454677 0.000000 9 H 3.915306 4.297527 2.492251 0.000000 10 H 3.294922 4.668810 4.033092 2.553064 0.000000 11 H 2.114886 4.033078 4.668780 4.215620 2.253606 12 H 1.088449 2.492251 4.297527 4.993497 4.215640 13 H 3.336961 4.841268 4.219639 2.484216 1.763338 14 H 2.153008 4.219647 4.841287 4.198766 2.877586 15 C 3.908617 3.340722 3.340775 4.334913 5.730159 16 C 3.342655 3.978978 3.539562 3.076483 4.091187 17 C 2.713047 3.539545 3.979016 4.023182 4.446474 18 H 3.845869 2.705704 2.705767 4.305251 5.772018 19 H 3.890302 4.747615 3.926390 2.710191 3.730622 20 H 2.629477 3.926397 4.747655 4.672937 4.522995 21 H 4.922451 4.327314 4.327365 5.242588 6.736275 22 O 3.087311 3.072990 3.895424 4.711989 5.439273 23 O 4.018043 3.895368 3.073015 3.247278 4.931977 11 12 13 14 15 11 H 0.000000 12 H 2.553075 0.000000 13 H 2.877606 4.198745 0.000000 14 H 1.763339 2.484209 2.294632 0.000000 15 C 5.730140 4.334843 4.852088 4.852101 0.000000 16 C 4.446475 4.023136 2.788678 3.296274 2.288289 17 C 4.091184 3.076434 3.296246 2.788695 2.288289 18 H 5.771991 4.305182 5.212573 5.212580 1.096941 19 H 4.523004 4.672901 2.225848 3.407867 3.258518 20 H 3.730629 2.710161 3.407834 2.225863 3.258518 21 H 6.736258 5.242516 5.715285 5.715300 1.097635 22 O 4.931959 3.247209 4.531805 3.896186 1.457346 23 O 5.439265 4.711931 3.896179 4.531828 1.457346 16 17 18 19 20 16 C 0.000000 17 C 1.345993 0.000000 18 H 3.007638 3.007639 0.000000 19 H 1.067457 2.246227 3.917269 0.000000 20 H 2.246227 1.067457 3.917271 2.901998 0.000000 21 H 2.980309 2.980309 1.866551 3.876979 3.876978 22 O 2.261742 1.404664 2.083071 3.322630 2.065133 23 O 1.404664 2.261742 2.083071 2.065132 3.322629 21 22 23 21 H 0.000000 22 O 2.081016 0.000000 23 O 2.081016 2.334631 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447442 0.9924969 0.9276618 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6846619229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447550121496E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000978480 0.000084537 0.000449680 2 6 0.000978294 -0.000084584 0.000449590 3 6 0.006148369 -0.000560518 0.004200705 4 6 0.002076543 -0.000010604 0.001001334 5 6 0.002076678 0.000010675 0.001001321 6 6 0.006148664 0.000560599 0.004200972 7 1 -0.000008893 -0.000006445 -0.000022840 8 1 -0.000008920 0.000006442 -0.000022854 9 1 0.000951406 -0.000068225 0.000650088 10 1 0.000222570 -0.000010882 -0.000418625 11 1 0.000222598 0.000010904 -0.000418643 12 1 0.000951442 0.000068239 0.000650128 13 1 -0.000308591 0.000047851 0.000208451 14 1 -0.000308591 -0.000047864 0.000208440 15 6 -0.000941577 -0.000000035 0.000629144 16 6 -0.006129064 0.000024410 -0.004906997 17 6 -0.006129094 -0.000024411 -0.004907058 18 1 0.000131280 0.000000008 0.000007662 19 1 -0.000516223 -0.000003982 -0.000406011 20 1 -0.000516214 0.000003983 -0.000406005 21 1 -0.000134086 -0.000000013 0.000259567 22 8 -0.002942600 -0.000048055 -0.001204144 23 8 -0.002942471 0.000047971 -0.001203905 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148664 RMS 0.001991472 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003606155 at pt 71 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.12524 # 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 0.655067 0.730665 1.446990 2 6 0 0.655102 -0.730739 1.446959 3 6 0 1.262672 -1.417442 0.465412 4 6 0 2.155285 -0.771849 -0.554701 5 6 0 2.155264 0.771925 -0.554656 6 6 0 1.262611 1.417436 0.465474 7 1 0 0.077784 1.227154 2.223680 8 1 0 0.077846 -1.227287 2.223634 9 1 0 1.176300 -2.499449 0.384154 10 1 0 3.191169 -1.127329 -0.356557 11 1 0 3.191135 1.127421 -0.356464 12 1 0 1.176189 2.499442 0.384259 13 1 0 1.909679 -1.146275 -1.567875 14 1 0 1.909674 1.146403 -1.567815 15 6 0 -2.394169 -0.000022 0.340189 16 6 0 -0.812860 -0.672908 -1.170846 17 6 0 -0.812872 0.672944 -1.170822 18 1 0 -2.190957 -0.000040 1.418133 19 1 0 -0.298629 -1.450994 -1.689973 20 1 0 -0.298656 1.451057 -1.689925 21 1 0 -3.450020 -0.000025 0.040115 22 8 0 -1.751671 1.167249 -0.250341 23 8 0 -1.751652 -1.167261 -0.250383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461404 0.000000 3 C 2.438655 1.343182 0.000000 4 C 2.918041 2.501776 1.501392 0.000000 5 C 2.501775 2.918039 2.574993 1.543774 0.000000 6 C 1.343182 2.438655 2.834878 2.574994 1.501392 7 H 1.087661 2.184019 3.389595 4.003926 3.498901 8 H 2.184018 1.087661 2.128688 3.498902 4.003924 9 H 3.440194 2.128271 1.088486 2.196465 3.541415 10 H 3.624463 3.137131 2.116342 1.112962 2.172443 11 H 3.137116 3.624439 3.297086 2.172443 1.112962 12 H 2.128271 3.440194 3.918679 3.541415 2.196466 13 H 3.766479 3.291787 2.150909 1.107718 2.183213 14 H 3.291796 3.766494 3.335555 2.183212 1.107718 15 C 3.325169 3.325197 3.923932 4.700433 4.700425 16 C 3.313290 3.001859 2.745816 3.033036 3.358124 17 C 3.001852 3.313315 3.369697 3.358123 3.033033 18 H 2.938472 2.938503 3.852824 4.835036 4.835024 19 H 3.938237 3.356891 2.661667 2.787790 3.500272 20 H 3.356901 3.938265 3.912992 3.500267 2.787791 21 H 4.400562 4.400588 4.939576 5.689372 5.689364 22 O 2.977234 3.503675 4.034748 4.372303 3.938658 23 O 3.503640 2.977244 3.108231 3.938669 4.372301 6 7 8 9 10 6 C 0.000000 7 H 2.128688 0.000000 8 H 3.389595 2.454441 0.000000 9 H 3.918680 4.298623 2.491722 0.000000 10 H 3.297105 4.679143 4.044768 2.547757 0.000000 11 H 2.116340 4.044755 4.679115 4.214529 2.254749 12 H 1.088486 2.491723 4.298624 4.998891 4.214549 13 H 3.335539 4.833725 4.211616 2.485828 1.763483 14 H 2.150910 4.211624 4.833744 4.200030 2.877365 15 C 3.923891 3.341265 3.341317 4.358591 5.740407 16 C 3.369668 3.990776 3.552912 3.116253 4.111182 17 C 2.745790 3.552895 3.990813 4.054483 4.465015 18 H 3.852782 2.702240 2.702302 4.319094 5.778199 19 H 3.912967 4.757189 3.938032 2.752576 3.749860 20 H 2.661659 3.938038 4.757228 4.699340 4.539254 21 H 4.939536 4.326584 4.326634 5.269565 6.747855 22 O 3.108195 3.077543 3.898908 4.735004 5.450508 23 O 4.034711 3.898852 3.077568 3.278759 4.944122 11 12 13 14 15 11 H 0.000000 12 H 2.547768 0.000000 13 H 2.877384 4.200010 0.000000 14 H 1.763483 2.485821 2.292678 0.000000 15 C 5.740389 4.358522 4.845380 4.845393 0.000000 16 C 4.465017 4.054438 2.791760 3.298435 2.288348 17 C 4.111180 3.116205 3.298407 2.791778 2.288348 18 H 5.778172 4.319025 5.200510 5.200518 1.096931 19 H 4.539264 4.699305 2.232573 3.411451 3.258553 20 H 3.749866 2.752547 3.411418 2.232588 3.258553 21 H 6.747840 5.269495 5.711907 5.711922 1.097664 22 O 4.944105 3.278691 4.527004 3.891224 1.457412 23 O 5.450500 4.734948 3.891216 4.527027 1.457412 16 17 18 19 20 16 C 0.000000 17 C 1.345852 0.000000 18 H 3.009104 3.009105 0.000000 19 H 1.067401 2.246125 3.917460 0.000000 20 H 2.246125 1.067401 3.917462 2.902052 0.000000 21 H 2.978894 2.978893 1.866593 3.876826 3.876825 22 O 2.261608 1.404623 2.083108 3.322510 2.064994 23 O 1.404623 2.261608 2.083108 2.064994 3.322509 21 22 23 21 H 0.000000 22 O 2.081173 0.000000 23 O 2.081173 2.334510 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392767 0.9852922 0.9224095 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1938375769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460084794368E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063075 0.000064926 0.000470785 2 6 0.001062911 -0.000064960 0.000470703 3 6 0.005456624 -0.000407091 0.003683548 4 6 0.001982521 -0.000009122 0.000949428 5 6 0.001982640 0.000009179 0.000949422 6 6 0.005456875 0.000407157 0.003683769 7 1 0.000017222 -0.000004130 -0.000009730 8 1 0.000017197 0.000004128 -0.000009743 9 1 0.000836142 -0.000042268 0.000571018 10 1 0.000198432 -0.000010153 -0.000351549 11 1 0.000198457 0.000010171 -0.000351562 12 1 0.000836176 0.000042280 0.000571053 13 1 -0.000248407 0.000041301 0.000195704 14 1 -0.000248408 -0.000041311 0.000195695 15 6 -0.000855321 -0.000000031 0.000596392 16 6 -0.005501115 0.000016322 -0.004283252 17 6 -0.005501133 -0.000016327 -0.004283294 18 1 0.000143276 0.000000007 0.000001185 19 1 -0.000483544 -0.000002426 -0.000377251 20 1 -0.000483535 0.000002426 -0.000377245 21 1 -0.000124581 -0.000000011 0.000262526 22 8 -0.002902812 -0.000040509 -0.001278903 23 8 -0.002902692 0.000040441 -0.001278699 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501133 RMS 0.001790762 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003791774 at pt 71 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.38309 # 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 0.657903 0.730759 1.448324 2 6 0 0.657937 -0.730833 1.448294 3 6 0 1.276123 -1.418330 0.474376 4 6 0 2.160302 -0.771815 -0.552251 5 6 0 2.160282 0.771891 -0.552206 6 6 0 1.276063 1.418325 0.474438 7 1 0 0.078605 1.227074 2.223660 8 1 0 0.078666 -1.227208 2.223613 9 1 0 1.200507 -2.501709 0.400559 10 1 0 3.198030 -1.127913 -0.366324 11 1 0 3.197996 1.128006 -0.366231 12 1 0 1.200397 2.501702 0.400664 13 1 0 1.902587 -1.145358 -1.562972 14 1 0 1.902583 1.145486 -1.562911 15 6 0 -2.396304 -0.000022 0.341712 16 6 0 -0.826461 -0.672853 -1.181349 17 6 0 -0.826473 0.672889 -1.181326 18 1 0 -2.186298 -0.000040 1.418356 19 1 0 -0.312998 -1.450992 -1.701063 20 1 0 -0.313025 1.451054 -1.701014 21 1 0 -3.454027 -0.000026 0.048237 22 8 0 -1.757328 1.167196 -0.252886 23 8 0 -1.757308 -1.167208 -0.252928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461592 0.000000 3 C 2.439130 1.342878 0.000000 4 C 2.918429 2.502191 1.501239 0.000000 5 C 2.502190 2.918427 2.575399 1.543706 0.000000 6 C 1.342878 2.439129 2.836655 2.575399 1.501239 7 H 1.087686 2.184084 3.390016 4.004336 3.499429 8 H 2.184083 1.087686 2.128440 3.499430 4.004334 9 H 3.441087 2.127941 1.088520 2.195811 3.541946 10 H 3.633160 3.146836 2.117745 1.112768 2.172724 11 H 3.146822 3.633137 3.299098 2.172724 1.112769 12 H 2.127941 3.441087 3.921457 3.541946 2.195811 13 H 3.759914 3.284616 2.148897 1.107930 2.182636 14 H 3.284625 3.759930 3.334088 2.182635 1.107930 15 C 3.329687 3.329714 3.939025 4.707174 4.707166 16 C 3.329962 3.020236 2.778133 3.053901 3.376943 17 C 3.020229 3.329987 3.396389 3.376941 3.053899 18 H 2.936741 2.936772 3.858886 4.834445 4.834433 19 H 3.952382 3.373395 2.694236 2.810385 3.518266 20 H 3.373405 3.952410 3.935872 3.518260 2.810387 21 H 4.404800 4.404826 4.956561 5.698854 5.698846 22 O 2.986291 3.511415 4.051627 4.381461 3.948863 23 O 3.511380 2.986301 3.129495 3.948873 4.381459 6 7 8 9 10 6 C 0.000000 7 H 2.128440 0.000000 8 H 3.390016 2.454282 0.000000 9 H 3.921457 4.299557 2.491266 0.000000 10 H 3.299116 4.688795 4.055620 2.542738 0.000000 11 H 2.117743 4.055607 4.688767 4.213402 2.255919 12 H 1.088520 2.491266 4.299557 5.003411 4.213421 13 H 3.334073 4.826378 4.203761 2.487580 1.763645 14 H 2.148898 4.203769 4.826397 4.201208 2.877212 15 C 3.938985 3.342554 3.342606 4.381661 5.750654 16 C 3.396360 4.002869 3.566558 3.155273 4.131328 17 C 2.778108 3.566542 4.002906 4.085227 4.483719 18 H 3.858844 2.698909 2.698971 4.331825 5.783438 19 H 3.935847 4.767478 3.950514 2.794909 3.770043 20 H 2.694228 3.950521 4.767516 4.725646 4.556312 21 H 4.956522 4.326399 4.326449 5.295964 6.759722 22 O 3.129460 3.083426 3.903472 4.757798 5.462230 23 O 4.051590 3.903416 3.083449 3.310077 4.956791 11 12 13 14 15 11 H 0.000000 12 H 2.542749 0.000000 13 H 2.877231 4.201189 0.000000 14 H 1.763645 2.487572 2.290844 0.000000 15 C 5.750636 4.381593 4.839429 4.839443 0.000000 16 C 4.483722 4.085183 2.795818 3.301458 2.288411 17 C 4.131326 3.155226 3.301430 2.795836 2.288411 18 H 5.783412 4.331756 5.188356 5.188364 1.096934 19 H 4.556323 4.725612 2.240825 3.416077 3.258589 20 H 3.770050 2.794881 3.416043 2.240840 3.258589 21 H 6.759707 5.295896 5.709736 5.709751 1.097682 22 O 4.956774 3.310011 4.523185 3.887361 1.457476 23 O 5.462223 4.757742 3.887354 4.523208 1.457476 16 17 18 19 20 16 C 0.000000 17 C 1.345742 0.000000 18 H 3.010033 3.010034 0.000000 19 H 1.067355 2.246030 3.917306 0.000000 20 H 2.246030 1.067355 3.917307 2.902046 0.000000 21 H 2.978033 2.978033 1.866645 3.877037 3.877036 22 O 2.261490 1.404575 2.083148 3.322380 2.064863 23 O 1.404574 2.261490 2.083148 2.064863 3.322380 21 22 23 21 H 0.000000 22 O 2.081315 0.000000 23 O 2.081315 2.334405 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340265 0.9779346 0.9170073 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6975249676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000247 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471306680597E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001138015 0.000050104 0.000493764 2 6 0.001137868 -0.000050124 0.000493688 3 6 0.004820540 -0.000291383 0.003211306 4 6 0.001885805 -0.000008452 0.000902173 5 6 0.001885909 0.000008499 0.000902173 6 6 0.004820752 0.000291436 0.003211489 7 1 0.000039169 -0.000002739 0.000002130 8 1 0.000039148 0.000002738 0.000002119 9 1 0.000727340 -0.000022817 0.000495709 10 1 0.000177888 -0.000009101 -0.000289792 11 1 0.000177909 0.000009116 -0.000289801 12 1 0.000727370 0.000022826 0.000495739 13 1 -0.000193697 0.000035357 0.000181640 14 1 -0.000193696 -0.000035366 0.000181633 15 6 -0.000776177 -0.000000029 0.000562024 16 6 -0.004930506 0.000010860 -0.003735012 17 6 -0.004930513 -0.000010866 -0.003735037 18 1 0.000151549 0.000000006 -0.000005580 19 1 -0.000448689 -0.000001285 -0.000346080 20 1 -0.000448681 0.000001285 -0.000346075 21 1 -0.000114304 -0.000000010 0.000262556 22 8 -0.002846553 -0.000032837 -0.001325471 23 8 -0.002846446 0.000032781 -0.001325298 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930513 RMS 0.001610347 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003914567 at pt 71 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.64094 # 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 0.661278 0.730830 1.449879 2 6 0 0.661311 -0.730904 1.449848 3 6 0 1.289379 -1.419032 0.483085 4 6 0 2.165632 -0.771781 -0.549648 5 6 0 2.165613 0.771857 -0.549602 6 6 0 1.289319 1.419026 0.483148 7 1 0 0.080232 1.227018 2.224016 8 1 0 0.080293 -1.227151 2.223968 9 1 0 1.223944 -2.503565 0.416388 10 1 0 3.204942 -1.128496 -0.375227 11 1 0 3.204909 1.128590 -0.375135 12 1 0 1.223835 2.503559 0.416494 13 1 0 1.896470 -1.144502 -1.557901 14 1 0 1.896466 1.144629 -1.557841 15 6 0 -2.398470 -0.000022 0.343310 16 6 0 -0.840081 -0.672810 -1.191590 17 6 0 -0.840093 0.672846 -1.191566 18 1 0 -2.180853 -0.000040 1.418458 19 1 0 -0.327830 -1.450968 -1.712387 20 1 0 -0.327857 1.451031 -1.712338 21 1 0 -3.458229 -0.000026 0.057245 22 8 0 -1.763506 1.167153 -0.255808 23 8 0 -1.763487 -1.167166 -0.255850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461733 0.000000 3 C 2.439489 1.342617 0.000000 4 C 2.918737 2.502526 1.501097 0.000000 5 C 2.502525 2.918736 2.575699 1.543637 0.000000 6 C 1.342617 2.439488 2.838058 2.575699 1.501097 7 H 1.087706 2.184135 3.390347 4.004660 3.499849 8 H 2.184135 1.087706 2.128234 3.499850 4.004658 9 H 3.441802 2.127657 1.088550 2.195240 3.542353 10 H 3.641200 3.155794 2.119079 1.112580 2.173006 11 H 3.155780 3.641177 3.300935 2.173007 1.112580 12 H 2.127657 3.441802 3.923703 3.542352 2.195240 13 H 3.753573 3.277688 2.146987 1.108127 2.182094 14 H 3.277698 3.753589 3.332611 2.182093 1.108126 15 C 3.334770 3.334798 3.953903 4.714235 4.714227 16 C 3.346885 3.038873 2.809979 3.075094 3.396087 17 C 3.038867 3.346909 3.422727 3.396085 3.075092 18 H 2.934768 2.934799 3.864061 4.833318 4.833307 19 H 3.967178 3.390667 2.726992 2.833834 3.536987 20 H 3.390678 3.967205 3.958863 3.536981 2.833836 21 H 4.409525 4.409550 4.973398 5.708917 5.708910 22 O 2.996552 3.520174 4.068713 4.391348 3.959867 23 O 3.520139 2.996560 3.151102 3.959877 4.391346 6 7 8 9 10 6 C 0.000000 7 H 2.128234 0.000000 8 H 3.390347 2.454169 0.000000 9 H 3.923704 4.300331 2.490887 0.000000 10 H 3.300953 4.697694 4.065585 2.538074 0.000000 11 H 2.119077 4.065572 4.697667 4.212277 2.257086 12 H 1.088550 2.490887 4.300331 5.007123 4.212296 13 H 3.332595 4.819307 4.196173 2.489409 1.763824 14 H 2.146988 4.196181 4.819327 4.202283 2.877114 15 C 3.953864 3.344644 3.344695 4.403970 5.760900 16 C 3.422699 4.015306 3.580561 3.193346 4.151664 17 C 2.809956 3.580546 4.015343 4.115258 4.502617 18 H 3.864020 2.695756 2.695817 4.343320 5.787704 19 H 3.958840 4.778430 3.963780 2.836837 3.791104 20 H 2.726984 3.963786 4.778468 4.751672 4.574112 21 H 4.973360 4.326804 4.326853 5.321600 6.771877 22 O 3.151069 3.090709 3.909166 4.780259 5.474463 23 O 4.068677 3.909111 3.090731 3.341049 4.970013 11 12 13 14 15 11 H 0.000000 12 H 2.538084 0.000000 13 H 2.877133 4.202264 0.000000 14 H 1.763824 2.489402 2.289131 0.000000 15 C 5.760884 4.403903 4.834350 4.834364 0.000000 16 C 4.502620 4.115216 2.800963 3.305438 2.288478 17 C 4.151663 3.193301 3.305410 2.800981 2.288478 18 H 5.787678 4.343252 5.176203 5.176211 1.096951 19 H 4.574124 4.751640 2.250622 3.421769 3.258631 20 H 3.791111 2.836810 3.421735 2.250637 3.258631 21 H 6.771863 5.321533 5.708881 5.708896 1.097689 22 O 4.969998 3.340985 4.520467 3.884739 1.457539 23 O 5.474457 4.780204 3.884731 4.520490 1.457539 16 17 18 19 20 16 C 0.000000 17 C 1.345656 0.000000 18 H 3.010422 3.010422 0.000000 19 H 1.067315 2.245941 3.916769 0.000000 20 H 2.245941 1.067315 3.916770 2.901999 0.000000 21 H 2.977737 2.977737 1.866705 3.877657 3.877656 22 O 2.261386 1.404519 2.083191 3.322250 2.064741 23 O 1.404519 2.261385 2.083191 2.064740 3.322250 21 22 23 21 H 0.000000 22 O 2.081440 0.000000 23 O 2.081440 2.334319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289767 0.9704293 0.9114525 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1954041090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481344269658E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.79D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001199830 0.000038606 0.000517707 2 6 0.001199711 -0.000038615 0.000517644 3 6 0.004239819 -0.000205513 0.002783165 4 6 0.001788056 -0.000008022 0.000857762 5 6 0.001788149 0.000008061 0.000857767 6 6 0.004240004 0.000205557 0.002783323 7 1 0.000057345 -0.000001951 0.000012822 8 1 0.000057324 0.000001951 0.000012810 9 1 0.000626492 -0.000009126 0.000425319 10 1 0.000160612 -0.000007957 -0.000233864 11 1 0.000160630 0.000007968 -0.000233870 12 1 0.000626519 0.000009134 0.000425344 13 1 -0.000144832 0.000029996 0.000166617 14 1 -0.000144829 -0.000030002 0.000166611 15 6 -0.000704833 -0.000000026 0.000525189 16 6 -0.004414823 0.000007205 -0.003255898 17 6 -0.004414827 -0.000007214 -0.003255917 18 1 0.000155984 0.000000005 -0.000012610 19 1 -0.000413010 -0.000000436 -0.000314141 20 1 -0.000413003 0.000000436 -0.000314137 21 1 -0.000103375 -0.000000010 0.000259488 22 8 -0.002773518 -0.000026068 -0.001345636 23 8 -0.002773423 0.000026022 -0.001345493 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414827 RMS 0.001448804 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003964353 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.89878 # 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 0.665232 0.730882 1.451686 2 6 0 0.665265 -0.730956 1.451655 3 6 0 1.302388 -1.419577 0.491501 4 6 0 2.171279 -0.771747 -0.546883 5 6 0 2.171260 0.771824 -0.546838 6 6 0 1.302329 1.419572 0.491564 7 1 0 0.082704 1.226973 2.224790 8 1 0 0.082764 -1.227107 2.224742 9 1 0 1.246425 -2.505056 0.431491 10 1 0 3.211929 -1.129065 -0.383161 11 1 0 3.211896 1.129159 -0.383069 12 1 0 1.246317 2.505051 0.431599 13 1 0 1.891431 -1.143706 -1.552705 14 1 0 1.891427 1.143834 -1.552645 15 6 0 -2.400670 -0.000022 0.344969 16 6 0 -0.853715 -0.672776 -1.201575 17 6 0 -0.853727 0.672812 -1.201552 18 1 0 -2.174648 -0.000040 1.418413 19 1 0 -0.343030 -1.450930 -1.723845 20 1 0 -0.343057 1.450993 -1.723796 21 1 0 -3.462608 -0.000027 0.067114 22 8 0 -1.770211 1.167121 -0.259099 23 8 0 -1.770191 -1.167134 -0.259140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461838 0.000000 3 C 2.439753 1.342394 0.000000 4 C 2.918964 2.502777 1.500965 0.000000 5 C 2.502777 2.918962 2.575912 1.543571 0.000000 6 C 1.342394 2.439753 2.839149 2.575913 1.500965 7 H 1.087721 2.184171 3.390598 4.004898 3.500164 8 H 2.184171 1.087721 2.128064 3.500165 4.004896 9 H 3.442365 2.127419 1.088576 2.194751 3.542653 10 H 3.648524 3.163943 2.120325 1.112399 2.173284 11 H 3.163929 3.648502 3.302597 2.173284 1.112399 12 H 2.127419 3.442365 3.925485 3.542653 2.194751 13 H 3.747534 3.271089 2.145193 1.108308 2.181589 14 H 3.271099 3.747550 3.331152 2.181588 1.108308 15 C 3.340479 3.340506 3.968532 4.721618 4.721611 16 C 3.364112 3.057828 2.841302 3.096612 3.415556 17 C 3.057822 3.364135 3.448674 3.415554 3.096611 18 H 2.932622 2.932652 3.868337 4.831667 4.831656 19 H 3.982573 3.408639 2.759735 2.858020 3.556351 20 H 3.408649 3.982600 3.981859 3.556344 2.858022 21 H 4.414785 4.414810 4.990031 5.719548 5.719541 22 O 3.008068 3.530003 4.085985 4.401974 3.971681 23 O 3.529968 3.008076 3.173001 3.971690 4.401973 6 7 8 9 10 6 C 0.000000 7 H 2.128063 0.000000 8 H 3.390598 2.454080 0.000000 9 H 3.925486 4.300955 2.490585 0.000000 10 H 3.302615 4.705782 4.074610 2.533814 0.000000 11 H 2.120323 4.074598 4.705756 4.211188 2.258224 12 H 1.088576 2.490585 4.300955 5.010107 4.211207 13 H 3.331137 4.812597 4.188955 2.491253 1.764018 14 H 2.145194 4.188963 4.812617 4.203240 2.877062 15 C 3.968494 3.347595 3.347645 4.425380 5.771150 16 C 3.448647 4.028139 3.594986 3.230285 4.172225 17 C 2.841279 3.594971 4.028175 4.144432 4.521734 18 H 3.868296 2.692850 2.692910 4.353489 5.790991 19 H 3.981837 4.790004 3.977780 2.878024 3.812972 20 H 2.759728 3.977787 4.790041 4.777242 4.592594 21 H 4.989994 4.327855 4.327903 5.346301 6.784314 22 O 3.172969 3.099448 3.916032 4.802280 5.487220 23 O 4.085949 3.915977 3.099469 3.371496 4.983809 11 12 13 14 15 11 H 0.000000 12 H 2.533824 0.000000 13 H 2.877080 4.203220 0.000000 14 H 1.764018 2.491245 2.287540 0.000000 15 C 5.771134 4.425315 4.830250 4.830264 0.000000 16 C 4.521738 4.144391 2.807293 3.310458 2.288551 17 C 4.172224 3.230242 3.310429 2.807312 2.288551 18 H 5.790966 4.353422 5.164157 5.164165 1.096982 19 H 4.592607 4.777211 2.261966 3.428543 3.258682 20 H 3.812980 2.877998 3.428509 2.261981 3.258682 21 H 6.784300 5.346235 5.709426 5.709442 1.097686 22 O 4.983794 3.371433 4.518956 3.883478 1.457600 23 O 5.487214 4.802226 3.883470 4.518980 1.457600 16 17 18 19 20 16 C 0.000000 17 C 1.345589 0.000000 18 H 3.010278 3.010279 0.000000 19 H 1.067281 2.245859 3.915826 0.000000 20 H 2.245859 1.067281 3.915827 2.901923 0.000000 21 H 2.978000 2.978000 1.866775 3.878714 3.878713 22 O 2.261294 1.404458 2.083238 3.322126 2.064629 23 O 1.404458 2.261293 2.083237 2.064629 3.322126 21 22 23 21 H 0.000000 22 O 2.081551 0.000000 23 O 2.081551 2.334254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241110 0.9627859 0.9057468 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6873840889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490320542743E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.64D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001245937 0.000029415 0.000541122 2 6 0.001245831 -0.000029416 0.000541066 3 6 0.003713996 -0.000142788 0.002398407 4 6 0.001690201 -0.000007479 0.000814577 5 6 0.001690283 0.000007511 0.000814588 6 6 0.003714156 0.000142825 0.002398538 7 1 0.000072012 -0.000001524 0.000022302 8 1 0.000071995 0.000001525 0.000022292 9 1 0.000534620 -0.000000298 0.000360727 10 1 0.000146168 -0.000006852 -0.000184150 11 1 0.000146184 0.000006860 -0.000184154 12 1 0.000534644 0.000000302 0.000360749 13 1 -0.000102050 0.000025173 0.000151004 14 1 -0.000102046 -0.000025176 0.000151000 15 6 -0.000641729 -0.000000027 0.000485267 16 6 -0.003950913 0.000004809 -0.002839164 17 6 -0.003950918 -0.000004819 -0.002839176 18 1 0.000156610 0.000000005 -0.000019800 19 1 -0.000377570 0.000000198 -0.000282674 20 1 -0.000377564 -0.000000198 -0.000282671 21 1 -0.000091998 -0.000000008 0.000253267 22 8 -0.002683962 -0.000020720 -0.001341619 23 8 -0.002683885 0.000020683 -0.001341497 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950918 RMS 0.001304550 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003942392 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.15662 # 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 0.669797 0.730919 1.453774 2 6 0 0.669829 -0.730994 1.453743 3 6 0 1.315101 -1.419993 0.499587 4 6 0 2.177241 -0.771717 -0.543954 5 6 0 2.177221 0.771793 -0.543909 6 6 0 1.315043 1.419988 0.499650 7 1 0 0.086047 1.226932 2.226023 8 1 0 0.086106 -1.227066 2.225974 9 1 0 1.267790 -2.506228 0.445737 10 1 0 3.219008 -1.129610 -0.390044 11 1 0 3.218976 1.129704 -0.389952 12 1 0 1.267682 2.506223 0.445846 13 1 0 1.887552 -1.142972 -1.547430 14 1 0 1.887548 1.143100 -1.547370 15 6 0 -2.402913 -0.000022 0.346670 16 6 0 -0.867351 -0.672750 -1.211312 17 6 0 -0.867363 0.672786 -1.211289 18 1 0 -2.167739 -0.000039 1.418192 19 1 0 -0.358502 -1.450882 -1.735344 20 1 0 -0.358528 1.450945 -1.735295 21 1 0 -3.467141 -0.000027 0.077782 22 8 0 -1.777433 1.167098 -0.262740 23 8 0 -1.777413 -1.167111 -0.262780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461913 0.000000 3 C 2.439942 1.342203 0.000000 4 C 2.919113 2.502946 1.500841 0.000000 5 C 2.502946 2.919111 2.576056 1.543510 0.000000 6 C 1.342203 2.439942 2.839982 2.576056 1.500841 7 H 1.087732 2.184192 3.390778 4.005055 3.500384 8 H 2.184191 1.087732 2.127925 3.500384 4.005054 9 H 3.442798 2.127226 1.088597 2.194338 3.542865 10 H 3.655094 3.171239 2.121468 1.112229 2.173551 11 H 3.171225 3.655072 3.304084 2.173552 1.112229 12 H 2.127226 3.442798 3.926871 3.542865 2.194339 13 H 3.741874 3.264906 2.143529 1.108474 2.181121 14 H 3.264916 3.741890 3.329741 2.181121 1.108473 15 C 3.346864 3.346890 3.982879 4.729326 4.729319 16 C 3.381685 3.077147 2.872045 3.118445 3.435339 17 C 3.077141 3.381708 3.474186 3.435336 3.118444 18 H 2.930388 2.930418 3.871728 4.829529 4.829518 19 H 3.998516 3.427241 2.792278 2.882823 3.576269 20 H 3.427251 3.998542 4.004750 3.576261 2.882824 21 H 4.420621 4.420645 5.006402 5.730716 5.730710 22 O 3.020861 3.540926 4.103407 4.413336 3.984296 23 O 3.540891 3.020868 3.195121 3.984304 4.413334 6 7 8 9 10 6 C 0.000000 7 H 2.127925 0.000000 8 H 3.390778 2.453998 0.000000 9 H 3.926871 4.301444 2.490357 0.000000 10 H 3.304102 4.713018 4.082661 2.529992 0.000000 11 H 2.121466 4.082649 4.712993 4.210167 2.259313 12 H 1.088597 2.490357 4.301444 5.012451 4.210186 13 H 3.329725 4.806330 4.182207 2.493048 1.764226 14 H 2.143530 4.182216 4.806350 4.204066 2.877046 15 C 3.982841 3.351463 3.351513 4.445777 5.781410 16 C 3.474160 4.041415 3.609887 3.265927 4.193033 17 C 2.872023 3.609873 4.041450 4.172618 4.541089 18 H 3.871687 2.690279 2.690339 4.362282 5.793331 19 H 4.004728 4.802160 3.992470 2.918167 3.835573 20 H 2.792272 3.992477 4.802197 4.802191 4.611695 21 H 5.006366 4.329609 4.329656 5.369917 6.797014 22 O 3.195090 3.109675 3.924092 4.823759 5.500499 23 O 4.103372 3.924037 3.109694 3.401249 4.998182 11 12 13 14 15 11 H 0.000000 12 H 2.530002 0.000000 13 H 2.877064 4.204047 0.000000 14 H 1.764226 2.493040 2.286071 0.000000 15 C 5.781394 4.445713 4.827218 4.827232 0.000000 16 C 4.541094 4.172578 2.814884 3.316581 2.288628 17 C 4.193033 3.265885 3.316552 2.814903 2.288629 18 H 5.793306 4.362215 5.152338 5.152347 1.097026 19 H 4.611708 4.802161 2.274836 3.436396 3.258741 20 H 3.835581 2.918141 3.436361 2.274850 3.258741 21 H 6.797001 5.369852 5.711425 5.711441 1.097671 22 O 4.998168 3.401187 4.518735 3.883676 1.457661 23 O 5.500494 4.823706 3.883668 4.518759 1.457661 16 17 18 19 20 16 C 0.000000 17 C 1.345536 0.000000 18 H 3.009625 3.009625 0.000000 19 H 1.067252 2.245783 3.914470 0.000000 20 H 2.245783 1.067252 3.914471 2.901828 0.000000 21 H 2.978797 2.978797 1.866854 3.880212 3.880212 22 O 2.261213 1.404393 2.083286 3.322011 2.064529 23 O 1.404393 2.261212 2.083285 2.064529 3.322010 21 22 23 21 H 0.000000 22 O 2.081646 0.000000 23 O 2.081646 2.334209 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194141 0.9550186 0.8998972 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1736563556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498351076937E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001274700 0.000021908 0.000562082 2 6 0.001274612 -0.000021903 0.000562033 3 6 0.003242269 -0.000097702 0.002056176 4 6 0.001592601 -0.000006700 0.000771345 5 6 0.001592674 0.000006725 0.000771360 6 6 0.003242410 0.000097734 0.002056289 7 1 0.000083375 -0.000001294 0.000030468 8 1 0.000083360 0.000001295 0.000030459 9 1 0.000452358 0.000004665 0.000302562 10 1 0.000134051 -0.000005851 -0.000140878 11 1 0.000134064 0.000005857 -0.000140880 12 1 0.000452379 -0.000004661 0.000302580 13 1 -0.000065459 0.000020859 0.000135257 14 1 -0.000065455 -0.000020861 0.000135254 15 6 -0.000587033 -0.000000020 0.000442041 16 6 -0.003535115 0.000003268 -0.002477951 17 6 -0.003535117 -0.000003279 -0.002477962 18 1 0.000153598 0.000000004 -0.000026953 19 1 -0.000343185 0.000000666 -0.000252586 20 1 -0.000343181 -0.000000666 -0.000252584 21 1 -0.000080454 -0.000000008 0.000243954 22 8 -0.002578761 -0.000016945 -0.001316080 23 8 -0.002578693 0.000016911 -0.001315985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535117 RMS 0.001175895 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003871381 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.41446 # 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 0.674983 0.730945 1.456166 2 6 0 0.675016 -0.731020 1.456135 3 6 0 1.327474 -1.420305 0.507313 4 6 0 2.183507 -0.771689 -0.540867 5 6 0 2.183488 0.771766 -0.540822 6 6 0 1.327416 1.420300 0.507378 7 1 0 0.090272 1.226890 2.227743 8 1 0 0.090331 -1.227023 2.227694 9 1 0 1.287913 -2.507128 0.459022 10 1 0 3.226193 -1.130121 -0.395824 11 1 0 3.226162 1.130215 -0.395732 12 1 0 1.287806 2.507123 0.459132 13 1 0 1.884881 -1.142299 -1.542124 14 1 0 1.884877 1.142427 -1.542064 15 6 0 -2.405209 -0.000023 0.348384 16 6 0 -0.880975 -0.672729 -1.220809 17 6 0 -0.880987 0.672765 -1.220786 18 1 0 -2.160221 -0.000039 1.417762 19 1 0 -0.374157 -1.450828 -1.746806 20 1 0 -0.374183 1.450891 -1.746757 21 1 0 -3.471804 -0.000027 0.089146 22 8 0 -1.785148 1.167084 -0.266704 23 8 0 -1.785127 -1.167097 -0.266744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461965 0.000000 3 C 2.440070 1.342042 0.000000 4 C 2.919194 2.503041 1.500726 0.000000 5 C 2.503041 2.919193 2.576145 1.543455 0.000000 6 C 1.342042 2.440070 2.840605 2.576145 1.500726 7 H 1.087741 2.184197 3.390898 4.005141 3.500521 8 H 2.184197 1.087741 2.127813 3.500521 4.005140 9 H 3.443123 2.127073 1.088615 2.193996 3.543006 10 H 3.660889 3.177662 2.122498 1.112072 2.173806 11 H 3.177649 3.660868 3.305399 2.173806 1.112073 12 H 2.127073 3.443123 3.927924 3.543005 2.193996 13 H 3.736662 3.259215 2.142005 1.108623 2.180692 14 H 3.259225 3.736678 3.328399 2.180691 1.108623 15 C 3.353965 3.353991 3.996921 4.737357 4.737350 16 C 3.399634 3.096859 2.902159 3.140568 3.455414 17 C 3.096854 3.399657 3.499224 3.455411 3.140567 18 H 2.928173 2.928203 3.874285 4.826971 4.826960 19 H 4.014954 3.446406 2.824453 2.908120 3.596647 20 H 3.446417 4.014980 4.027435 3.596639 2.908122 21 H 4.427065 4.427089 5.022461 5.742379 5.742373 22 O 3.034920 3.552939 4.120933 4.425407 3.997685 23 O 3.552904 3.034927 3.217385 3.997693 4.425405 6 7 8 9 10 6 C 0.000000 7 H 2.127813 0.000000 8 H 3.390898 2.453914 0.000000 9 H 3.927924 4.301815 2.490195 0.000000 10 H 3.305416 4.719387 4.089727 2.526626 0.000000 11 H 2.122497 4.089716 4.719362 4.209238 2.260337 12 H 1.088615 2.490195 4.301815 5.014252 4.209256 13 H 3.328384 4.800581 4.176017 2.494737 1.764446 14 H 2.142006 4.176026 4.800601 4.204755 2.877059 15 C 3.996884 3.356297 3.356346 4.465084 5.791689 16 C 3.499199 4.055168 3.625307 3.300141 4.214100 17 C 2.902138 3.625293 4.055203 4.199715 4.560690 18 H 3.874245 2.688148 2.688208 4.369703 5.794794 19 H 4.027414 4.814863 4.007803 2.957013 3.858824 20 H 2.824446 4.007810 4.814899 4.826380 4.631344 21 H 5.022425 4.332124 4.332171 5.392334 6.809954 22 O 3.217354 3.121384 3.933343 4.844607 5.514287 23 O 4.120899 3.933289 3.121403 3.430160 5.013119 11 12 13 14 15 11 H 0.000000 12 H 2.526636 0.000000 13 H 2.877077 4.204736 0.000000 14 H 1.764446 2.494729 2.284726 0.000000 15 C 5.791674 4.465021 4.825317 4.825332 0.000000 16 C 4.560695 4.199676 2.823774 3.323844 2.288709 17 C 4.214101 3.300100 3.323815 2.823793 2.288709 18 H 5.794770 4.369637 5.140869 5.140878 1.097083 19 H 4.631358 4.826351 2.289178 3.445305 3.258808 20 H 3.858832 2.956989 3.445269 2.289193 3.258808 21 H 6.809941 5.392270 5.714884 5.714900 1.097646 22 O 5.013106 3.430100 4.519851 3.885387 1.457719 23 O 5.514281 4.844555 3.885379 4.519875 1.457719 16 17 18 19 20 16 C 0.000000 17 C 1.345495 0.000000 18 H 3.008495 3.008495 0.000000 19 H 1.067227 2.245712 3.912711 0.000000 20 H 2.245712 1.067227 3.912711 2.901718 0.000000 21 H 2.980084 2.980084 1.866941 3.882133 3.882133 22 O 2.261141 1.404326 2.083334 3.321906 2.064443 23 O 1.404325 2.261141 2.083334 2.064443 3.321906 21 22 23 21 H 0.000000 22 O 2.081727 0.000000 23 O 2.081727 2.334180 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148724 0.9471459 0.8939158 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6547093753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505542366872E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001285500 0.000015728 0.000578525 2 6 0.001285425 -0.000015719 0.000578482 3 6 0.002823275 -0.000065869 0.001755323 4 6 0.001495333 -0.000005685 0.000727253 5 6 0.001495398 0.000005706 0.000727270 6 6 0.002823396 0.000065896 0.001755418 7 1 0.000091632 -0.000001166 0.000037201 8 1 0.000091619 0.000001167 0.000037193 9 1 0.000379984 0.000006775 0.000251199 10 1 0.000123717 -0.000004978 -0.000104105 11 1 0.000123729 0.000004981 -0.000104105 12 1 0.000380003 -0.000006773 0.000251215 13 1 -0.000035018 0.000017041 0.000119842 14 1 -0.000035014 -0.000017042 0.000119840 15 6 -0.000540621 -0.000000020 0.000395731 16 6 -0.003163435 0.000002298 -0.002165596 17 6 -0.003163436 -0.000002310 -0.002165607 18 1 0.000147264 0.000000004 -0.000033791 19 1 -0.000310466 0.000001003 -0.000224491 20 1 -0.000310463 -0.000001004 -0.000224489 21 1 -0.000069095 -0.000000007 0.000231756 22 8 -0.002459390 -0.000014628 -0.001272070 23 8 -0.002459336 0.000014599 -0.001271995 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163436 RMS 0.001061096 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003796209 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.67229 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680787 0.730962 1.458877 2 6 0 0.680820 -0.731037 1.458846 3 6 0 1.339474 -1.420533 0.514663 4 6 0 2.190061 -0.771664 -0.537633 5 6 0 2.190042 0.771741 -0.537588 6 6 0 1.339416 1.420528 0.514728 7 1 0 0.095367 1.226844 2.229966 8 1 0 0.095426 -1.226977 2.229917 9 1 0 1.306721 -2.507804 0.471281 10 1 0 3.233492 -1.130594 -0.400487 11 1 0 3.233462 1.130689 -0.400395 12 1 0 1.306615 2.507800 0.471391 13 1 0 1.883429 -1.141688 -1.536833 14 1 0 1.883426 1.141816 -1.536774 15 6 0 -2.407576 -0.000023 0.350076 16 6 0 -0.894574 -0.672713 -1.230074 17 6 0 -0.894586 0.672749 -1.230051 18 1 0 -2.152223 -0.000039 1.417096 19 1 0 -0.389914 -1.450768 -1.758163 20 1 0 -0.389940 1.450831 -1.758114 21 1 0 -3.476568 -0.000028 0.101067 22 8 0 -1.793315 1.167075 -0.270953 23 8 0 -1.793295 -1.167088 -0.270994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461999 0.000000 3 C 2.440152 1.341906 0.000000 4 C 2.919220 2.503075 1.500619 0.000000 5 C 2.503075 2.919219 2.576192 1.543405 0.000000 6 C 1.341906 2.440152 2.841061 2.576192 1.500619 7 H 1.087747 2.184188 3.390969 4.005169 3.500591 8 H 2.184188 1.087747 2.127725 3.500591 4.005168 9 H 3.443363 2.126955 1.088629 2.193714 3.543090 10 H 3.665915 3.183222 2.123410 1.111931 2.174043 11 H 3.183209 3.665894 3.306547 2.174044 1.111931 12 H 2.126955 3.443363 3.928709 3.543090 2.193714 13 H 3.731950 3.254074 2.140626 1.108757 2.180301 14 H 3.254084 3.731967 3.327147 2.180301 1.108757 15 C 3.361810 3.361835 4.010651 4.745705 4.745698 16 C 3.417971 3.116979 2.931606 3.162948 3.475751 17 C 3.116974 3.417994 3.523760 3.475747 3.162947 18 H 2.926099 2.926129 3.876098 4.824085 4.824075 19 H 4.031836 3.466068 2.856122 2.933793 3.617391 20 H 3.466079 4.031861 4.049830 3.617383 2.933795 21 H 4.434140 4.434164 5.038170 5.754480 5.754474 22 O 3.050196 3.566003 4.138512 4.438143 4.011797 23 O 3.565969 3.050201 3.239712 4.011805 4.438142 6 7 8 9 10 6 C 0.000000 7 H 2.127725 0.000000 8 H 3.390969 2.453821 0.000000 9 H 3.928709 4.302087 2.490091 0.000000 10 H 3.306564 4.724895 4.095824 2.523715 0.000000 11 H 2.123409 4.095813 4.724870 4.208418 2.261283 12 H 1.088629 2.490091 4.302087 5.015604 4.208437 13 H 3.327132 4.795403 4.170448 2.496275 1.764675 14 H 2.140627 4.170457 4.795423 4.205306 2.877095 15 C 4.010614 3.362129 3.362177 4.483264 5.801998 16 C 3.523735 4.069420 3.641270 3.332847 4.235423 17 C 2.931585 3.641256 4.069455 4.225660 4.580530 18 H 3.876058 2.686571 2.686630 4.375814 5.795489 19 H 4.049810 4.828072 4.023732 2.994381 3.882637 20 H 2.856116 4.023739 4.828108 4.849707 4.651469 21 H 5.038135 4.335453 4.335499 5.413488 6.823097 22 O 3.239682 3.134533 3.943752 4.864759 5.528550 23 O 4.138478 3.943699 3.134551 3.458119 5.028587 11 12 13 14 15 11 H 0.000000 12 H 2.523724 0.000000 13 H 2.877112 4.205287 0.000000 14 H 1.764675 2.496267 2.283504 0.000000 15 C 5.801984 4.483202 4.824578 4.824592 0.000000 16 C 4.580536 4.225622 2.833962 3.332247 2.288790 17 C 4.235424 3.332807 3.332217 2.833982 2.288790 18 H 5.795465 4.375748 5.129868 5.129877 1.097149 19 H 4.651484 4.849679 2.304909 3.455225 3.258880 20 H 3.882645 2.994357 3.455188 2.304924 3.258880 21 H 6.823085 5.413426 5.719762 5.719778 1.097611 22 O 5.028575 3.458061 4.522310 3.888620 1.457776 23 O 5.528545 4.864707 3.888611 4.522335 1.457776 16 17 18 19 20 16 C 0.000000 17 C 1.345463 0.000000 18 H 3.006939 3.006939 0.000000 19 H 1.067207 2.245646 3.910578 0.000000 20 H 2.245646 1.067207 3.910579 2.901599 0.000000 21 H 2.981800 2.981800 1.867036 3.884433 3.884433 22 O 2.261077 1.404258 2.083382 3.321812 2.064371 23 O 1.404258 2.261077 2.083382 2.064371 3.321812 21 22 23 21 H 0.000000 22 O 2.081794 0.000000 23 O 2.081794 2.334163 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104740 0.9391902 0.8878184 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1312913752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511990493254E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.76D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001278655 0.000010709 0.000588597 2 6 0.001278592 -0.000010697 0.000588559 3 6 0.002454933 -0.000043829 0.001494169 4 6 0.001398400 -0.000004551 0.000681935 5 6 0.001398461 0.000004569 0.000681955 6 6 0.002455038 0.000043852 0.001494251 7 1 0.000097004 -0.000001079 0.000042411 8 1 0.000096994 0.000001080 0.000042404 9 1 0.000317429 0.000006996 0.000206764 10 1 0.000114644 -0.000004225 -0.000073692 11 1 0.000114654 0.000004227 -0.000073691 12 1 0.000317446 -0.000006994 0.000206777 13 1 -0.000010529 0.000013705 0.000105196 14 1 -0.000010524 -0.000013704 0.000105196 15 6 -0.000502050 -0.000000017 0.000346990 16 6 -0.002831735 0.000001700 -0.001895788 17 6 -0.002831736 -0.000001712 -0.001895799 18 1 0.000138060 0.000000003 -0.000039985 19 1 -0.000279833 0.000001234 -0.000198749 20 1 -0.000279831 -0.000001234 -0.000198748 21 1 -0.000058305 -0.000000006 0.000217022 22 8 -0.002327904 -0.000013489 -0.001212914 23 8 -0.002327861 0.000013463 -0.001212858 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831736 RMS 0.000958427 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003776626 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.93013 # 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 0.687186 0.730973 1.461910 2 6 0 0.687217 -0.731047 1.461878 3 6 0 1.351087 -1.420697 0.521631 4 6 0 2.196875 -0.771642 -0.534270 5 6 0 2.196857 0.771719 -0.534225 6 6 0 1.351030 1.420692 0.521696 7 1 0 0.101301 1.226793 2.232692 8 1 0 0.101359 -1.226926 2.232643 9 1 0 1.324195 -2.508302 0.482494 10 1 0 3.240906 -1.131025 -0.404062 11 1 0 3.240876 1.131120 -0.403970 12 1 0 1.324090 2.508298 0.482605 13 1 0 1.883163 -1.141138 -1.531598 14 1 0 1.883161 1.141266 -1.531538 15 6 0 -2.410033 -0.000023 0.351708 16 6 0 -0.908134 -0.672701 -1.239115 17 6 0 -0.908146 0.672737 -1.239092 18 1 0 -2.143903 -0.000039 1.416169 19 1 0 -0.405703 -1.450705 -1.769367 20 1 0 -0.405729 1.450768 -1.769318 21 1 0 -3.481411 -0.000028 0.113373 22 8 0 -1.801887 1.167070 -0.275444 23 8 0 -1.801866 -1.167083 -0.275485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462020 0.000000 3 C 2.440199 1.341791 0.000000 4 C 2.919203 2.503063 1.500519 0.000000 5 C 2.503062 2.919203 2.576207 1.543361 0.000000 6 C 1.341791 2.440199 2.841388 2.576208 1.500519 7 H 1.087752 2.184168 3.391002 4.005153 3.500611 8 H 2.184168 1.087752 2.127658 3.500611 4.005153 9 H 3.443536 2.126868 1.088642 2.193483 3.543133 10 H 3.670201 3.187953 2.124202 1.111805 2.174262 11 H 3.187940 3.670181 3.307538 2.174262 1.111805 12 H 2.126868 3.443536 3.929281 3.543133 2.193484 13 H 3.727767 3.249517 2.139394 1.108876 2.179949 14 H 3.249527 3.727784 3.325997 2.179949 1.108876 15 C 3.370410 3.370435 4.024079 4.754362 4.754356 16 C 3.436696 3.137501 2.960371 3.185542 3.496311 17 C 3.137496 3.436718 3.547779 3.496307 3.185542 18 H 2.924300 2.924329 3.877295 4.820989 4.820979 19 H 4.049107 3.486162 2.887192 2.959730 3.638415 20 H 3.486172 4.049132 4.071873 3.638406 2.959732 21 H 4.441859 4.441882 5.053514 5.766955 5.766949 22 O 3.066604 3.580053 4.156093 4.451482 4.026565 23 O 3.580019 3.066609 3.262028 4.026571 4.451482 6 7 8 9 10 6 C 0.000000 7 H 2.127658 0.000000 8 H 3.391002 2.453718 0.000000 9 H 3.929281 4.302278 2.490035 0.000000 10 H 3.307555 4.729577 4.100996 2.521241 0.000000 11 H 2.124201 4.100985 4.729553 4.207716 2.262145 12 H 1.088642 2.490035 4.302278 5.016600 4.207735 13 H 3.325981 4.790826 4.165536 2.497629 1.764909 14 H 2.139395 4.165546 4.790846 4.205724 2.877148 15 C 4.024042 3.368973 3.369020 4.500337 5.812355 16 C 3.547755 4.084174 3.657778 3.364024 4.256983 17 C 2.960352 3.657765 4.084208 4.250437 4.600594 18 H 3.877255 2.685659 2.685718 4.380734 5.795562 19 H 4.071854 4.841748 4.040207 3.030171 3.906918 20 H 2.887187 4.040214 4.841783 4.872117 4.671993 21 H 5.053479 4.339635 4.339680 5.433373 6.836405 22 O 3.261999 3.149038 3.955257 4.884181 5.543243 23 O 4.156059 3.955204 3.149055 3.485062 5.044540 11 12 13 14 15 11 H 0.000000 12 H 2.521250 0.000000 13 H 2.877166 4.205705 0.000000 14 H 1.764909 2.497621 2.282404 0.000000 15 C 5.812341 4.500276 4.824989 4.825004 0.000000 16 C 4.600600 4.250400 2.845403 3.341753 2.288867 17 C 4.256985 3.363986 3.341722 2.845423 2.288867 18 H 5.795539 4.380670 5.119443 5.119452 1.097225 19 H 4.672008 4.872090 2.321912 3.466088 3.258953 20 H 3.906927 3.030148 3.466051 2.321927 3.258953 21 H 6.836394 5.433311 5.725969 5.725985 1.097567 22 O 5.044529 3.485005 4.526073 3.893329 1.457830 23 O 5.543239 4.884130 3.893319 4.526098 1.457830 16 17 18 19 20 16 C 0.000000 17 C 1.345438 0.000000 18 H 3.005017 3.005017 0.000000 19 H 1.067190 2.245584 3.908121 0.000000 20 H 2.245584 1.067190 3.908121 2.901472 0.000000 21 H 2.983868 2.983868 1.867138 3.887049 3.887049 22 O 2.261020 1.404192 2.083428 3.321728 2.064315 23 O 1.404191 2.261020 2.083428 2.064315 3.321728 21 22 23 21 H 0.000000 22 O 2.081850 0.000000 23 O 2.081850 2.334153 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062089 0.9311754 0.8816234 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6043254551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517780327062E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001255320 0.000006756 0.000590968 2 6 0.001255267 -0.000006743 0.000590937 3 6 0.002134328 -0.000028888 0.001270398 4 6 0.001301905 -0.000003427 0.000635413 5 6 0.001301961 0.000003442 0.000635436 6 6 0.002134422 0.000028908 0.001270468 7 1 0.000099755 -0.000001010 0.000046062 8 1 0.000099747 0.000001012 0.000046057 9 1 0.000264308 0.000006152 0.000169107 10 1 0.000106381 -0.000003565 -0.000049309 11 1 0.000106390 0.000003566 -0.000049307 12 1 0.000264323 -0.000006150 0.000169119 13 1 0.000008381 0.000010874 0.000091684 14 1 0.000008387 -0.000010873 0.000091684 15 6 -0.000470596 -0.000000015 0.000296824 16 6 -0.002535907 0.000001329 -0.001662706 17 6 -0.002535908 -0.000001342 -0.001662712 18 1 0.000126558 0.000000003 -0.000045213 19 1 -0.000251537 0.000001377 -0.000175515 20 1 -0.000251535 -0.000001378 -0.000175514 21 1 -0.000048448 -0.000000005 0.000200224 22 8 -0.002186768 -0.000013188 -0.001142077 23 8 -0.002186736 0.000013165 -0.001142032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535908 RMS 0.000866244 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003863135 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.18797 # 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 0.694140 0.730978 1.465255 2 6 0 0.694171 -0.731052 1.465223 3 6 0 1.362316 -1.420811 0.528228 4 6 0 2.203920 -0.771623 -0.530799 5 6 0 2.203902 0.771700 -0.530754 6 6 0 1.362260 1.420806 0.528294 7 1 0 0.108019 1.226736 2.235903 8 1 0 0.108077 -1.226869 2.235853 9 1 0 1.340377 -2.508663 0.492689 10 1 0 3.248428 -1.131413 -0.406620 11 1 0 3.248399 1.131507 -0.406528 12 1 0 1.340273 2.508659 0.492800 13 1 0 1.884008 -1.140646 -1.526448 14 1 0 1.884006 1.140774 -1.526389 15 6 0 -2.412606 -0.000023 0.353238 16 6 0 -0.921643 -0.672692 -1.247943 17 6 0 -0.921655 0.672727 -1.247920 18 1 0 -2.135437 -0.000039 1.414961 19 1 0 -0.421472 -1.450638 -1.780384 20 1 0 -0.421498 1.450701 -1.780335 21 1 0 -3.486313 -0.000028 0.125876 22 8 0 -1.810803 1.167066 -0.280128 23 8 0 -1.810782 -1.167080 -0.280168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462030 0.000000 3 C 2.440221 1.341695 0.000000 4 C 2.919157 2.503017 1.500427 0.000000 5 C 2.503017 2.919157 2.576201 1.543322 0.000000 6 C 1.341695 2.440221 2.841618 2.576202 1.500427 7 H 1.087755 2.184137 3.391006 4.005107 3.500596 8 H 2.184137 1.087755 2.127608 3.500596 4.005106 9 H 3.443658 2.126806 1.088653 2.193295 3.543147 10 H 3.673800 3.191914 2.124879 1.111695 2.174461 11 H 3.191902 3.673780 3.308384 2.174461 1.111696 12 H 2.126806 3.443658 3.929691 3.543146 2.193295 13 H 3.724118 3.245548 2.138306 1.108981 2.179634 14 H 3.245558 3.724135 3.324956 2.179634 1.108981 15 C 3.379766 3.379790 4.037239 4.763318 4.763312 16 C 3.455790 3.158407 2.988467 3.208306 3.517052 17 C 3.158402 3.455812 3.571293 3.517048 3.208306 18 H 2.922913 2.922942 3.878037 4.817816 4.817806 19 H 4.066720 3.506627 2.917616 2.985835 3.659638 20 H 3.506637 4.066745 4.093536 3.659629 2.985837 21 H 4.450224 4.450247 5.068503 5.779735 5.779730 22 O 3.084035 3.594997 4.173636 4.465350 4.041903 23 O 3.594963 3.084040 3.284271 4.041910 4.465350 6 7 8 9 10 6 C 0.000000 7 H 2.127607 0.000000 8 H 3.391006 2.453605 0.000000 9 H 3.929691 4.302407 2.490017 0.000000 10 H 3.308401 4.733494 4.105312 2.519173 0.000000 11 H 2.124878 4.105301 4.733470 4.207134 2.262920 12 H 1.088653 2.490017 4.302407 5.017321 4.207153 13 H 3.324940 4.786849 4.161283 2.498783 1.765147 14 H 2.138307 4.161293 4.786870 4.206019 2.877214 15 C 4.037204 3.376821 3.376867 4.516371 5.822778 16 C 3.571269 4.099416 3.674816 3.393718 4.278755 17 C 2.988448 3.674803 4.099450 4.274079 4.620855 18 H 3.877998 2.685520 2.685578 4.384640 5.795186 19 H 4.093518 4.855848 4.057173 3.064374 3.931577 20 H 2.917611 4.057181 4.855883 4.893608 4.692842 21 H 5.068469 4.344697 4.344742 5.452040 6.849842 22 O 3.284244 3.164783 3.967768 4.902873 5.558311 23 O 4.173603 3.967715 3.164800 3.510977 5.060916 11 12 13 14 15 11 H 0.000000 12 H 2.519183 0.000000 13 H 2.877232 4.206000 0.000000 14 H 1.765147 2.498775 2.281420 0.000000 15 C 5.822764 4.516311 4.826503 4.826519 0.000000 16 C 4.620862 4.274043 2.858011 3.352291 2.288937 17 C 4.278758 3.393680 3.352260 2.858031 2.288937 18 H 5.795163 4.384576 5.109679 5.109688 1.097306 19 H 4.692857 4.893582 2.340046 3.477810 3.259025 20 H 3.931587 3.064352 3.477772 2.340062 3.259025 21 H 6.849830 5.451979 5.733371 5.733388 1.097516 22 O 5.060905 3.510921 4.531057 3.899419 1.457881 23 O 5.558307 4.902824 3.899409 4.531083 1.457881 16 17 18 19 20 16 C 0.000000 17 C 1.345419 0.000000 18 H 3.002802 3.002802 0.000000 19 H 1.067176 2.245525 3.905400 0.000000 20 H 2.245525 1.067176 3.905400 2.901340 0.000000 21 H 2.986200 2.986200 1.867246 3.889903 3.889903 22 O 2.260969 1.404128 2.083471 3.321654 2.064276 23 O 1.404128 2.260969 2.083470 2.064276 3.321654 21 22 23 21 H 0.000000 22 O 2.081895 0.000000 23 O 2.081895 2.334146 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020687 0.9231256 0.8753499 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0748017165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000395 0.000000 0.000255 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522985425076E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001217311 0.000003791 0.000585021 2 6 0.001217268 -0.000003776 0.000584996 3 6 0.001857747 -0.000018962 0.001080998 4 6 0.001206145 -0.000002434 0.000588039 5 6 0.001206198 0.000002447 0.000588064 6 6 0.001857831 0.000018980 0.001081060 7 1 0.000100189 -0.000000947 0.000048197 8 1 0.000100183 0.000000949 0.000048193 9 1 0.000219947 0.000004871 0.000137843 10 1 0.000098589 -0.000003002 -0.000030443 11 1 0.000098597 0.000003002 -0.000030440 12 1 0.000219960 -0.000004870 0.000137852 13 1 0.000022235 0.000008523 0.000079542 14 1 0.000022240 -0.000008520 0.000079542 15 6 -0.000445238 -0.000000013 0.000246493 16 6 -0.002271957 0.000001090 -0.001461085 17 6 -0.002271959 -0.000001103 -0.001461093 18 1 0.000113398 0.000000002 -0.000049206 19 1 -0.000225680 0.000001453 -0.000154775 20 1 -0.000225679 -0.000001454 -0.000154775 21 1 -0.000039815 -0.000000005 0.000181936 22 8 -0.002038766 -0.000013352 -0.001062996 23 8 -0.002038744 0.000013329 -0.001062965 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271959 RMS 0.000783063 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004066775 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.44582 # 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 0.701601 0.730980 1.468895 2 6 0 0.701632 -0.731054 1.468863 3 6 0 1.373186 -1.420889 0.534481 4 6 0 2.211159 -0.771606 -0.527245 5 6 0 2.211141 0.771683 -0.527199 6 6 0 1.373130 1.420885 0.534547 7 1 0 0.115453 1.226674 2.239566 8 1 0 0.115510 -1.226807 2.239516 9 1 0 1.355361 -2.508921 0.501934 10 1 0 3.256047 -1.131758 -0.408266 11 1 0 3.256019 1.131852 -0.408174 12 1 0 1.355258 2.508917 0.502047 13 1 0 1.885853 -1.140210 -1.521404 14 1 0 1.885851 1.140338 -1.521344 15 6 0 -2.415324 -0.000023 0.354624 16 6 0 -0.935096 -0.672685 -1.256573 17 6 0 -0.935108 0.672720 -1.256550 18 1 0 -2.127013 -0.000039 1.413465 19 1 0 -0.437187 -1.450570 -1.791199 20 1 0 -0.437213 1.450632 -1.791150 21 1 0 -3.491266 -0.000029 0.138380 22 8 0 -1.820002 1.167062 -0.284954 23 8 0 -1.819981 -1.167075 -0.284994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462033 0.000000 3 C 2.440225 1.341614 0.000000 4 C 2.919093 2.502951 1.500343 0.000000 5 C 2.502951 2.919092 2.576181 1.543288 0.000000 6 C 1.341614 2.440225 2.841774 2.576181 1.500343 7 H 1.087757 2.184099 3.390988 4.005040 3.500560 8 H 2.184099 1.087757 2.127572 3.500560 4.005040 9 H 3.443744 2.126764 1.088664 2.193141 3.543139 10 H 3.676782 3.195186 2.125450 1.111601 2.174640 11 H 3.195174 3.676762 3.309101 2.174641 1.111602 12 H 2.126764 3.443744 3.929981 3.543139 2.193141 13 H 3.720980 3.242142 2.137352 1.109074 2.179355 14 H 3.242153 3.720997 3.324023 2.179355 1.109074 15 C 3.389864 3.389889 4.050187 4.772565 4.772559 16 C 3.475230 3.179668 3.015933 3.231196 3.537936 17 C 3.179664 3.475252 3.594331 3.537932 3.231197 18 H 2.922074 2.922103 3.878508 4.814707 4.814697 19 H 4.084631 3.527409 2.947392 3.012027 3.680998 20 H 3.527420 4.084655 4.114820 3.680988 3.012030 21 H 4.459235 4.459258 5.083172 5.792758 5.792753 22 O 3.102359 3.610728 4.191112 4.479665 4.057724 23 O 3.610694 3.102364 3.306400 4.057730 4.479664 6 7 8 9 10 6 C 0.000000 7 H 2.127572 0.000000 8 H 3.390988 2.453481 0.000000 9 H 3.929981 4.302488 2.490027 0.000000 10 H 3.309117 4.736724 4.108864 2.517470 0.000000 11 H 2.125448 4.108853 4.736700 4.206665 2.263610 12 H 1.088664 2.490027 4.302488 5.017838 4.206683 13 H 3.324007 4.783445 4.157659 2.499738 1.765384 14 H 2.137353 4.157669 4.783466 4.206206 2.877291 15 C 4.050152 3.385649 3.385695 4.531482 5.833290 16 C 3.594309 4.115119 3.692352 3.422032 4.300704 17 C 3.015915 3.692340 4.115152 4.296668 4.641283 18 H 3.878469 2.686246 2.686304 4.387745 5.794552 19 H 4.114802 4.870330 4.074580 3.097063 3.956529 20 H 2.947387 4.074588 4.870364 4.914226 4.713945 21 H 5.083139 4.350656 4.350700 5.469598 6.863372 22 O 3.306373 3.181625 3.981176 4.920871 5.573693 23 O 4.191079 3.981123 3.181641 3.535902 5.077648 11 12 13 14 15 11 H 0.000000 12 H 2.517479 0.000000 13 H 2.877308 4.206187 0.000000 14 H 1.765384 2.499730 2.280547 0.000000 15 C 5.833277 4.531423 4.829040 4.829056 0.000000 16 C 4.641291 4.296633 2.871666 3.363762 2.288997 17 C 4.300708 3.421996 3.363730 2.871688 2.288997 18 H 5.794529 4.387681 5.100641 5.100651 1.097391 19 H 4.713961 4.914201 2.359158 3.490290 3.259090 20 H 3.956539 3.097042 3.490252 2.359174 3.259090 21 H 6.863361 5.469539 5.741803 5.741821 1.097458 22 O 5.077638 3.535848 4.537143 3.906753 1.457929 23 O 5.573689 4.920822 3.906742 4.537169 1.457929 16 17 18 19 20 16 C 0.000000 17 C 1.345405 0.000000 18 H 3.000370 3.000370 0.000000 19 H 1.067166 2.245470 3.902489 0.000000 20 H 2.245470 1.067166 3.902490 2.901202 0.000000 21 H 2.988706 2.988706 1.867359 3.892910 3.892910 22 O 2.260922 1.404069 2.083508 3.321588 2.064254 23 O 1.404069 2.260922 2.083508 2.064253 3.321588 21 22 23 21 H 0.000000 22 O 2.081931 0.000000 23 O 2.081931 2.334137 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980463 0.9150624 0.8690160 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5436682736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527668650512E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001166903 0.000001694 0.000570907 2 6 0.001166867 -0.000001681 0.000570884 3 6 0.001620793 -0.000012488 0.000922374 4 6 0.001111640 -0.000001637 0.000540364 5 6 0.001111690 0.000001649 0.000540390 6 6 0.001620865 0.000012504 0.000922425 7 1 0.000098643 -0.000000887 0.000048929 8 1 0.000098638 0.000000889 0.000048926 9 1 0.000183458 0.000003572 0.000112376 10 1 0.000091061 -0.000002509 -0.000016437 11 1 0.000091069 0.000002508 -0.000016434 12 1 0.000183469 -0.000003571 0.000112384 13 1 0.000031670 0.000006619 0.000068875 14 1 0.000031676 -0.000006615 0.000068875 15 6 -0.000424767 -0.000000012 0.000197357 16 6 -0.002036154 0.000000916 -0.001286251 17 6 -0.002036154 -0.000000928 -0.001286255 18 1 0.000099251 0.000000002 -0.000051800 19 1 -0.000202245 0.000001473 -0.000136405 20 1 -0.000202244 -0.000001474 -0.000136404 21 1 -0.000032578 -0.000000004 0.000162780 22 8 -0.001886783 -0.000013661 -0.000978944 23 8 -0.001886768 0.000013641 -0.000978919 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036154 RMS 0.000707603 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004356032 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.70368 # 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 0.709512 0.730978 1.472802 2 6 0 0.709544 -0.731052 1.472770 3 6 0 1.383735 -1.420942 0.540427 4 6 0 2.218556 -0.771590 -0.523631 5 6 0 2.218539 0.771668 -0.523585 6 6 0 1.383680 1.420937 0.540493 7 1 0 0.123522 1.226608 2.243636 8 1 0 0.123578 -1.226740 2.243586 9 1 0 1.369282 -2.509105 0.510334 10 1 0 3.263749 -1.132064 -0.409130 11 1 0 3.263720 1.132158 -0.409037 12 1 0 1.369180 2.509101 0.510447 13 1 0 1.888562 -1.139824 -1.516474 14 1 0 1.888561 1.139952 -1.516414 15 6 0 -2.418215 -0.000023 0.355831 16 6 0 -0.948493 -0.672680 -1.265023 17 6 0 -0.948505 0.672715 -1.265000 18 1 0 -2.118812 -0.000038 1.411678 19 1 0 -0.452829 -1.450500 -1.801812 20 1 0 -0.452855 1.450562 -1.801763 21 1 0 -3.496268 -0.000029 0.150694 22 8 0 -1.829423 1.167056 -0.289876 23 8 0 -1.829402 -1.167069 -0.289916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462031 0.000000 3 C 2.440217 1.341546 0.000000 4 C 2.919018 2.502874 1.500267 0.000000 5 C 2.502873 2.919018 2.576151 1.543258 0.000000 6 C 1.341546 2.440217 2.841879 2.576151 1.500267 7 H 1.087759 2.184054 3.390955 4.004963 3.500511 8 H 2.184053 1.087759 2.127548 3.500512 4.004963 9 H 3.443803 2.126736 1.088675 2.193013 3.543119 10 H 3.679227 3.197862 2.125925 1.111521 2.174801 11 H 3.197849 3.679208 3.309704 2.174801 1.111521 12 H 2.126736 3.443803 3.930184 3.543119 2.193013 13 H 3.718310 3.239252 2.136520 1.109157 2.179108 14 H 3.239263 3.718327 3.323194 2.179108 1.109156 15 C 3.400686 3.400711 4.062993 4.782093 4.782088 16 C 3.494985 3.201250 3.042833 3.254173 3.558926 17 C 3.201246 3.495007 3.616948 3.558921 3.254175 18 H 2.921907 2.921936 3.878902 4.811806 4.811796 19 H 4.102801 3.548464 2.976563 3.038250 3.702445 20 H 3.548474 4.102825 4.135753 3.702434 3.038253 21 H 4.468885 4.468907 5.097580 5.805965 5.805961 22 O 3.121440 3.627132 4.208506 4.494343 4.073935 23 O 3.627098 3.121444 3.328389 4.073940 4.494344 6 7 8 9 10 6 C 0.000000 7 H 2.127548 0.000000 8 H 3.390955 2.453348 0.000000 9 H 3.930184 4.302534 2.490060 0.000000 10 H 3.309721 4.739359 4.111756 2.516080 0.000000 11 H 2.125924 4.111745 4.739336 4.206297 2.264222 12 H 1.088675 2.490060 4.302535 5.018206 4.206316 13 H 3.323178 4.780564 4.154608 2.500506 1.765618 14 H 2.136521 4.154618 4.780585 4.206302 2.877373 15 C 4.062959 3.395417 3.395463 4.545823 5.843920 16 C 3.616925 4.131246 3.710344 3.449121 4.322796 17 C 3.042816 3.710332 4.131279 4.318325 4.661847 18 H 3.878864 2.687912 2.687969 4.390289 5.793857 19 H 4.135735 4.885154 4.092378 3.128379 3.981698 20 H 2.976558 4.092385 4.885188 4.934059 4.735243 21 H 5.097546 4.357513 4.357557 5.486199 6.876971 22 O 3.328363 3.199410 3.995360 4.938239 5.589326 23 O 4.208474 3.995308 3.199425 3.559922 5.094666 11 12 13 14 15 11 H 0.000000 12 H 2.516089 0.000000 13 H 2.877391 4.206283 0.000000 14 H 1.765619 2.500498 2.279776 0.000000 15 C 5.843907 4.545764 4.832494 4.832511 0.000000 16 C 4.661855 4.318290 2.886231 3.376049 2.289043 17 C 4.322800 3.449085 3.376016 2.886254 2.289043 18 H 5.793835 4.390226 5.092370 5.092380 1.097477 19 H 4.735260 4.934035 2.379086 3.503427 3.259148 20 H 3.981708 3.128359 3.503388 2.379103 3.259148 21 H 6.876961 5.486141 5.751084 5.751103 1.097396 22 O 5.094656 3.559868 4.544188 3.915167 1.457973 23 O 5.589323 4.938191 3.915156 4.544215 1.457973 16 17 18 19 20 16 C 0.000000 17 C 1.345395 0.000000 18 H 2.997803 2.997803 0.000000 19 H 1.067159 2.245418 3.899468 0.000000 20 H 2.245418 1.067159 3.899469 2.901062 0.000000 21 H 2.991299 2.991299 1.867476 3.895980 3.895980 22 O 2.260880 1.404014 2.083541 3.321529 2.064247 23 O 1.404014 2.260879 2.083540 2.064247 3.321529 21 22 23 21 H 0.000000 22 O 2.081961 0.000000 23 O 2.081961 2.334125 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941358 0.9070044 0.8626374 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0117546334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531883385893E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001106630 0.000000333 0.000549436 2 6 0.001106600 -0.000000318 0.000549419 3 6 0.001418637 -0.000008313 0.000790512 4 6 0.001019079 -0.000001060 0.000493061 5 6 0.001019128 0.000001071 0.000493087 6 6 0.001418697 0.000008327 0.000790556 7 1 0.000095476 -0.000000829 0.000048440 8 1 0.000095472 0.000000829 0.000048437 9 1 0.000153807 0.000002474 0.000091978 10 1 0.000083702 -0.000002079 -0.000006540 11 1 0.000083710 0.000002078 -0.000006535 12 1 0.000153816 -0.000002473 0.000091984 13 1 0.000037403 0.000005117 0.000059665 14 1 0.000037411 -0.000005113 0.000059665 15 6 -0.000407866 -0.000000011 0.000150711 16 6 -0.001825033 0.000000784 -0.001134138 17 6 -0.001825033 -0.000000796 -0.001134141 18 1 0.000084768 0.000000002 -0.000052949 19 1 -0.000181128 0.000001460 -0.000120212 20 1 -0.000181127 -0.000001461 -0.000120213 21 1 -0.000026791 -0.000000003 0.000143400 22 8 -0.001733682 -0.000013870 -0.000892820 23 8 -0.001733675 0.000013852 -0.000892803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825033 RMS 0.000638813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004678087 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.96154 # 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 0.717817 0.730975 1.476944 2 6 0 0.717848 -0.731049 1.476912 3 6 0 1.394014 -1.420975 0.546111 4 6 0 2.226076 -0.771577 -0.519980 5 6 0 2.226059 0.771654 -0.519934 6 6 0 1.393959 1.420971 0.546177 7 1 0 0.132142 1.226537 2.248063 8 1 0 0.132198 -1.226670 2.248012 9 1 0 1.382303 -2.509236 0.518011 10 1 0 3.271516 -1.132334 -0.409353 11 1 0 3.271488 1.132428 -0.409259 12 1 0 1.382201 2.509232 0.518125 13 1 0 1.891989 -1.139483 -1.511656 14 1 0 1.891988 1.139612 -1.511597 15 6 0 -2.421311 -0.000023 0.356825 16 6 0 -0.961838 -0.672676 -1.273311 17 6 0 -0.961850 0.672712 -1.273288 18 1 0 -2.111003 -0.000038 1.409610 19 1 0 -0.468397 -1.450429 -1.812232 20 1 0 -0.468422 1.450491 -1.812183 21 1 0 -3.501325 -0.000029 0.162644 22 8 0 -1.839008 1.167047 -0.294849 23 8 0 -1.838988 -1.167060 -0.294889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462024 0.000000 3 C 2.440202 1.341488 0.000000 4 C 2.918941 2.502793 1.500198 0.000000 5 C 2.502793 2.918940 2.576116 1.543232 0.000000 6 C 1.341488 2.440202 2.841946 2.576116 1.500198 7 H 1.087760 2.184003 3.390912 4.004882 3.500459 8 H 2.184003 1.087760 2.127535 3.500459 4.004882 9 H 3.443844 2.126720 1.088686 2.192906 3.543091 10 H 3.681225 3.200038 2.126320 1.111453 2.174944 11 H 3.200026 3.681205 3.310213 2.174944 1.111453 12 H 2.126720 3.443844 3.930325 3.543091 2.192906 13 H 3.716050 3.236814 2.135795 1.109230 2.178890 14 H 3.236825 3.716068 3.322460 2.178890 1.109230 15 C 3.412206 3.412230 4.075738 4.791898 4.791893 16 C 3.515022 3.223116 3.069248 3.277207 3.579994 17 C 3.223112 3.515043 3.639208 3.579989 3.277209 18 H 2.922523 2.922551 3.879412 4.809246 4.809237 19 H 4.121202 3.569755 3.005199 3.064464 3.723947 20 H 3.569766 4.121226 4.156385 3.723936 3.064467 21 H 4.479164 4.479187 5.111798 5.819312 5.819308 22 O 3.141141 3.644094 4.225814 4.509308 4.090449 23 O 3.644061 3.141145 3.350232 4.090454 4.509309 6 7 8 9 10 6 C 0.000000 7 H 2.127534 0.000000 8 H 3.390912 2.453207 0.000000 9 H 3.930325 4.302555 2.490108 0.000000 10 H 3.310230 4.741498 4.114098 2.514953 0.000000 11 H 2.126319 4.114087 4.741474 4.206016 2.264763 12 H 1.088686 2.490108 4.302555 5.018468 4.206035 13 H 3.322444 4.778138 4.152057 2.501111 1.765848 14 H 2.135797 4.152066 4.778159 4.206325 2.877460 15 C 4.075704 3.406076 3.406121 4.559562 5.854693 16 C 3.639186 4.147756 3.728745 3.475166 4.344997 17 C 3.069231 3.728733 4.147788 4.339193 4.682517 18 H 3.879374 2.690575 2.690631 4.392517 5.793292 19 H 4.156368 4.900285 4.110519 3.158512 4.007019 20 H 3.005195 4.110527 4.900319 4.953224 4.756686 21 H 5.111766 4.365263 4.365306 5.502020 6.890622 22 O 3.350206 3.217977 4.010197 4.955062 5.605151 23 O 4.225783 4.010145 3.217992 3.583148 5.111903 11 12 13 14 15 11 H 0.000000 12 H 2.514962 0.000000 13 H 2.877478 4.206307 0.000000 14 H 1.765848 2.501102 2.279094 0.000000 15 C 5.854681 4.559505 4.836750 4.836767 0.000000 16 C 4.682525 4.339159 2.901559 3.389025 2.289076 17 C 4.345001 3.475132 3.388992 2.901582 2.289076 18 H 5.793270 4.392455 5.084887 5.084898 1.097564 19 H 4.756703 4.953200 2.399678 3.517116 3.259196 20 H 4.007030 3.158492 3.517076 2.399695 3.259196 21 H 6.890612 5.501962 5.761031 5.761050 1.097332 22 O 5.111894 3.583096 4.552037 3.924483 1.458015 23 O 5.605149 4.955015 3.924471 4.552065 1.458015 16 17 18 19 20 16 C 0.000000 17 C 1.345388 0.000000 18 H 2.995177 2.995177 0.000000 19 H 1.067155 2.245369 3.896416 0.000000 20 H 2.245369 1.067155 3.896416 2.900920 0.000000 21 H 2.993897 2.993897 1.867597 3.899032 3.899032 22 O 2.260840 1.403965 2.083567 3.321476 2.064255 23 O 1.403964 2.260840 2.083566 2.064255 3.321476 21 22 23 21 H 0.000000 22 O 2.081986 0.000000 23 O 2.081986 2.334107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903317 0.8989665 0.8562275 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4797346596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535675086426E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.77D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001039098 -0.000000474 0.000521895 2 6 0.001039075 0.000000487 0.000521881 3 6 0.001246286 -0.000005637 0.000681278 4 6 0.000929247 -0.000000680 0.000446832 5 6 0.000929293 0.000000690 0.000446859 6 6 0.001246338 0.000005650 0.000681316 7 1 0.000091048 -0.000000769 0.000046949 8 1 0.000091045 0.000000771 0.000046947 9 1 0.000129906 0.000001649 0.000075846 10 1 0.000076509 -0.000001708 0.000000032 11 1 0.000076516 0.000001706 0.000000038 12 1 0.000129914 -0.000001648 0.000075852 13 1 0.000040174 0.000003957 0.000051799 14 1 0.000040181 -0.000003953 0.000051800 15 6 -0.000393187 -0.000000008 0.000107732 16 6 -0.001635519 0.000000660 -0.001001240 17 6 -0.001635516 -0.000000672 -0.001001242 18 1 0.000070537 0.000000002 -0.000052726 19 1 -0.000162157 0.000001424 -0.000105965 20 1 -0.000162155 -0.000001425 -0.000105965 21 1 -0.000022376 -0.000000003 0.000124390 22 8 -0.001582129 -0.000013831 -0.000807161 23 8 -0.001582127 0.000013812 -0.000807149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635519 RMS 0.000575862 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004982953 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.21942 # 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 0.726458 0.730971 1.481289 2 6 0 0.726488 -0.731044 1.481257 3 6 0 1.404077 -1.420996 0.551580 4 6 0 2.233689 -0.771565 -0.516311 5 6 0 2.233672 0.771643 -0.516265 6 6 0 1.404022 1.420992 0.551646 7 1 0 0.141231 1.226464 2.252792 8 1 0 0.141287 -1.226596 2.252742 9 1 0 1.394592 -2.509330 0.525096 10 1 0 3.279333 -1.132574 -0.409077 11 1 0 3.279306 1.132668 -0.408983 12 1 0 1.394491 2.509326 0.525210 13 1 0 1.895988 -1.139181 -1.506945 14 1 0 1.895988 1.139310 -1.506885 15 6 0 -2.424637 -0.000023 0.357582 16 6 0 -0.975140 -0.672674 -1.281457 17 6 0 -0.975152 0.672710 -1.281434 18 1 0 -2.103735 -0.000038 1.407275 19 1 0 -0.483896 -1.450358 -1.822479 20 1 0 -0.483922 1.450420 -1.822430 21 1 0 -3.506452 -0.000030 0.174081 22 8 0 -1.848707 1.167035 -0.299837 23 8 0 -1.848687 -1.167049 -0.299877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462015 0.000000 3 C 2.440182 1.341439 0.000000 4 C 2.918864 2.502713 1.500136 0.000000 5 C 2.502713 2.918863 2.576080 1.543208 0.000000 6 C 1.341439 2.440182 2.841988 2.576080 1.500136 7 H 1.087760 2.183949 3.390863 4.004801 3.500407 8 H 2.183949 1.087760 2.127529 3.500407 4.004801 9 H 3.443872 2.126712 1.088697 2.192815 3.543059 10 H 3.682860 3.201813 2.126649 1.111395 2.175072 11 H 3.201800 3.682840 3.310645 2.175072 1.111395 12 H 2.126712 3.443872 3.930423 3.543059 2.192815 13 H 3.714136 3.234757 2.135162 1.109296 2.178698 14 H 3.234768 3.714155 3.321810 2.178698 1.109296 15 C 3.424393 3.424417 4.088502 4.801976 4.801971 16 C 3.535310 3.245232 3.095267 3.300274 3.601117 17 C 3.245228 3.535331 3.661185 3.601111 3.300276 18 H 2.924012 2.924040 3.880217 4.807149 4.807140 19 H 4.139811 3.591255 3.033391 3.090648 3.745485 20 H 3.591265 4.139834 4.176780 3.745474 3.090651 21 H 4.490064 4.490086 5.125909 5.832763 5.832759 22 O 3.161335 3.661507 4.243044 4.524488 4.107189 23 O 3.661475 3.161339 3.371934 4.107194 4.524489 6 7 8 9 10 6 C 0.000000 7 H 2.127529 0.000000 8 H 3.390863 2.453060 0.000000 9 H 3.930423 4.302558 2.490168 0.000000 10 H 3.310662 4.743237 4.116000 2.514038 0.000000 11 H 2.126648 4.115989 4.743213 4.205805 2.265242 12 H 1.088697 2.490168 4.302558 5.018656 4.205825 13 H 3.321794 4.776094 4.149923 2.501578 1.766070 14 H 2.135164 4.149932 4.776115 4.206295 2.877548 15 C 4.088469 3.417568 3.417613 4.572875 5.865639 16 C 3.661163 4.164604 3.747506 3.500366 4.367276 17 C 3.095251 3.747494 4.164637 4.359428 4.703265 18 H 3.880179 2.694268 2.694324 4.394664 5.793030 19 H 4.176764 4.915689 4.128964 3.187671 4.032442 20 H 3.033387 4.128972 4.915722 4.971852 4.778234 21 H 5.125877 4.373890 4.373933 5.517248 6.904318 22 O 3.371909 3.237175 4.025569 4.971435 5.621115 23 O 4.243013 4.025518 3.237190 3.605711 5.129298 11 12 13 14 15 11 H 0.000000 12 H 2.514047 0.000000 13 H 2.877567 4.206276 0.000000 14 H 1.766070 2.501569 2.278492 0.000000 15 C 5.865627 4.572819 4.841688 4.841706 0.000000 16 C 4.703274 4.359395 2.917507 3.402569 2.289094 17 C 4.367281 3.500332 3.402535 2.917531 2.289094 18 H 5.793009 4.394603 5.078199 5.078211 1.097648 19 H 4.778252 4.971828 2.420794 3.531265 3.259235 20 H 4.032454 3.187652 3.531223 2.420812 3.259235 21 H 6.904309 5.517191 5.771470 5.771490 1.097267 22 O 5.129290 3.605660 4.560535 3.934523 1.458054 23 O 5.621113 4.971388 3.934511 4.560564 1.458054 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 2.992565 2.992565 0.000000 19 H 1.067153 2.245323 3.893406 0.000000 20 H 2.245323 1.067153 3.893406 2.900778 0.000000 21 H 2.996429 2.996429 1.867720 3.901993 3.901993 22 O 2.260803 1.403919 2.083586 3.321429 2.064276 23 O 1.403919 2.260803 2.083586 2.064275 3.321429 21 22 23 21 H 0.000000 22 O 2.082008 0.000000 23 O 2.082008 2.334084 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866295 0.8909601 0.8497969 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9481320354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000429 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539082887778E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966831 -0.000000880 0.000489815 2 6 0.000966813 0.000000893 0.000489804 3 6 0.001098875 -0.000003914 0.000590649 4 6 0.000842935 -0.000000460 0.000402341 5 6 0.000842982 0.000000469 0.000402369 6 6 0.001098919 0.000003926 0.000590680 7 1 0.000085710 -0.000000710 0.000044694 8 1 0.000085708 0.000000711 0.000044693 9 1 0.000110689 0.000001082 0.000063178 10 1 0.000069524 -0.000001393 0.000004043 11 1 0.000069530 0.000001390 0.000004050 12 1 0.000110695 -0.000001081 0.000063183 13 1 0.000040695 0.000003080 0.000045115 14 1 0.000040703 -0.000003075 0.000045116 15 6 -0.000379479 -0.000000009 0.000069344 16 6 -0.001464896 0.000000544 -0.000884589 17 6 -0.001464896 -0.000000556 -0.000884592 18 1 0.000057056 0.000000001 -0.000051295 19 1 -0.000145125 0.000001377 -0.000093417 20 1 -0.000145125 -0.000001377 -0.000093418 21 1 -0.000019161 -0.000000002 0.000106275 22 8 -0.001434490 -0.000013476 -0.000724023 23 8 -0.001434494 0.000013461 -0.000724015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464896 RMS 0.000518115 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005236352 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.47729 # 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 0.735382 0.730965 1.485803 2 6 0 0.735413 -0.731039 1.485771 3 6 0 1.413978 -1.421008 0.556881 4 6 0 2.241367 -0.771555 -0.512641 5 6 0 2.241351 0.771632 -0.512595 6 6 0 1.413924 1.421004 0.556947 7 1 0 0.150712 1.226388 2.257773 8 1 0 0.150767 -1.226520 2.257722 9 1 0 1.406313 -2.509398 0.531713 10 1 0 3.287187 -1.132788 -0.408433 11 1 0 3.287160 1.132882 -0.408338 12 1 0 1.406213 2.509395 0.531828 13 1 0 1.900422 -1.138913 -1.502327 14 1 0 1.900424 1.139042 -1.502267 15 6 0 -2.428216 -0.000023 0.358085 16 6 0 -0.988408 -0.672674 -1.289480 17 6 0 -0.988419 0.672709 -1.289458 18 1 0 -2.097128 -0.000038 1.404695 19 1 0 -0.499342 -1.450288 -1.832573 20 1 0 -0.499368 1.450350 -1.832524 21 1 0 -3.511664 -0.000030 0.184886 22 8 0 -1.858476 1.167021 -0.304809 23 8 0 -1.858455 -1.167034 -0.304849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462004 0.000000 3 C 2.440160 1.341397 0.000000 4 C 2.918791 2.502637 1.500080 0.000000 5 C 2.502637 2.918790 2.576043 1.543187 0.000000 6 C 1.341397 2.440160 2.842013 2.576043 1.500080 7 H 1.087760 2.183892 3.390809 4.004724 3.500359 8 H 2.183892 1.087760 2.127531 3.500359 4.004723 9 H 3.443892 2.126710 1.088708 2.192736 3.543025 10 H 3.684212 3.203274 2.126926 1.111345 2.175187 11 H 3.203261 3.684191 3.311014 2.175188 1.111345 12 H 2.126710 3.443892 3.930491 3.543025 2.192736 13 H 3.712504 3.233008 2.134606 1.109357 2.178528 14 H 3.233019 3.712523 3.321231 2.178528 1.109357 15 C 3.437215 3.437238 4.101363 4.812321 4.812317 16 C 3.555819 3.267565 3.120979 3.323357 3.622280 17 C 3.267561 3.555840 3.682951 3.622273 3.323359 18 H 2.926441 2.926469 3.881470 4.805617 4.805608 19 H 4.158609 3.612941 3.061232 3.116791 3.767050 20 H 3.612951 4.158632 4.197004 3.767038 3.116795 21 H 4.501571 4.501593 5.139991 5.846295 5.846291 22 O 3.181908 3.679275 4.260206 4.539822 4.124086 23 O 3.679243 3.181911 3.393508 4.124090 4.539823 6 7 8 9 10 6 C 0.000000 7 H 2.127531 0.000000 8 H 3.390809 2.452908 0.000000 9 H 3.930491 4.302548 2.490237 0.000000 10 H 3.311031 4.744665 4.117560 2.513288 0.000000 11 H 2.126924 4.117548 4.744641 4.205649 2.265670 12 H 1.088708 2.490237 4.302548 5.018793 4.205669 13 H 3.321215 4.774358 4.148125 2.501938 1.766283 14 H 2.134607 4.148135 4.774380 4.206226 2.877638 15 C 4.101330 3.429835 3.429879 4.585927 5.876780 16 C 3.682931 4.181750 3.766578 3.524910 4.389608 17 C 3.120963 3.766567 4.181782 4.379179 4.724069 18 H 3.881433 2.699008 2.699064 4.396940 5.793220 19 H 4.196988 4.931338 4.147678 3.216067 4.057928 20 H 3.061228 4.147685 4.931371 4.990074 4.799857 21 H 5.139960 4.383373 4.383416 5.532063 6.918059 22 O 3.393484 3.256868 4.041369 4.987451 5.637171 23 O 4.260176 4.041318 3.256883 3.627738 5.146798 11 12 13 14 15 11 H 0.000000 12 H 2.513297 0.000000 13 H 2.877656 4.206207 0.000000 14 H 1.766283 2.501929 2.277955 0.000000 15 C 5.876769 4.585871 4.847197 4.847216 0.000000 16 C 4.724079 4.379147 2.933943 3.416568 2.289100 17 C 4.389614 3.524877 3.416532 2.933968 2.289100 18 H 5.793199 4.396879 5.072299 5.072312 1.097730 19 H 4.799876 4.990051 2.442312 3.545787 3.259264 20 H 4.057941 3.216049 3.545745 2.442331 3.259265 21 H 6.918050 5.532006 5.782251 5.782272 1.097204 22 O 5.146791 3.627688 4.569540 3.945125 1.458089 23 O 5.637170 4.987405 3.945111 4.569570 1.458089 16 17 18 19 20 16 C 0.000000 17 C 1.345382 0.000000 18 H 2.990030 2.990030 0.000000 19 H 1.067154 2.245280 3.890507 0.000000 20 H 2.245280 1.067154 3.890507 2.900637 0.000000 21 H 2.998838 2.998838 1.867845 3.904801 3.904801 22 O 2.260768 1.403879 2.083599 3.321387 2.064307 23 O 1.403878 2.260768 2.083599 2.064306 3.321387 21 22 23 21 H 0.000000 22 O 2.082028 0.000000 23 O 2.082028 2.334055 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830247 0.8829939 0.8433543 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4173506059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542141041000E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892138 -0.000001030 0.000454769 2 6 0.000892127 0.000001042 0.000454763 3 6 0.000971919 -0.000002798 0.000514936 4 6 0.000760854 -0.000000359 0.000360153 5 6 0.000760900 0.000000367 0.000360183 6 6 0.000971956 0.000002809 0.000514962 7 1 0.000079778 -0.000000649 0.000041905 8 1 0.000079777 0.000000650 0.000041905 9 1 0.000095169 0.000000719 0.000053225 10 1 0.000062812 -0.000001125 0.000006190 11 1 0.000062819 0.000001122 0.000006198 12 1 0.000095174 -0.000000719 0.000053228 13 1 0.000039622 0.000002424 0.000039432 14 1 0.000039632 -0.000002419 0.000039432 15 6 -0.000365653 -0.000000006 0.000036199 16 6 -0.001310822 0.000000430 -0.000781704 17 6 -0.001310819 -0.000000442 -0.000781704 18 1 0.000044713 0.000000001 -0.000048891 19 1 -0.000129825 0.000001325 -0.000082341 20 1 -0.000129822 -0.000001326 -0.000082340 21 1 -0.000016911 -0.000000001 0.000089477 22 8 -0.001292767 -0.000012823 -0.000644991 23 8 -0.001292772 0.000012807 -0.000644986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310822 RMS 0.000465087 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005422102 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.73517 # 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 0.744543 0.730959 1.490457 2 6 0 0.744573 -0.731033 1.490425 3 6 0 1.423766 -1.421014 0.562054 4 6 0 2.249089 -0.771546 -0.508984 5 6 0 2.249073 0.771623 -0.508937 6 6 0 1.423712 1.421010 0.562121 7 1 0 0.160515 1.226310 2.262958 8 1 0 0.160570 -1.226442 2.262907 9 1 0 1.417612 -2.509449 0.537976 10 1 0 3.295063 -1.132981 -0.407534 11 1 0 3.295038 1.133074 -0.407438 12 1 0 1.417512 2.509445 0.538091 13 1 0 1.905177 -1.138673 -1.497790 14 1 0 1.905179 1.138803 -1.497730 15 6 0 -2.432065 -0.000023 0.358324 16 6 0 -1.001652 -0.672674 -1.297398 17 6 0 -1.001663 0.672709 -1.297376 18 1 0 -2.091269 -0.000038 1.401895 19 1 0 -0.514750 -1.450219 -1.842536 20 1 0 -0.514776 1.450281 -1.842487 21 1 0 -3.516980 -0.000030 0.194971 22 8 0 -1.868278 1.167005 -0.309741 23 8 0 -1.868257 -1.167019 -0.309781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461992 0.000000 3 C 2.440137 1.341361 0.000000 4 C 2.918723 2.502567 1.500030 0.000000 5 C 2.502567 2.918723 2.576007 1.543169 0.000000 6 C 1.341361 2.440137 2.842025 2.576007 1.500030 7 H 1.087759 2.183832 3.390753 4.004651 3.500317 8 H 2.183832 1.087759 2.127539 3.500317 4.004651 9 H 3.443906 2.126711 1.088718 2.192666 3.542991 10 H 3.685349 3.204498 2.127162 1.111301 2.175292 11 H 3.204485 3.685329 3.311335 2.175292 1.111301 12 H 2.126711 3.443906 3.930538 3.542991 2.192666 13 H 3.711094 3.231501 2.134112 1.109413 2.178377 14 H 3.231513 3.711113 3.320713 2.178377 1.109413 15 C 3.450637 3.450660 4.114383 4.822931 4.822928 16 C 3.576523 3.290086 3.146463 3.346444 3.643470 17 C 3.290082 3.576544 3.704573 3.643463 3.346447 18 H 2.929851 2.929879 3.883295 4.804726 4.804717 19 H 4.177583 3.634797 3.088811 3.142891 3.788640 20 H 3.634807 4.177606 4.217120 3.788627 3.142896 21 H 4.513668 4.513690 5.154116 5.859892 5.859889 22 O 3.202762 3.697315 4.277315 4.555259 4.141085 23 O 3.697283 3.202765 3.414971 4.141089 4.555261 6 7 8 9 10 6 C 0.000000 7 H 2.127539 0.000000 8 H 3.390753 2.452752 0.000000 9 H 3.930538 4.302528 2.490311 0.000000 10 H 3.311353 4.745859 4.118864 2.512663 0.000000 11 H 2.127161 4.118852 4.745835 4.205533 2.266055 12 H 1.088718 2.490310 4.302528 5.018894 4.205553 13 H 3.320696 4.772863 4.146589 2.502217 1.766487 14 H 2.134113 4.146599 4.772885 4.206133 2.877726 15 C 4.114351 3.442817 3.442861 4.598858 5.888134 16 C 3.704553 4.199155 3.785921 3.548968 4.411972 17 C 3.146447 3.785909 4.199187 4.398583 4.744912 18 H 3.883258 2.704790 2.704845 4.399516 5.793977 19 H 4.217104 4.947208 4.166629 3.243891 4.083448 20 H 3.088807 4.166636 4.947241 5.008012 4.821535 21 H 5.154085 4.393682 4.393725 5.546623 6.931848 22 O 3.414946 3.276934 4.057503 5.003199 5.653281 23 O 4.277285 4.057452 3.276949 3.649348 5.164358 11 12 13 14 15 11 H 0.000000 12 H 2.512673 0.000000 13 H 2.877745 4.206114 0.000000 14 H 1.766487 2.502208 2.277475 0.000000 15 C 5.888124 4.598803 4.853179 4.853200 0.000000 16 C 4.744923 4.398551 2.950756 3.430925 2.289095 17 C 4.411980 3.548936 3.430887 2.950783 2.289096 18 H 5.793956 4.399456 5.067173 5.067187 1.097807 19 H 4.821555 5.007990 2.464134 3.560615 3.259287 20 H 4.083462 3.243873 3.560571 2.464154 3.259287 21 H 6.931840 5.546567 5.793248 5.793270 1.097144 22 O 5.164351 3.649298 4.578926 3.956146 1.458123 23 O 5.653280 5.003154 3.956131 4.578958 1.458123 16 17 18 19 20 16 C 0.000000 17 C 1.345383 0.000000 18 H 2.987623 2.987623 0.000000 19 H 1.067157 2.245241 3.887772 0.000000 20 H 2.245241 1.067157 3.887772 2.900500 0.000000 21 H 3.001082 3.001082 1.867971 3.907412 3.907412 22 O 2.260735 1.403841 2.083606 3.321349 2.064345 23 O 1.403841 2.260735 2.083606 2.064345 3.321348 21 22 23 21 H 0.000000 22 O 2.082048 0.000000 23 O 2.082048 2.334023 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795135 0.8750749 0.8369067 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8877148433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000425 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544880047736E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000817016 -0.000001021 0.000418202 2 6 0.000817009 0.000001033 0.000418199 3 6 0.000861491 -0.000002060 0.000450952 4 6 0.000683575 -0.000000333 0.000320702 5 6 0.000683623 0.000000341 0.000320734 6 6 0.000861519 0.000002071 0.000450972 7 1 0.000073532 -0.000000587 0.000038790 8 1 0.000073531 0.000000589 0.000038790 9 1 0.000082488 0.000000500 0.000045332 10 1 0.000056435 -0.000000902 0.000007067 11 1 0.000056442 0.000000899 0.000007076 12 1 0.000082493 -0.000000499 0.000045334 13 1 0.000037514 0.000001937 0.000034574 14 1 0.000037525 -0.000001932 0.000034575 15 6 -0.000350863 -0.000000007 0.000008624 16 6 -0.001171300 0.000000321 -0.000690518 17 6 -0.001171299 -0.000000333 -0.000690520 18 1 0.000033778 0.000000001 -0.000045774 19 1 -0.000116044 0.000001275 -0.000072524 20 1 -0.000116043 -0.000001276 -0.000072525 21 1 -0.000015370 -0.000000002 0.000074301 22 8 -0.001158522 -0.000011932 -0.000571183 23 8 -0.001158531 0.000011918 -0.000571181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171300 RMS 0.000416399 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005537765 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.99306 # 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 0.753900 0.730953 1.495224 2 6 0 0.753931 -0.731027 1.495192 3 6 0 1.433480 -1.421016 0.567134 4 6 0 2.256838 -0.771537 -0.505347 5 6 0 2.256823 0.771615 -0.505299 6 6 0 1.433427 1.421012 0.567201 7 1 0 0.170581 1.226231 2.268305 8 1 0 0.170637 -1.226362 2.268255 9 1 0 1.428608 -2.509487 0.543976 10 1 0 3.302953 -1.133156 -0.406471 11 1 0 3.302929 1.133249 -0.406373 12 1 0 1.428509 2.509484 0.544091 13 1 0 1.910157 -1.138456 -1.493323 14 1 0 1.910161 1.138587 -1.493262 15 6 0 -2.436190 -0.000023 0.358299 16 6 0 -1.014881 -0.672675 -1.305226 17 6 0 -1.014892 0.672710 -1.305203 18 1 0 -2.086213 -0.000038 1.398903 19 1 0 -0.530136 -1.450152 -1.852389 20 1 0 -0.530161 1.450214 -1.852339 21 1 0 -3.522413 -0.000030 0.204286 22 8 0 -1.878085 1.166988 -0.314617 23 8 0 -1.878064 -1.167002 -0.314657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461980 0.000000 3 C 2.440114 1.341329 0.000000 4 C 2.918661 2.502504 1.499985 0.000000 5 C 2.502504 2.918661 2.575973 1.543152 0.000000 6 C 1.341329 2.440114 2.842029 2.575974 1.499985 7 H 1.087757 2.183771 3.390695 4.004584 3.500281 8 H 2.183771 1.087757 2.127552 3.500281 4.004583 9 H 3.443916 2.126716 1.088728 2.192604 3.542958 10 H 3.686329 3.205549 2.127369 1.111261 2.175387 11 H 3.205536 3.686307 3.311619 2.175388 1.111262 12 H 2.126716 3.443916 3.930571 3.542958 2.192604 13 H 3.709856 3.230182 2.133668 1.109465 2.178242 14 H 3.230194 3.709876 3.320244 2.178241 1.109465 15 C 3.464621 3.464644 4.127612 4.833801 4.833797 16 C 3.597399 3.312769 3.171785 3.369529 3.664683 17 C 3.312765 3.597419 3.726106 3.664675 3.369533 18 H 2.934258 2.934286 3.885777 4.804526 4.804518 19 H 4.196722 3.656810 3.116203 3.168953 3.810254 20 H 3.656819 4.196745 4.237181 3.810240 3.168957 21 H 4.526336 4.526357 5.168340 5.873546 5.873544 22 O 3.223817 3.715558 4.294381 4.570760 4.158141 23 O 3.715526 3.223821 3.436336 4.158145 4.570762 6 7 8 9 10 6 C 0.000000 7 H 2.127551 0.000000 8 H 3.390695 2.452593 0.000000 9 H 3.930571 4.302502 2.490389 0.000000 10 H 3.311638 4.746882 4.119982 2.512132 0.000000 11 H 2.127367 4.119970 4.746857 4.205445 2.266405 12 H 1.088728 2.490388 4.302502 5.018970 4.205465 13 H 3.320227 4.771552 4.145253 2.502439 1.766680 14 H 2.133670 4.145263 4.771576 4.206028 2.877812 15 C 4.127580 3.456454 3.456499 4.611783 5.899714 16 C 3.726086 4.216786 3.805494 3.572683 4.434354 17 C 3.171769 3.805482 4.216818 4.417752 4.765781 18 H 3.885740 2.711589 2.711644 4.402522 5.795381 19 H 4.237166 4.963280 4.185793 3.271304 4.108982 20 H 3.116200 4.185800 4.963313 5.025767 4.843253 21 H 5.168309 4.404781 4.404824 5.561058 6.945691 22 O 3.436312 3.297276 4.073894 5.018751 5.669414 23 O 4.294352 4.073843 3.297291 3.670639 5.181941 11 12 13 14 15 11 H 0.000000 12 H 2.512142 0.000000 13 H 2.877831 4.206008 0.000000 14 H 1.766680 2.502430 2.277042 0.000000 15 C 5.899704 4.611728 4.859553 4.859576 0.000000 16 C 4.765792 4.417721 2.967857 3.445561 2.289082 17 C 4.434362 3.572651 3.445522 2.967885 2.289082 18 H 5.795361 4.402462 5.062799 5.062814 1.097880 19 H 4.843274 5.025745 2.486184 3.575694 3.259303 20 H 4.108997 3.271287 3.575647 2.486205 3.259303 21 H 6.945683 5.561003 5.804369 5.804393 1.097088 22 O 5.181936 3.670590 4.588593 3.967469 1.458154 23 O 5.669413 5.018706 3.967453 4.588627 1.458154 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 2.985383 2.985383 0.000000 19 H 1.067162 2.245204 3.885242 0.000000 20 H 2.245204 1.067162 3.885242 2.900366 0.000000 21 H 3.003131 3.003131 1.868096 3.909794 3.909794 22 O 2.260705 1.403807 2.083607 3.321314 2.064390 23 O 1.403807 2.260705 2.083607 2.064390 3.321314 21 22 23 21 H 0.000000 22 O 2.082068 0.000000 23 O 2.082068 2.333990 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7760926 0.8672085 0.8304606 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3595060718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547327473750E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000743087 -0.000000934 0.000381332 2 6 0.000743086 0.000000945 0.000381333 3 6 0.000764327 -0.000001564 0.000396080 4 6 0.000611491 -0.000000355 0.000284269 5 6 0.000611541 0.000000362 0.000284304 6 6 0.000764349 0.000001574 0.000396095 7 1 0.000067194 -0.000000525 0.000035518 8 1 0.000067195 0.000000526 0.000035520 9 1 0.000071945 0.000000373 0.000038962 10 1 0.000050441 -0.000000714 0.000007152 11 1 0.000050449 0.000000710 0.000007162 12 1 0.000071948 -0.000000373 0.000038964 13 1 0.000034822 0.000001574 0.000030390 14 1 0.000034834 -0.000001568 0.000030391 15 6 -0.000334533 -0.000000005 -0.000013340 16 6 -0.001044664 0.000000220 -0.000609355 17 6 -0.001044657 -0.000000231 -0.000609352 18 1 0.000024397 0.000000001 -0.000042213 19 1 -0.000103598 0.000001230 -0.000063791 20 1 -0.000103596 -0.000001231 -0.000063790 21 1 -0.000014282 -0.000000001 0.000060925 22 8 -0.001032883 -0.000010891 -0.000503280 23 8 -0.001032891 0.000010878 -0.000503278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044664 RMS 0.000371739 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005593689 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.25094 # 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 0.763420 0.730947 1.500081 2 6 0 0.763451 -0.731020 1.500049 3 6 0 1.443150 -1.421016 0.572145 4 6 0 2.264603 -0.771530 -0.501736 5 6 0 2.264589 0.771608 -0.501688 6 6 0 1.443097 1.421012 0.572212 7 1 0 0.180862 1.226150 2.273781 8 1 0 0.180918 -1.226282 2.273730 9 1 0 1.439392 -2.509516 0.549785 10 1 0 3.310850 -1.133317 -0.405307 11 1 0 3.310827 1.133409 -0.405208 12 1 0 1.439294 2.509513 0.549900 13 1 0 1.915294 -1.138258 -1.488912 14 1 0 1.915300 1.138390 -1.488851 15 6 0 -2.440592 -0.000023 0.358016 16 6 0 -1.028101 -0.672676 -1.312976 17 6 0 -1.028113 0.672711 -1.312954 18 1 0 -2.081980 -0.000038 1.395748 19 1 0 -0.545511 -1.450088 -1.862147 20 1 0 -0.545536 1.450150 -1.862097 21 1 0 -3.527976 -0.000030 0.212812 22 8 0 -1.887876 1.166971 -0.319426 23 8 0 -1.887855 -1.166985 -0.319465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461968 0.000000 3 C 2.440091 1.341302 0.000000 4 C 2.918606 2.502447 1.499945 0.000000 5 C 2.502447 2.918606 2.575942 1.543138 0.000000 6 C 1.341302 2.440091 2.842028 2.575942 1.499945 7 H 1.087755 2.183710 3.390638 4.004522 3.500251 8 H 2.183710 1.087755 2.127568 3.500251 4.004522 9 H 3.443923 2.126722 1.088737 2.192547 3.542925 10 H 3.687192 3.206473 2.127554 1.111225 2.175475 11 H 3.206459 3.687170 3.311875 2.175476 1.111226 12 H 2.126722 3.443923 3.930594 3.542925 2.192548 13 H 3.708750 3.229005 2.133267 1.109515 2.178120 14 H 3.229018 3.708770 3.319817 2.178119 1.109515 15 C 3.479127 3.479150 4.141078 4.844920 4.844918 16 C 3.618426 3.335592 3.196995 3.392607 3.685913 17 C 3.335588 3.618445 3.747590 3.685904 3.392612 18 H 2.939647 2.939675 3.888964 4.805042 4.805035 19 H 4.216016 3.678967 3.143468 3.194980 3.831897 20 H 3.678976 4.216038 4.257229 3.831883 3.194985 21 H 4.539546 4.539567 5.182704 5.887254 5.887252 22 O 3.245011 3.733951 4.311416 4.586295 4.175224 23 O 3.733920 3.245015 3.457615 4.175227 4.586299 6 7 8 9 10 6 C 0.000000 7 H 2.127568 0.000000 8 H 3.390638 2.452432 0.000000 9 H 3.930594 4.302472 2.490469 0.000000 10 H 3.311894 4.747781 4.120966 2.511668 0.000000 11 H 2.127552 4.120954 4.747755 4.205375 2.266726 12 H 1.088737 2.490469 4.302472 5.019030 4.205396 13 H 3.319799 4.770382 4.144067 2.502622 1.766862 14 H 2.133268 4.144078 4.770406 4.205918 2.877896 15 C 4.141046 3.470688 3.470733 4.624782 5.911523 16 C 3.747571 4.234615 3.825268 3.596163 4.456743 17 C 3.196980 3.825255 4.234647 4.436772 4.786665 18 H 3.888928 2.719363 2.719418 4.406041 5.797477 19 H 4.257215 4.979535 4.205148 3.298430 4.134519 20 H 3.143465 4.205154 4.979567 5.043418 4.865003 21 H 5.182673 4.416627 4.416670 5.575466 6.959595 22 O 3.457591 3.317816 4.090480 5.034163 5.685548 23 O 4.311387 4.090429 3.317831 3.691689 5.199523 11 12 13 14 15 11 H 0.000000 12 H 2.511679 0.000000 13 H 2.877916 4.205897 0.000000 14 H 1.766862 2.502612 2.276648 0.000000 15 C 5.911514 4.624727 4.866258 4.866282 0.000000 16 C 4.786678 4.436742 2.985179 3.460420 2.289063 17 C 4.456752 3.596131 3.460378 2.985210 2.289063 18 H 5.797457 4.405981 5.059151 5.059168 1.097948 19 H 4.865025 5.043397 2.508406 3.590983 3.259316 20 H 4.134535 3.298413 3.590934 2.508430 3.259316 21 H 6.959587 5.575411 5.815550 5.815575 1.097036 22 O 5.199519 3.691640 4.598465 3.979010 1.458183 23 O 5.685548 5.034119 3.978992 4.598501 1.458183 16 17 18 19 20 16 C 0.000000 17 C 1.345388 0.000000 18 H 2.983335 2.983335 0.000000 19 H 1.067169 2.245171 3.882945 0.000000 20 H 2.245171 1.067169 3.882945 2.900238 0.000000 21 H 3.004972 3.004972 1.868219 3.911933 3.911933 22 O 2.260676 1.403774 2.083604 3.321284 2.064438 23 O 1.403774 2.260676 2.083604 2.064437 3.321284 21 22 23 21 H 0.000000 22 O 2.082090 0.000000 23 O 2.082090 2.333956 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727588 0.8593995 0.8240214 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8329864378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549508489668E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.10D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000671581 -0.000000812 0.000345103 2 6 0.000671583 0.000000823 0.000345106 3 6 0.000677857 -0.000001219 0.000348291 4 6 0.000544804 -0.000000400 0.000250985 5 6 0.000544856 0.000000406 0.000251020 6 6 0.000677872 0.000001228 0.000348300 7 1 0.000060940 -0.000000465 0.000032223 8 1 0.000060941 0.000000466 0.000032224 9 1 0.000062990 0.000000301 0.000033700 10 1 0.000044864 -0.000000557 0.000006800 11 1 0.000044871 0.000000553 0.000006812 12 1 0.000062992 -0.000000300 0.000033701 13 1 0.000031880 0.000001298 0.000026752 14 1 0.000031893 -0.000001292 0.000026752 15 6 -0.000316394 -0.000000005 -0.000029929 16 6 -0.000929521 0.000000125 -0.000536836 17 6 -0.000929520 -0.000000136 -0.000536838 18 1 0.000016604 0.000000001 -0.000038448 19 1 -0.000092324 0.000001192 -0.000055988 20 1 -0.000092324 -0.000001193 -0.000055988 21 1 -0.000013425 -0.000000001 0.000049409 22 8 -0.000916504 -0.000009797 -0.000441573 23 8 -0.000916516 0.000009785 -0.000441576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929521 RMS 0.000330833 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005607937 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.50882 # 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 0.773076 0.730941 1.505011 2 6 0 0.773106 -0.731014 1.504979 3 6 0 1.452796 -1.421013 0.577105 4 6 0 2.272377 -0.771524 -0.498153 5 6 0 2.272363 0.771601 -0.498105 6 6 0 1.452743 1.421009 0.577172 7 1 0 0.191318 1.226070 2.279357 8 1 0 0.191374 -1.226201 2.279307 9 1 0 1.450029 -2.509540 0.555452 10 1 0 3.318750 -1.133466 -0.404085 11 1 0 3.318727 1.133557 -0.403984 12 1 0 1.449931 2.509537 0.555567 13 1 0 1.920544 -1.138077 -1.484551 14 1 0 1.920552 1.138210 -1.484489 15 6 0 -2.445262 -0.000023 0.357488 16 6 0 -1.041319 -0.672679 -1.320659 17 6 0 -1.041330 0.672713 -1.320636 18 1 0 -2.078559 -0.000038 1.392455 19 1 0 -0.560885 -1.450027 -1.871823 20 1 0 -0.560910 1.450088 -1.871774 21 1 0 -3.533674 -0.000031 0.220561 22 8 0 -1.897638 1.166954 -0.324163 23 8 0 -1.897617 -1.166968 -0.324203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461955 0.000000 3 C 2.440069 1.341278 0.000000 4 C 2.918556 2.502397 1.499910 0.000000 5 C 2.502397 2.918556 2.575912 1.543125 0.000000 6 C 1.341278 2.440069 2.842023 2.575913 1.499909 7 H 1.087753 2.183648 3.390581 4.004466 3.500227 8 H 2.183648 1.087753 2.127588 3.500227 4.004466 9 H 3.443929 2.126730 1.088745 2.192496 3.542894 10 H 3.687970 3.207303 2.127722 1.111192 2.175557 11 H 3.207289 3.687947 3.312109 2.175557 1.111192 12 H 2.126730 3.443929 3.930610 3.542894 2.192496 13 H 3.707748 3.227940 2.132900 1.109562 2.178009 14 H 3.227954 3.707769 3.319426 2.178009 1.109562 15 C 3.494112 3.494135 4.154793 4.856280 4.856278 16 C 3.639586 3.358537 3.222130 3.415679 3.707159 17 C 3.358533 3.639606 3.769055 3.707149 3.415685 18 H 2.945984 2.946011 3.892870 4.806270 4.806264 19 H 4.235455 3.701257 3.170647 3.220980 3.853574 20 H 3.701266 4.235477 4.277294 3.853558 3.220986 21 H 4.553265 4.553286 5.197229 5.901015 5.901014 22 O 3.266297 3.752455 4.328425 4.601847 4.192311 23 O 3.752424 3.266301 3.478816 4.192313 4.601851 6 7 8 9 10 6 C 0.000000 7 H 2.127588 0.000000 8 H 3.390581 2.452271 0.000000 9 H 3.930610 4.302439 2.490551 0.000000 10 H 3.312128 4.748590 4.121853 2.511256 0.000000 11 H 2.127720 4.121840 4.748563 4.205318 2.267023 12 H 1.088745 2.490551 4.302439 5.019076 4.205340 13 H 3.319407 4.769320 4.142996 2.502779 1.767034 14 H 2.132902 4.143008 4.769346 4.205809 2.877976 15 C 4.154761 3.485461 3.485506 4.637905 5.923557 16 C 3.769037 4.252617 3.845214 3.619484 4.479133 17 C 3.222115 3.845202 4.252649 4.455706 4.807562 18 H 3.892834 2.728054 2.728109 4.410114 5.800273 19 H 4.277280 4.995958 4.224674 3.325359 4.160052 20 H 3.170643 4.224680 4.995991 5.061023 4.886781 21 H 5.197199 4.429167 4.429211 5.589909 6.973562 22 O 3.478793 3.338494 4.107215 5.049476 5.701668 23 O 4.328397 4.107165 3.338511 3.712550 5.217086 11 12 13 14 15 11 H 0.000000 12 H 2.511266 0.000000 13 H 2.877997 4.205787 0.000000 14 H 1.767034 2.502769 2.276287 0.000000 15 C 5.923548 4.637850 4.873247 4.873273 0.000000 16 C 4.807576 4.455675 3.002680 3.475462 2.289039 17 C 4.479144 3.619453 3.475418 3.002713 2.289039 18 H 5.800253 4.410055 5.056196 5.056215 1.098010 19 H 4.886804 5.061002 2.530767 3.606456 3.259327 20 H 4.160070 3.325341 3.606405 2.530793 3.259328 21 H 6.973556 5.589854 5.826752 5.826780 1.096991 22 O 5.217083 3.712501 4.608490 3.990709 1.458211 23 O 5.701669 5.049432 3.990689 4.608528 1.458211 16 17 18 19 20 16 C 0.000000 17 C 1.345392 0.000000 18 H 2.981493 2.981493 0.000000 19 H 1.067178 2.245141 3.880891 0.000000 20 H 2.245141 1.067178 3.880891 2.900115 0.000000 21 H 3.006601 3.006601 1.868339 3.913826 3.913826 22 O 2.260649 1.403743 2.083598 3.321257 2.064487 23 O 1.403743 2.260649 2.083598 2.064486 3.321257 21 22 23 21 H 0.000000 22 O 2.082112 0.000000 23 O 2.082112 2.333923 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695096 0.8516522 0.8175945 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3084094858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551446220172E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603339 -0.000000676 0.000310177 2 6 0.000603347 0.000000685 0.000310185 3 6 0.000600170 -0.000000969 0.000306088 4 6 0.000483535 -0.000000451 0.000220846 5 6 0.000483589 0.000000457 0.000220884 6 6 0.000600180 0.000000978 0.000306095 7 1 0.000054890 -0.000000402 0.000028996 8 1 0.000054893 0.000000403 0.000028998 9 1 0.000055226 0.000000261 0.000029242 10 1 0.000039718 -0.000000423 0.000006255 11 1 0.000039726 0.000000418 0.000006268 12 1 0.000055226 -0.000000261 0.000029242 13 1 0.000028916 0.000001088 0.000023556 14 1 0.000028930 -0.000001081 0.000023556 15 6 -0.000296441 -0.000000004 -0.000041602 16 6 -0.000824742 0.000000046 -0.000471876 17 6 -0.000824734 -0.000000057 -0.000471872 18 1 0.000010342 0.000000000 -0.000034681 19 1 -0.000082093 0.000001160 -0.000048997 20 1 -0.000082091 -0.000001161 -0.000048997 21 1 -0.000012625 0.000000000 0.000039706 22 8 -0.000809645 -0.000008730 -0.000386034 23 8 -0.000809655 0.000008718 -0.000386034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824742 RMS 0.000293429 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005604726 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.76671 # 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 0.782843 0.730935 1.509998 2 6 0 0.782874 -0.731008 1.509966 3 6 0 1.462428 -1.421010 0.582024 4 6 0 2.280157 -0.771518 -0.494597 5 6 0 2.280144 0.771596 -0.494548 6 6 0 1.462375 1.421006 0.582091 7 1 0 0.201916 1.225989 2.285011 8 1 0 0.201973 -1.226121 2.284961 9 1 0 1.460559 -2.509558 0.561009 10 1 0 3.326651 -1.133605 -0.402827 11 1 0 3.326630 1.133694 -0.402723 12 1 0 1.460460 2.509555 0.561125 13 1 0 1.925881 -1.137911 -1.480231 14 1 0 1.925892 1.138045 -1.480169 15 6 0 -2.450186 -0.000024 0.356734 16 6 0 -1.054537 -0.672681 -1.328282 17 6 0 -1.054548 0.672716 -1.328259 18 1 0 -2.075913 -0.000038 1.389048 19 1 0 -0.576266 -1.449969 -1.881429 20 1 0 -0.576290 1.450030 -1.881379 21 1 0 -3.539505 -0.000031 0.227573 22 8 0 -1.907362 1.166939 -0.328828 23 8 0 -1.907342 -1.166953 -0.328867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461943 0.000000 3 C 2.440049 1.341258 0.000000 4 C 2.918512 2.502353 1.499878 0.000000 5 C 2.502353 2.918512 2.575885 1.543114 0.000000 6 C 1.341258 2.440049 2.842015 2.575886 1.499878 7 H 1.087750 2.183586 3.390525 4.004415 3.500208 8 H 2.183586 1.087750 2.127610 3.500208 4.004415 9 H 3.443933 2.126738 1.088753 2.192448 3.542865 10 H 3.688681 3.208062 2.127877 1.111161 2.175633 11 H 3.208047 3.688657 3.312324 2.175633 1.111161 12 H 2.126738 3.443933 3.930621 3.542865 2.192448 13 H 3.706830 3.226966 2.132563 1.109607 2.177909 14 H 3.226980 3.706853 3.319066 2.177908 1.109607 15 C 3.509529 3.509552 4.168753 4.867865 4.867864 16 C 3.660866 3.381587 3.247211 3.438747 3.728424 17 C 3.381583 3.660886 3.790519 3.728413 3.438754 18 H 2.953208 2.953236 3.897475 4.808186 4.808180 19 H 4.255032 3.723670 3.197766 3.246960 3.875289 20 H 3.723678 4.255053 4.297394 3.875272 3.246967 21 H 4.567452 4.567474 5.211924 5.914828 5.914828 22 O 3.287641 3.771039 4.345413 4.617403 4.209391 23 O 3.771008 3.287646 3.499945 4.209392 4.617409 6 7 8 9 10 6 C 0.000000 7 H 2.127610 0.000000 8 H 3.390525 2.452110 0.000000 9 H 3.930621 4.302404 2.490635 0.000000 10 H 3.312344 4.749329 4.122666 2.510882 0.000000 11 H 2.127875 4.122653 4.749300 4.205269 2.267299 12 H 1.088753 2.490634 4.302404 5.019113 4.205293 13 H 3.319045 4.768346 4.142017 2.502919 1.767194 14 H 2.132565 4.142030 4.768373 4.205705 2.878052 15 C 4.168722 3.500715 3.500760 4.651174 5.935805 16 C 3.790501 4.270774 3.865313 3.642698 4.501525 17 C 3.247196 3.865299 4.270807 4.474591 4.828470 18 H 3.897439 2.737590 2.737646 4.414745 5.803748 19 H 4.297381 5.012538 4.244357 3.352147 4.185584 20 H 3.197763 4.244362 5.012571 5.078617 4.908588 21 H 5.211894 4.442343 4.442387 5.604422 6.987596 22 O 3.499922 3.359270 4.124066 5.064714 5.717768 23 O 4.345385 4.124015 3.359287 3.733259 5.234621 11 12 13 14 15 11 H 0.000000 12 H 2.510893 0.000000 13 H 2.878074 4.205681 0.000000 14 H 1.767194 2.502908 2.275955 0.000000 15 C 5.935797 4.651119 4.880490 4.880520 0.000000 16 C 4.828486 4.474561 3.020333 3.490667 2.289014 17 C 4.501538 3.642666 3.490619 3.020370 2.289014 18 H 5.803729 4.414686 5.053897 5.053918 1.098068 19 H 4.908613 5.078597 2.553248 3.622101 3.259339 20 H 4.185604 3.352129 3.622046 2.553277 3.259339 21 H 6.987590 5.604367 5.837963 5.837994 1.096950 22 O 5.234619 3.733210 4.618637 4.002532 1.458237 23 O 5.717770 5.064671 4.002508 4.618679 1.458237 16 17 18 19 20 16 C 0.000000 17 C 1.345397 0.000000 18 H 2.979856 2.979857 0.000000 19 H 1.067188 2.245114 3.879080 0.000000 20 H 2.245114 1.067188 3.879080 2.899999 0.000000 21 H 3.008025 3.008025 1.868455 3.915482 3.915482 22 O 2.260624 1.403713 2.083589 3.321233 2.064536 23 O 1.403713 2.260624 2.083589 2.064535 3.321233 21 22 23 21 H 0.000000 22 O 2.082136 0.000000 23 O 2.082136 2.333892 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663426 0.8439704 0.8111847 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7860215951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553161978040E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538893 -0.000000543 0.000276981 2 6 0.000538904 0.000000552 0.000276990 3 6 0.000529889 -0.000000783 0.000268434 4 6 0.000427562 -0.000000499 0.000193738 5 6 0.000427621 0.000000503 0.000193781 6 6 0.000529891 0.000000792 0.000268436 7 1 0.000049122 -0.000000343 0.000025896 8 1 0.000049126 0.000000344 0.000025898 9 1 0.000048378 0.000000237 0.000025383 10 1 0.000035007 -0.000000310 0.000005662 11 1 0.000035016 0.000000305 0.000005677 12 1 0.000048378 -0.000000236 0.000025382 13 1 0.000026066 0.000000922 0.000020726 14 1 0.000026083 -0.000000914 0.000020725 15 6 -0.000274905 -0.000000004 -0.000048973 16 6 -0.000729382 -0.000000021 -0.000413581 17 6 -0.000729377 0.000000010 -0.000413580 18 1 0.000005479 0.000000000 -0.000031061 19 1 -0.000072797 0.000001134 -0.000042723 20 1 -0.000072795 -0.000001135 -0.000042723 21 1 -0.000011769 -0.000000001 0.000031689 22 8 -0.000712187 -0.000007751 -0.000336376 23 8 -0.000712202 0.000007740 -0.000336381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729382 RMS 0.000259288 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005609964 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.02460 # 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 0.792705 0.730929 1.515030 2 6 0 0.792736 -0.731002 1.514998 3 6 0 1.472051 -1.421005 0.586908 4 6 0 2.287944 -0.771513 -0.491065 5 6 0 2.287933 0.771591 -0.491015 6 6 0 1.471998 1.421002 0.586976 7 1 0 0.212630 1.225910 2.290724 8 1 0 0.212688 -1.226041 2.290675 9 1 0 1.471003 -2.509573 0.566476 10 1 0 3.334555 -1.133734 -0.401539 11 1 0 3.334535 1.133822 -0.401431 12 1 0 1.470904 2.509570 0.566590 13 1 0 1.931296 -1.137757 -1.475946 14 1 0 1.931312 1.137893 -1.475885 15 6 0 -2.455341 -0.000024 0.355777 16 6 0 -1.067758 -0.672684 -1.335853 17 6 0 -1.067770 0.672718 -1.335830 18 1 0 -2.073985 -0.000038 1.385551 19 1 0 -0.591658 -1.449914 -1.890971 20 1 0 -0.591683 1.449975 -1.890921 21 1 0 -3.545465 -0.000031 0.233906 22 8 0 -1.917045 1.166925 -0.333422 23 8 0 -1.917025 -1.166939 -0.333462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461932 0.000000 3 C 2.440029 1.341239 0.000000 4 C 2.918474 2.502314 1.499849 0.000000 5 C 2.502314 2.918473 2.575861 1.543104 0.000000 6 C 1.341239 2.440029 2.842007 2.575861 1.499849 7 H 1.087747 2.183524 3.390470 4.004369 3.500194 8 H 2.183524 1.087747 2.127634 3.500194 4.004369 9 H 3.443937 2.126747 1.088760 2.192404 3.542837 10 H 3.689337 3.208762 2.128021 1.111131 2.175704 11 H 3.208746 3.689311 3.312522 2.175704 1.111132 12 H 2.126747 3.443937 3.930628 3.542837 2.192405 13 H 3.705984 3.226068 2.132254 1.109651 2.177817 14 H 3.226083 3.706009 3.318734 2.177817 1.109651 15 C 3.525331 3.525354 4.182944 4.879661 4.879661 16 C 3.682253 3.404730 3.272251 3.461816 3.749713 17 C 3.404725 3.682272 3.811993 3.749700 3.461824 18 H 2.961248 2.961276 3.902736 4.810747 4.810742 19 H 4.274737 3.746198 3.224844 3.272931 3.897051 20 H 3.746205 4.274758 4.317541 3.897032 3.272939 21 H 4.582062 4.582084 5.226781 5.928695 5.928696 22 O 3.309020 3.789683 4.362380 4.632961 4.226460 23 O 3.789652 3.309025 3.521004 4.226460 4.632968 6 7 8 9 10 6 C 0.000000 7 H 2.127634 0.000000 8 H 3.390470 2.451951 0.000000 9 H 3.930628 4.302368 2.490718 0.000000 10 H 3.312545 4.750012 4.123420 2.510540 0.000000 11 H 2.128019 4.123406 4.749981 4.205226 2.267556 12 H 1.088760 2.490718 4.302368 5.019143 4.205251 13 H 3.318712 4.767446 4.141117 2.503046 1.767344 14 H 2.132255 4.141130 4.767475 4.205606 2.878124 15 C 4.182913 3.516391 3.516437 4.664591 5.948253 16 C 3.811975 4.289069 3.885544 3.665832 4.523922 17 C 3.272236 3.885530 4.289102 4.493452 4.849395 18 H 3.902701 2.747890 2.747946 4.419908 5.807862 19 H 4.317529 5.029263 4.264183 3.378830 4.211119 20 H 3.224839 4.264186 5.029296 5.096223 4.930431 21 H 5.226751 4.456087 4.456132 5.619017 7.001696 22 O 3.520980 3.380110 4.141007 5.079894 5.733844 23 O 4.362353 4.140955 3.380129 3.753836 5.252126 11 12 13 14 15 11 H 0.000000 12 H 2.510552 0.000000 13 H 2.878148 4.205581 0.000000 14 H 1.767344 2.503034 2.275649 0.000000 15 C 5.948246 4.664537 4.887968 4.888001 0.000000 16 C 4.849412 4.493422 3.038132 3.506026 2.288988 17 C 4.523937 3.665800 3.505973 3.038172 2.288988 18 H 5.807843 4.419849 5.052212 5.052237 1.098120 19 H 4.930458 5.096203 2.575847 3.637914 3.259351 20 H 4.211142 3.378811 3.637854 2.575879 3.259351 21 H 7.001691 5.618962 5.849181 5.849216 1.096915 22 O 5.252125 3.753787 4.628893 4.014463 1.458261 23 O 5.733848 5.079850 4.014436 4.628939 1.458261 16 17 18 19 20 16 C 0.000000 17 C 1.345403 0.000000 18 H 2.978419 2.978419 0.000000 19 H 1.067199 2.245091 3.877502 0.000000 20 H 2.245090 1.067199 3.877502 2.899889 0.000000 21 H 3.009258 3.009258 1.868566 3.916916 3.916916 22 O 2.260601 1.403684 2.083579 3.321212 2.064583 23 O 1.403684 2.260601 2.083579 2.064583 3.321212 21 22 23 21 H 0.000000 22 O 2.082162 0.000000 23 O 2.082162 2.333864 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632558 0.8363573 0.8047964 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2660575452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554675439599E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478501 -0.000000418 0.000245743 2 6 0.000478519 0.000000427 0.000245756 3 6 0.000466066 -0.000000637 0.000234621 4 6 0.000376653 -0.000000534 0.000169475 5 6 0.000376720 0.000000539 0.000169522 6 6 0.000466062 0.000000645 0.000234619 7 1 0.000043681 -0.000000287 0.000022958 8 1 0.000043685 0.000000288 0.000022961 9 1 0.000042269 0.000000219 0.000021990 10 1 0.000030720 -0.000000217 0.000005102 11 1 0.000030730 0.000000211 0.000005120 12 1 0.000042267 -0.000000218 0.000021988 13 1 0.000023403 0.000000786 0.000018201 14 1 0.000023421 -0.000000778 0.000018200 15 6 -0.000252174 -0.000000004 -0.000052738 16 6 -0.000642677 -0.000000074 -0.000361249 17 6 -0.000642669 0.000000063 -0.000361245 18 1 0.000001838 0.000000000 -0.000027684 19 1 -0.000064352 0.000001114 -0.000037090 20 1 -0.000064350 -0.000001115 -0.000037089 21 1 -0.000010791 0.000000000 0.000025173 22 8 -0.000623753 -0.000006891 -0.000292163 23 8 -0.000623769 0.000006882 -0.000292167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642677 RMS 0.000228180 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005649236 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.28248 # 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 0.802642 0.730924 1.520094 2 6 0 0.802674 -0.730997 1.520063 3 6 0 1.481666 -1.421000 0.591760 4 6 0 2.295742 -0.771508 -0.487550 5 6 0 2.295732 0.771587 -0.487499 6 6 0 1.481613 1.420997 0.591828 7 1 0 0.223437 1.225831 2.296480 8 1 0 0.223496 -1.225962 2.296432 9 1 0 1.481373 -2.509585 0.571861 10 1 0 3.342465 -1.133854 -0.400216 11 1 0 3.342448 1.133940 -0.400103 12 1 0 1.481273 2.509583 0.571975 13 1 0 1.936793 -1.137614 -1.471694 14 1 0 1.936814 1.137752 -1.471632 15 6 0 -2.460702 -0.000024 0.354640 16 6 0 -1.080987 -0.672687 -1.343377 17 6 0 -1.080998 0.672721 -1.343354 18 1 0 -2.072703 -0.000038 1.381980 19 1 0 -0.607069 -1.449863 -1.900458 20 1 0 -0.607093 1.449924 -1.900408 21 1 0 -3.551541 -0.000031 0.239629 22 8 0 -1.926686 1.166912 -0.337951 23 8 0 -1.926667 -1.166927 -0.337991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461921 0.000000 3 C 2.440011 1.341224 0.000000 4 C 2.918439 2.502280 1.499824 0.000000 5 C 2.502279 2.918439 2.575838 1.543095 0.000000 6 C 1.341224 2.440011 2.841997 2.575838 1.499823 7 H 1.087744 2.183464 3.390417 4.004328 3.500184 8 H 2.183464 1.087744 2.127660 3.500184 4.004327 9 H 3.443940 2.126757 1.088767 2.192364 3.542811 10 H 3.689944 3.209409 2.128155 1.111104 2.175769 11 H 3.209391 3.689916 3.312706 2.175770 1.111104 12 H 2.126757 3.443940 3.930633 3.542811 2.192364 13 H 3.705203 3.225240 2.131969 1.109692 2.177734 14 H 3.225256 3.705230 3.318427 2.177733 1.109692 15 C 3.541466 3.541490 4.197340 4.891649 4.891651 16 C 3.703735 3.427953 3.297259 3.484896 3.771032 17 C 3.427948 3.703755 3.833482 3.771017 3.484906 18 H 2.970016 2.970044 3.908596 4.813899 4.813895 19 H 4.294565 3.768833 3.251891 3.298906 3.918870 20 H 3.768839 4.294586 4.337743 3.918848 3.298915 21 H 4.597042 4.597065 5.241786 5.942615 5.942618 22 O 3.330413 3.808370 4.379329 4.648522 4.243520 23 O 3.808339 3.330420 3.541994 4.243519 4.648531 6 7 8 9 10 6 C 0.000000 7 H 2.127660 0.000000 8 H 3.390417 2.451793 0.000000 9 H 3.930633 4.302331 2.490801 0.000000 10 H 3.312731 4.750645 4.124120 2.510225 0.000000 11 H 2.128153 4.124104 4.750611 4.205186 2.267795 12 H 1.088767 2.490801 4.302331 5.019168 4.205214 13 H 3.318403 4.766613 4.140286 2.503163 1.767482 14 H 2.131971 4.140300 4.766645 4.205515 2.878191 15 C 4.197309 3.532430 3.532478 4.678145 5.960883 16 C 3.833464 4.307488 3.905893 3.688905 4.546334 17 C 3.297244 3.905877 4.307522 4.512302 4.870344 18 H 3.908560 2.758863 2.758921 4.425560 5.812556 19 H 4.337731 5.046124 4.284140 3.405431 4.236674 20 H 3.251886 4.284141 5.046158 5.113855 4.952321 21 H 5.241755 4.470328 4.470375 5.633690 7.015858 22 O 3.541970 3.400989 4.158017 5.095023 5.749901 23 O 4.379301 4.157965 3.401010 3.774294 5.269603 11 12 13 14 15 11 H 0.000000 12 H 2.510239 0.000000 13 H 2.878217 4.205488 0.000000 14 H 1.767482 2.503151 2.275367 0.000000 15 C 5.960877 4.678090 4.895668 4.895707 0.000000 16 C 4.870364 4.512271 3.056078 3.521542 2.288964 17 C 4.546352 3.688872 3.521484 3.056124 2.288964 18 H 5.812537 4.425500 5.051098 5.051128 1.098167 19 H 4.952351 5.113835 2.598570 3.653900 3.259365 20 H 4.236700 3.405411 3.653834 2.598607 3.259365 21 H 7.015855 5.633634 5.860420 5.860460 1.096885 22 O 5.269604 3.774244 4.639255 4.026502 1.458285 23 O 5.749905 5.094979 4.026470 4.639307 1.458285 16 17 18 19 20 16 C 0.000000 17 C 1.345409 0.000000 18 H 2.977168 2.977168 0.000000 19 H 1.067211 2.245070 3.876142 0.000000 20 H 2.245070 1.067211 3.876142 2.899787 0.000000 21 H 3.010317 3.010317 1.868670 3.918150 3.918150 22 O 2.260579 1.403656 2.083568 3.321194 2.064629 23 O 1.403655 2.260579 2.083568 2.064629 3.321194 21 22 23 21 H 0.000000 22 O 2.082188 0.000000 23 O 2.082188 2.333839 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602476 0.8288157 0.7984338 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7487367228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556004793147E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422268 -0.000000309 0.000216582 2 6 0.000422292 0.000000317 0.000216600 3 6 0.000408049 -0.000000521 0.000204170 4 6 0.000330511 -0.000000555 0.000147833 5 6 0.000330587 0.000000558 0.000147888 6 6 0.000408037 0.000000529 0.000204163 7 1 0.000038577 -0.000000239 0.000020189 8 1 0.000038584 0.000000240 0.000020193 9 1 0.000036771 0.000000202 0.000018974 10 1 0.000026844 -0.000000136 0.000004604 11 1 0.000026857 0.000000130 0.000004624 12 1 0.000036767 -0.000000201 0.000018971 13 1 0.000020950 0.000000671 0.000015938 14 1 0.000020971 -0.000000660 0.000015936 15 6 -0.000228718 -0.000000003 -0.000053618 16 6 -0.000563945 -0.000000097 -0.000314314 17 6 -0.000563938 0.000000086 -0.000314311 18 1 -0.000000774 0.000000000 -0.000024600 19 1 -0.000056695 0.000001101 -0.000032034 20 1 -0.000056693 -0.000001102 -0.000032034 21 1 -0.000009681 0.000000000 0.000019948 22 8 -0.000543800 -0.000006163 -0.000252847 23 8 -0.000543820 0.000006154 -0.000252855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563945 RMS 0.000199891 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005746987 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.54037 # 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 0.812640 0.730919 1.525181 2 6 0 0.812673 -0.730991 1.525150 3 6 0 1.491270 -1.420995 0.596579 4 6 0 2.303556 -0.771504 -0.484048 5 6 0 2.303548 0.771583 -0.483996 6 6 0 1.491217 1.420992 0.596646 7 1 0 0.234312 1.225754 2.302262 8 1 0 0.234373 -1.225885 2.302215 9 1 0 1.491672 -2.509595 0.577168 10 1 0 3.350387 -1.133966 -0.398846 11 1 0 3.350372 1.134050 -0.398727 12 1 0 1.491571 2.509592 0.577281 13 1 0 1.942381 -1.137483 -1.467469 14 1 0 1.942409 1.137624 -1.467406 15 6 0 -2.466241 -0.000024 0.353351 16 6 0 -1.094227 -0.672691 -1.350862 17 6 0 -1.094238 0.672725 -1.350839 18 1 0 -2.071990 -0.000038 1.378353 19 1 0 -0.622505 -1.449816 -1.909899 20 1 0 -0.622528 1.449876 -1.909848 21 1 0 -3.557718 -0.000031 0.244819 22 8 0 -1.936286 1.166901 -0.342418 23 8 0 -1.936267 -1.166916 -0.342458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461910 0.000000 3 C 2.439995 1.341210 0.000000 4 C 2.918408 2.502249 1.499801 0.000000 5 C 2.502249 2.918408 2.575817 1.543087 0.000000 6 C 1.341210 2.439995 2.841987 2.575817 1.499800 7 H 1.087741 2.183405 3.390366 4.004290 3.500177 8 H 2.183405 1.087741 2.127687 3.500178 4.004289 9 H 3.443943 2.126768 1.088773 2.192326 3.542787 10 H 3.690506 3.210007 2.128279 1.111077 2.175831 11 H 3.209988 3.690474 3.312876 2.175831 1.111078 12 H 2.126768 3.443943 3.930635 3.542787 2.192326 13 H 3.704483 3.224476 2.131707 1.109731 2.177658 14 H 3.224494 3.704513 3.318146 2.177657 1.109731 15 C 3.557883 3.557907 4.211914 4.903814 4.903817 16 C 3.725304 3.451248 3.322241 3.508000 3.792395 17 C 3.451241 3.725324 3.854991 3.792378 3.508011 18 H 2.979421 2.979449 3.914986 4.817582 4.817580 19 H 4.314513 3.791570 3.278919 3.324905 3.940761 20 H 3.791575 4.314534 4.358007 3.940737 3.324916 21 H 4.612336 4.612360 5.256915 5.956589 5.956593 22 O 3.351806 3.827085 4.396256 4.664091 4.260577 23 O 3.827054 3.351814 3.562914 4.260575 4.664102 6 7 8 9 10 6 C 0.000000 7 H 2.127687 0.000000 8 H 3.390366 2.451639 0.000000 9 H 3.930635 4.302294 2.490883 0.000000 10 H 3.312904 4.751230 4.124770 2.509936 0.000000 11 H 2.128277 4.124752 4.751193 4.205150 2.268016 12 H 1.088773 2.490883 4.302294 5.019187 4.205180 13 H 3.318119 4.765843 4.139520 2.503271 1.767611 14 H 2.131709 4.139536 4.765879 4.205431 2.878253 15 C 4.211883 3.548770 3.548820 4.691814 5.973675 16 C 3.854973 4.326017 3.926344 3.711925 4.568775 17 C 3.322226 3.926326 4.326053 4.531147 4.891331 18 H 3.914950 2.770415 2.770475 4.431643 5.817766 19 H 4.357996 5.063112 4.304218 3.431964 4.262266 20 H 3.278913 4.304216 5.063147 5.131520 4.974277 21 H 5.256884 4.484987 4.485036 5.648425 7.030080 22 O 3.562890 3.421884 4.175078 5.110104 5.765943 23 O 4.396229 4.175024 3.421908 3.794636 5.287058 11 12 13 14 15 11 H 0.000000 12 H 2.509951 0.000000 13 H 2.878283 4.205400 0.000000 14 H 1.767611 2.503257 2.275107 0.000000 15 C 5.973671 4.691758 4.903586 4.903631 0.000000 16 C 4.891354 4.531116 3.074186 3.537228 2.288941 17 C 4.568797 3.711891 3.537161 3.074239 2.288941 18 H 5.817747 4.431583 5.050511 5.050547 1.098209 19 H 4.974310 5.131500 2.621438 3.670072 3.259380 20 H 4.262297 3.431942 3.669999 2.621481 3.259380 21 H 7.030078 5.648367 5.871696 5.871744 1.096859 22 O 5.287061 3.794584 4.649730 4.038655 1.458308 23 O 5.765949 5.110059 4.038617 4.649790 1.458308 16 17 18 19 20 16 C 0.000000 17 C 1.345415 0.000000 18 H 2.976088 2.976088 0.000000 19 H 1.067224 2.245052 3.874979 0.000000 20 H 2.245051 1.067224 3.874979 2.899692 0.000000 21 H 3.011222 3.011222 1.868766 3.919204 3.919204 22 O 2.260558 1.403627 2.083559 3.321178 2.064673 23 O 1.403627 2.260558 2.083558 2.064673 3.321178 21 22 23 21 H 0.000000 22 O 2.082215 0.000000 23 O 2.082215 2.333817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573162 0.8213479 0.7921004 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2342586012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557166870294E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370134 -0.000000212 0.000189482 2 6 0.000370166 0.000000220 0.000189506 3 6 0.000355343 -0.000000427 0.000176751 4 6 0.000288815 -0.000000559 0.000128562 5 6 0.000288901 0.000000562 0.000128627 6 6 0.000355323 0.000000434 0.000176738 7 1 0.000033831 -0.000000191 0.000017616 8 1 0.000033839 0.000000192 0.000017621 9 1 0.000031839 0.000000186 0.000016299 10 1 0.000023350 -0.000000075 0.000004179 11 1 0.000023365 0.000000067 0.000004203 12 1 0.000031833 -0.000000184 0.000016295 13 1 0.000018708 0.000000574 0.000013902 14 1 0.000018733 -0.000000563 0.000013899 15 6 -0.000205030 -0.000000003 -0.000052275 16 6 -0.000492659 -0.000000127 -0.000272232 17 6 -0.000492651 0.000000116 -0.000272229 18 1 -0.000002553 0.000000000 -0.000021831 19 1 -0.000049766 0.000001094 -0.000027508 20 1 -0.000049764 -0.000001095 -0.000027508 21 1 -0.000008439 0.000000000 0.000015803 22 8 -0.000471648 -0.000005574 -0.000217946 23 8 -0.000471668 0.000005565 -0.000217954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492659 RMS 0.000174212 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005930155 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.79826 # 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 0.822682 0.730914 1.530279 2 6 0 0.822716 -0.730986 1.530248 3 6 0 1.500862 -1.420990 0.601365 4 6 0 2.311395 -0.771501 -0.480549 5 6 0 2.311391 0.771579 -0.480495 6 6 0 1.500808 1.420987 0.601432 7 1 0 0.245230 1.225679 2.308051 8 1 0 0.245295 -1.225810 2.308007 9 1 0 1.501900 -2.509603 0.582399 10 1 0 3.358329 -1.134071 -0.397412 11 1 0 3.358318 1.134151 -0.397283 12 1 0 1.501797 2.509600 0.582511 13 1 0 1.948078 -1.137361 -1.463267 14 1 0 1.948116 1.137506 -1.463203 15 6 0 -2.471928 -0.000024 0.351937 16 6 0 -1.107486 -0.672694 -1.358316 17 6 0 -1.107497 0.672728 -1.358293 18 1 0 -2.071762 -0.000038 1.374685 19 1 0 -0.637980 -1.449772 -1.919306 20 1 0 -0.638002 1.449832 -1.919255 21 1 0 -3.563977 -0.000031 0.249557 22 8 0 -1.945846 1.166892 -0.346826 23 8 0 -1.945827 -1.166907 -0.346866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461901 0.000000 3 C 2.439979 1.341198 0.000000 4 C 2.918381 2.502222 1.499780 0.000000 5 C 2.502222 2.918381 2.575798 1.543080 0.000000 6 C 1.341198 2.439979 2.841977 2.575798 1.499780 7 H 1.087737 2.183348 3.390316 4.004255 3.500173 8 H 2.183347 1.087738 2.127715 3.500173 4.004255 9 H 3.443946 2.126778 1.088778 2.192291 3.542763 10 H 3.691025 3.210559 2.128394 1.111053 2.175887 11 H 3.210536 3.690988 3.313033 2.175888 1.111053 12 H 2.126778 3.443946 3.930636 3.542763 2.192291 13 H 3.703820 3.223773 2.131467 1.109769 2.177588 14 H 3.223795 3.703855 3.317888 2.177588 1.109768 15 C 3.574523 3.574549 4.226632 4.916136 4.916142 16 C 3.746952 3.474606 3.347205 3.531146 3.813819 17 C 3.474597 3.746973 3.876526 3.813798 3.531160 18 H 2.989366 2.989395 3.921832 4.821734 4.821733 19 H 4.334577 3.814408 3.305942 3.350953 3.962747 20 H 3.814410 4.334598 4.378343 3.962719 3.350966 21 H 4.627884 4.627909 5.272143 5.970613 5.970620 22 O 3.373180 3.845814 4.413161 4.679674 4.277639 23 O 3.845782 3.373190 3.583764 4.277634 4.679688 6 7 8 9 10 6 C 0.000000 7 H 2.127715 0.000000 8 H 3.390316 2.451489 0.000000 9 H 3.930636 4.302258 2.490964 0.000000 10 H 3.313064 4.751771 4.125371 2.509670 0.000000 11 H 2.128391 4.125352 4.751728 4.205116 2.268221 12 H 1.088778 2.490964 4.302258 5.019203 4.205151 13 H 3.317857 4.765133 4.138816 2.503372 1.767729 14 H 2.131470 4.138835 4.765174 4.205353 2.878311 15 C 4.226600 3.565344 3.565398 4.705572 5.986609 16 C 3.876508 4.344642 3.946883 3.734904 4.591265 17 C 3.347188 3.946860 4.344680 4.549996 4.912374 18 H 3.921797 2.782447 2.782509 4.438095 5.823422 19 H 4.378332 5.080221 4.324408 3.458447 4.287927 20 H 3.305934 4.324403 5.080258 5.149231 4.996321 21 H 5.272111 4.499981 4.500034 5.663201 7.044355 22 O 3.583738 3.442767 4.192166 5.125136 5.781977 23 O 4.413134 4.192110 3.442795 3.814864 5.304498 11 12 13 14 15 11 H 0.000000 12 H 2.509687 0.000000 13 H 2.878344 4.205318 0.000000 14 H 1.767729 2.503355 2.274867 0.000000 15 C 5.986606 4.705515 4.911716 4.911771 0.000000 16 C 4.912401 4.549963 3.092475 3.553102 2.288920 17 C 4.591291 3.734867 3.553024 3.092539 2.288920 18 H 5.823403 4.438034 5.050405 5.050449 1.098247 19 H 4.996359 5.149210 2.644479 3.686452 3.259398 20 H 4.287963 3.458421 3.686368 2.644530 3.259398 21 H 7.044355 5.663142 5.883030 5.883087 1.096838 22 O 5.304505 3.814810 4.660329 4.050938 1.458329 23 O 5.781986 5.125091 4.050891 4.660399 1.458329 16 17 18 19 20 16 C 0.000000 17 C 1.345422 0.000000 18 H 2.975162 2.975162 0.000000 19 H 1.067237 2.245036 3.873994 0.000000 20 H 2.245036 1.067237 3.873994 2.899605 0.000000 21 H 3.011989 3.011990 1.868855 3.920099 3.920099 22 O 2.260539 1.403600 2.083550 3.321165 2.064713 23 O 1.403600 2.260539 2.083550 2.064713 3.321164 21 22 23 21 H 0.000000 22 O 2.082242 0.000000 23 O 2.082242 2.333799 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544604 0.8139561 0.7857995 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7228071471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558177264748E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.48D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322026 -0.000000125 0.000164441 2 6 0.000322069 0.000000133 0.000164472 3 6 0.000307568 -0.000000351 0.000152097 4 6 0.000251229 -0.000000549 0.000111433 5 6 0.000251331 0.000000550 0.000111509 6 6 0.000307538 0.000000358 0.000152079 7 1 0.000029428 -0.000000148 0.000015230 8 1 0.000029439 0.000000149 0.000015236 9 1 0.000027408 0.000000169 0.000013922 10 1 0.000020215 -0.000000028 0.000003818 11 1 0.000020233 0.000000018 0.000003847 12 1 0.000027401 -0.000000168 0.000013917 13 1 0.000016665 0.000000491 0.000012069 14 1 0.000016695 -0.000000477 0.000012064 15 6 -0.000181552 -0.000000003 -0.000049312 16 6 -0.000428280 -0.000000150 -0.000234591 17 6 -0.000428268 0.000000138 -0.000234585 18 1 -0.000003673 0.000000000 -0.000019372 19 1 -0.000043521 0.000001096 -0.000023462 20 1 -0.000043519 -0.000001097 -0.000023461 21 1 -0.000007099 0.000000000 0.000012542 22 8 -0.000406654 -0.000005113 -0.000186940 23 8 -0.000406679 0.000005104 -0.000186951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428280 RMS 0.000150957 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006222538 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.05615 # 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 0.832749 0.730910 1.535374 2 6 0 0.832784 -0.730982 1.535345 3 6 0 1.510438 -1.420985 0.606117 4 6 0 2.319271 -0.771498 -0.477045 5 6 0 2.319269 0.771576 -0.476988 6 6 0 1.510383 1.420982 0.606182 7 1 0 0.256165 1.225607 2.313828 8 1 0 0.256234 -1.225737 2.313788 9 1 0 1.512059 -2.509609 0.587555 10 1 0 3.366301 -1.134168 -0.395892 11 1 0 3.366295 1.134243 -0.395751 12 1 0 1.511952 2.509607 0.587664 13 1 0 1.953904 -1.137249 -1.459083 14 1 0 1.953956 1.137399 -1.459019 15 6 0 -2.477729 -0.000024 0.350424 16 6 0 -1.120774 -0.672698 -1.365749 17 6 0 -1.120784 0.672731 -1.365726 18 1 0 -2.071935 -0.000039 1.370988 19 1 0 -0.653510 -1.449732 -1.928694 20 1 0 -0.653531 1.449792 -1.928643 21 1 0 -3.570296 -0.000031 0.253923 22 8 0 -1.955363 1.166884 -0.351178 23 8 0 -1.955345 -1.166899 -0.351219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461892 0.000000 3 C 2.439965 1.341187 0.000000 4 C 2.918357 2.502199 1.499761 0.000000 5 C 2.502198 2.918356 2.575781 1.543074 0.000000 6 C 1.341187 2.439965 2.841966 2.575781 1.499761 7 H 1.087734 2.183292 3.390269 4.004224 3.500171 8 H 2.183292 1.087734 2.127743 3.500172 4.004223 9 H 3.443949 2.126789 1.088783 2.192258 3.542741 10 H 3.691502 3.211066 2.128500 1.111030 2.175940 11 H 3.211039 3.691459 3.313175 2.175940 1.111030 12 H 2.126789 3.443949 3.930635 3.542741 2.192258 13 H 3.703212 3.223129 2.131248 1.109804 2.177525 14 H 3.223155 3.703253 3.317652 2.177524 1.109804 15 C 3.591329 3.591356 4.241461 4.928599 4.928608 16 C 3.768671 3.498018 3.372160 3.554358 3.835326 17 C 3.498008 3.768693 3.898094 3.835300 3.554377 18 H 2.999750 2.999781 3.929060 4.826289 4.826291 19 H 4.354760 3.837348 3.332981 3.377086 3.984856 20 H 3.837347 4.354781 4.398764 3.984823 3.377103 21 H 4.643619 4.643646 5.287439 5.984686 5.984696 22 O 3.394514 3.864535 4.430040 4.695280 4.294715 23 O 3.864502 3.394526 3.604539 4.294707 4.695299 6 7 8 9 10 6 C 0.000000 7 H 2.127743 0.000000 8 H 3.390269 2.451343 0.000000 9 H 3.930635 4.302223 2.491044 0.000000 10 H 3.313212 4.752270 4.125926 2.509426 0.000000 11 H 2.128497 4.125903 4.752219 4.205085 2.268411 12 H 1.088783 2.491044 4.302223 5.019215 4.205126 13 H 3.317616 4.764479 4.138172 2.503464 1.767837 14 H 2.131251 4.138194 4.764529 4.205283 2.878362 15 C 4.241428 3.582081 3.582140 4.719392 5.999663 16 C 3.898076 4.363348 3.967492 3.757851 4.613829 17 C 3.372142 3.967465 4.363390 4.568857 4.933497 18 H 3.929024 2.794853 2.794920 4.444853 5.829453 19 H 4.398753 5.097444 4.344704 3.484901 4.313692 20 H 3.332970 4.344694 5.097484 5.167000 5.018488 21 H 5.287406 4.515219 4.515277 5.677995 7.058676 22 O 3.604511 3.463605 4.209256 5.140119 5.798012 23 O 4.430012 4.209196 3.463640 3.834978 5.321933 11 12 13 14 15 11 H 0.000000 12 H 2.509446 0.000000 13 H 2.878402 4.205241 0.000000 14 H 1.767837 2.503444 2.274647 0.000000 15 C 5.999663 4.719331 4.920058 4.920127 0.000000 16 C 4.933530 4.568822 3.110975 3.569190 2.288901 17 C 4.613862 3.757811 3.569096 3.111053 2.288901 18 H 5.829435 4.444790 5.050736 5.050792 1.098281 19 H 5.018533 5.166977 2.667731 3.703069 3.259418 20 H 4.313737 3.484871 3.702970 2.667794 3.259419 21 H 7.058679 5.677932 5.894442 5.894512 1.096820 22 O 5.321945 3.834919 4.671065 4.063368 1.458350 23 O 5.798024 5.140072 4.063308 4.671150 1.458350 16 17 18 19 20 16 C 0.000000 17 C 1.345429 0.000000 18 H 2.974376 2.974376 0.000000 19 H 1.067251 2.245023 3.873170 0.000000 20 H 2.245023 1.067251 3.873170 2.899525 0.000000 21 H 3.012636 3.012636 1.868936 3.920853 3.920854 22 O 2.260521 1.403572 2.083543 3.321153 2.064751 23 O 1.403572 2.260521 2.083543 2.064751 3.321153 21 22 23 21 H 0.000000 22 O 2.082269 0.000000 23 O 2.082269 2.333782 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516793 0.8066421 0.7795342 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2145544257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559050437307E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.39D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277817 -0.000000060 0.000141410 2 6 0.000277873 0.000000068 0.000141451 3 6 0.000264394 -0.000000293 0.000129994 4 6 0.000217429 -0.000000525 0.000096227 5 6 0.000217556 0.000000524 0.000096321 6 6 0.000264348 0.000000302 0.000129968 7 1 0.000025363 -0.000000108 0.000013029 8 1 0.000025378 0.000000110 0.000013038 9 1 0.000023436 0.000000152 0.000011814 10 1 0.000017413 0.000000008 0.000003508 11 1 0.000017437 -0.000000019 0.000003544 12 1 0.000023426 -0.000000150 0.000011807 13 1 0.000014805 0.000000419 0.000010417 14 1 0.000014841 -0.000000401 0.000010409 15 6 -0.000158658 -0.000000003 -0.000045229 16 6 -0.000370327 -0.000000168 -0.000200994 17 6 -0.000370315 0.000000156 -0.000200988 18 1 -0.000004287 -0.000000001 -0.000017211 19 1 -0.000037917 0.000001109 -0.000019850 20 1 -0.000037914 -0.000001109 -0.000019849 21 1 -0.000005688 0.000000001 0.000009995 22 8 -0.000348192 -0.000004767 -0.000159399 23 8 -0.000348219 0.000004757 -0.000159411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370327 RMS 0.000129948 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006658511 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.31404 # 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 0.842821 0.730906 1.540452 2 6 0 0.842858 -0.730978 1.540425 3 6 0 1.519995 -1.420979 0.610832 4 6 0 2.327194 -0.771495 -0.473525 5 6 0 2.327199 0.771574 -0.473464 6 6 0 1.519938 1.420977 0.610896 7 1 0 0.267082 1.225537 2.319569 8 1 0 0.267158 -1.225667 2.319534 9 1 0 1.522147 -2.509613 0.592638 10 1 0 3.374314 -1.134259 -0.394264 11 1 0 3.374315 1.134327 -0.394103 12 1 0 1.522035 2.509612 0.592743 13 1 0 1.959883 -1.137144 -1.454913 14 1 0 1.959956 1.137302 -1.454847 15 6 0 -2.483610 -0.000024 0.348842 16 6 0 -1.134104 -0.672702 -1.373172 17 6 0 -1.134114 0.672734 -1.373149 18 1 0 -2.072421 -0.000039 1.367277 19 1 0 -0.669120 -1.449696 -1.938084 20 1 0 -0.669140 1.449756 -1.938032 21 1 0 -3.576648 -0.000031 0.258000 22 8 0 -1.964836 1.166876 -0.355473 23 8 0 -1.964818 -1.166892 -0.355514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461884 0.000000 3 C 2.439953 1.341178 0.000000 4 C 2.918335 2.502177 1.499744 0.000000 5 C 2.502177 2.918335 2.575765 1.543069 0.000000 6 C 1.341179 2.439953 2.841956 2.575765 1.499744 7 H 1.087731 2.183239 3.390224 4.004195 3.500171 8 H 2.183239 1.087731 2.127771 3.500171 4.004194 9 H 3.443951 2.126800 1.088788 2.192227 3.542721 10 H 3.691941 3.211530 2.128597 1.111009 2.175988 11 H 3.211498 3.691888 3.313305 2.175989 1.111009 12 H 2.126800 3.443951 3.930633 3.542721 2.192227 13 H 3.702655 3.222541 2.131049 1.109837 2.177468 14 H 3.222572 3.702706 3.317439 2.177467 1.109837 15 C 3.608232 3.608262 4.256361 4.941184 4.941198 16 C 3.790455 3.521480 3.397122 3.577668 3.856945 17 C 3.521466 3.790479 3.919708 3.856912 3.577693 18 H 3.010466 3.010499 3.936589 4.831181 4.831187 19 H 4.375066 3.860396 3.360063 3.403349 4.007129 20 H 3.860391 4.375088 4.419292 4.007088 3.403371 21 H 4.659469 4.659498 5.302768 5.998803 5.998818 22 O 3.415778 3.883223 4.446885 4.710917 4.311815 23 O 3.883190 3.415794 3.625232 4.311802 4.710942 6 7 8 9 10 6 C 0.000000 7 H 2.127771 0.000000 8 H 3.390224 2.451203 0.000000 9 H 3.930633 4.302188 2.491121 0.000000 10 H 3.313350 4.752727 4.126435 2.509202 0.000000 11 H 2.128593 4.126407 4.752665 4.205055 2.268586 12 H 1.088788 2.491121 4.302189 5.019225 4.205106 13 H 3.317394 4.763880 4.137584 2.503548 1.767937 14 H 2.131052 4.137611 4.763941 4.205218 2.878408 15 C 4.256326 3.598899 3.598965 4.733241 6.012817 16 C 3.919688 4.382119 3.988155 3.780784 4.636500 17 C 3.397100 3.988120 4.382167 4.587742 4.954731 18 H 3.936552 2.807520 2.807595 4.451848 5.835787 19 H 4.419280 5.114778 4.365102 3.511357 4.339613 20 H 3.360048 4.365083 5.114822 5.184846 5.040820 21 H 5.302733 4.530600 4.530667 5.692776 7.073033 22 O 3.625201 3.484358 4.226313 5.155050 5.814056 23 O 4.446857 4.226247 3.484401 3.854974 5.339373 11 12 13 14 15 11 H 0.000000 12 H 2.509226 0.000000 13 H 2.878457 4.205167 0.000000 14 H 1.767937 2.503525 2.274445 0.000000 15 C 6.012821 4.733176 4.928611 4.928700 0.000000 16 C 4.954773 4.587702 3.129719 3.585525 2.288885 17 C 4.636543 3.780737 3.585409 3.129819 2.288885 18 H 5.835768 4.451782 5.051460 5.051534 1.098311 19 H 5.040875 5.184820 2.691245 3.719962 3.259441 20 H 4.339671 3.511319 3.719840 2.691327 3.259441 21 H 7.073040 5.692707 5.905952 5.906044 1.096806 22 O 5.339390 3.854908 4.681954 4.075965 1.458370 23 O 5.814073 5.154999 4.075886 4.682061 1.458370 16 17 18 19 20 16 C 0.000000 17 C 1.345436 0.000000 18 H 2.973715 2.973715 0.000000 19 H 1.067265 2.245013 3.872489 0.000000 20 H 2.245013 1.067265 3.872489 2.899452 0.000000 21 H 3.013176 3.013176 1.869008 3.921484 3.921484 22 O 2.260503 1.403545 2.083539 3.321143 2.064786 23 O 1.403545 2.260503 2.083539 2.064786 3.321143 21 22 23 21 H 0.000000 22 O 2.082297 0.000000 23 O 2.082297 2.333768 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489717 0.7994075 0.7733075 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7096714916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559799809225E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237366 -0.000000008 0.000120337 2 6 0.000237444 0.000000017 0.000120394 3 6 0.000225504 -0.000000253 0.000110240 4 6 0.000187109 -0.000000487 0.000082745 5 6 0.000187271 0.000000483 0.000082865 6 6 0.000225439 0.000000262 0.000110202 7 1 0.000021625 -0.000000073 0.000011013 8 1 0.000021644 0.000000075 0.000011024 9 1 0.000019889 0.000000135 0.000009951 10 1 0.000014918 0.000000031 0.000003239 11 1 0.000014950 -0.000000045 0.000003287 12 1 0.000019873 -0.000000132 0.000009941 13 1 0.000013110 0.000000356 0.000008928 14 1 0.000013156 -0.000000333 0.000008917 15 6 -0.000136626 -0.000000004 -0.000040428 16 6 -0.000318348 -0.000000184 -0.000171079 17 6 -0.000318335 0.000000170 -0.000171072 18 1 -0.000004519 -0.000000001 -0.000015335 19 1 -0.000032911 0.000001135 -0.000016628 20 1 -0.000032908 -0.000001135 -0.000016627 21 1 -0.000004230 0.000000000 0.000008020 22 8 -0.000295692 -0.000004527 -0.000134959 23 8 -0.000295726 0.000004518 -0.000134974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318348 RMS 0.000111026 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007285104 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.57193 # 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 0.852870 0.730903 1.545495 2 6 0 0.852912 -0.730974 1.545471 3 6 0 1.529529 -1.420974 0.615510 4 6 0 2.335182 -0.771492 -0.469977 5 6 0 2.335195 0.771572 -0.469909 6 6 0 1.529469 1.420972 0.615572 7 1 0 0.277941 1.225470 2.325245 8 1 0 0.278028 -1.225599 2.325218 9 1 0 1.532165 -2.509617 0.597648 10 1 0 3.382383 -1.134346 -0.392498 11 1 0 3.382396 1.134402 -0.392307 12 1 0 1.532043 2.509616 0.597745 13 1 0 1.966045 -1.137045 -1.450751 14 1 0 1.966151 1.137215 -1.450683 15 6 0 -2.489530 -0.000024 0.347222 16 6 0 -1.147494 -0.672706 -1.380602 17 6 0 -1.147503 0.672738 -1.380578 18 1 0 -2.073125 -0.000040 1.363565 19 1 0 -0.684843 -1.449664 -1.947503 20 1 0 -0.684861 1.449723 -1.947449 21 1 0 -3.582999 -0.000030 0.261878 22 8 0 -1.974259 1.166870 -0.359709 23 8 0 -1.974242 -1.166886 -0.359751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461876 0.000000 3 C 2.439941 1.341171 0.000000 4 C 2.918316 2.502158 1.499728 0.000000 5 C 2.502158 2.918315 2.575750 1.543064 0.000000 6 C 1.341171 2.439941 2.841947 2.575751 1.499728 7 H 1.087727 2.183188 3.390182 4.004168 3.500172 8 H 2.183188 1.087727 2.127798 3.500172 4.004168 9 H 3.443955 2.126811 1.088792 2.192199 3.542701 10 H 3.692344 3.211955 2.128686 1.110989 2.176032 11 H 3.211913 3.692275 3.313421 2.176034 1.110989 12 H 2.126811 3.443955 3.930631 3.542701 2.192199 13 H 3.702145 3.222003 2.130868 1.109868 2.177416 14 H 3.222044 3.702211 3.317246 2.177414 1.109868 15 C 3.625155 3.625190 4.271289 4.953869 4.953891 16 C 3.812298 3.544986 3.422108 3.601115 3.878714 17 C 3.544966 3.812326 3.941383 3.878671 3.601149 18 H 3.021394 3.021431 3.944332 4.836340 4.836351 19 H 4.395505 3.883564 3.387226 3.429803 4.029615 20 H 3.883552 4.395529 4.439953 4.029563 3.429832 21 H 4.675347 4.675382 5.318090 6.012955 6.012978 22 O 3.436936 3.901848 4.463689 4.726594 4.328949 23 O 3.901811 3.436960 3.645835 4.328929 4.726627 6 7 8 9 10 6 C 0.000000 7 H 2.127798 0.000000 8 H 3.390182 2.451070 0.000000 9 H 3.930631 4.302156 2.491196 0.000000 10 H 3.313479 4.753148 4.126902 2.508997 0.000000 11 H 2.128681 4.126866 4.753067 4.205025 2.268747 12 H 1.088792 2.491196 4.302156 5.019233 4.205091 13 H 3.317188 4.763330 4.137050 2.503626 1.768027 14 H 2.130872 4.137085 4.763410 4.205162 2.878447 15 C 4.271252 3.615702 3.615782 4.747083 6.026046 16 C 3.941361 4.400936 4.008853 3.803720 4.659319 17 C 3.422082 4.008806 4.400993 4.606667 4.976115 18 H 3.944293 2.820322 2.820407 4.459004 5.842343 19 H 4.439941 5.132218 4.385597 3.537854 4.365752 20 H 3.387205 4.385566 5.132269 5.202796 5.063374 21 H 5.318051 4.546008 4.546088 5.707509 7.087413 22 O 3.645798 3.504970 4.243294 5.169922 5.830119 23 O 4.463660 4.243218 3.505029 3.874846 5.356824 11 12 13 14 15 11 H 0.000000 12 H 2.509028 0.000000 13 H 2.878510 4.205095 0.000000 14 H 1.768027 2.503595 2.274260 0.000000 15 C 6.026055 4.747010 4.937375 4.937496 0.000000 16 C 4.976170 4.606620 3.148755 3.602153 2.288872 17 C 4.659378 3.803663 3.602002 3.148888 2.288872 18 H 5.842324 4.458933 5.052529 5.052631 1.098337 19 H 5.063444 5.202765 2.715088 3.737183 3.259465 20 H 4.365830 3.537803 3.737028 2.715198 3.259465 21 H 7.087427 5.707432 5.917583 5.917706 1.096794 22 O 5.356852 3.874769 4.693015 4.088756 1.458389 23 O 5.830143 5.169865 4.088648 4.693156 1.458389 16 17 18 19 20 16 C 0.000000 17 C 1.345443 0.000000 18 H 2.973167 2.973167 0.000000 19 H 1.067280 2.245005 3.871938 0.000000 20 H 2.245005 1.067280 3.871938 2.899387 0.000000 21 H 3.013622 3.013622 1.869073 3.922003 3.922004 22 O 2.260487 1.403519 2.083537 3.321135 2.064818 23 O 1.403519 2.260487 2.083537 2.064817 3.321135 21 22 23 21 H 0.000000 22 O 2.082324 0.000000 23 O 2.082324 2.333757 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463369 0.7922544 0.7671225 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2083453142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560437844447E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.22D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200528 0.000000024 0.000101160 2 6 0.000200636 -0.000000014 0.000101241 3 6 0.000190601 -0.000000231 0.000092655 4 6 0.000159973 -0.000000438 0.000070808 5 6 0.000160192 0.000000428 0.000070969 6 6 0.000190506 0.000000241 0.000092601 7 1 0.000018201 -0.000000041 0.000009179 8 1 0.000018227 0.000000044 0.000009194 9 1 0.000016730 0.000000117 0.000008311 10 1 0.000012706 0.000000042 0.000003002 11 1 0.000012751 -0.000000061 0.000003065 12 1 0.000016708 -0.000000113 0.000008296 13 1 0.000011565 0.000000301 0.000007586 14 1 0.000011627 -0.000000269 0.000007570 15 6 -0.000115661 -0.000000004 -0.000035236 16 6 -0.000271923 -0.000000199 -0.000144508 17 6 -0.000271902 0.000000184 -0.000144495 18 1 -0.000004473 -0.000000001 -0.000013739 19 1 -0.000028468 0.000001180 -0.000013752 20 1 -0.000028465 -0.000001179 -0.000013751 21 1 -0.000002738 0.000000001 0.000006505 22 8 -0.000248641 -0.000004396 -0.000113321 23 8 -0.000248681 0.000004385 -0.000113340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271923 RMS 0.000094039 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008178962 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.82983 # 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 0.862868 0.730900 1.550482 2 6 0 0.862916 -0.730970 1.550463 3 6 0 1.539036 -1.420969 0.620149 4 6 0 2.343252 -0.771490 -0.466385 5 6 0 2.343280 0.771570 -0.466306 6 6 0 1.538970 1.420968 0.620206 7 1 0 0.288692 1.225407 2.330820 8 1 0 0.288798 -1.225535 2.330807 9 1 0 1.542112 -2.509620 0.602585 10 1 0 3.390525 -1.134429 -0.390560 11 1 0 3.390557 1.134466 -0.390319 12 1 0 1.541974 2.509619 0.602671 13 1 0 1.972425 -1.136950 -1.446588 14 1 0 1.972584 1.137140 -1.446517 15 6 0 -2.495439 -0.000024 0.345602 16 6 0 -1.160969 -0.672709 -1.388058 17 6 0 -1.160977 0.672741 -1.388033 18 1 0 -2.073935 -0.000040 1.359865 19 1 0 -0.700723 -1.449635 -1.956986 20 1 0 -0.700738 1.449693 -1.956931 21 1 0 -3.589307 -0.000030 0.265656 22 8 0 -1.983622 1.166865 -0.363881 23 8 0 -1.983608 -1.166882 -0.363924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461870 0.000000 3 C 2.439931 1.341164 0.000000 4 C 2.918298 2.502141 1.499714 0.000000 5 C 2.502141 2.918298 2.575737 1.543060 0.000000 6 C 1.341164 2.439931 2.841937 2.575737 1.499714 7 H 1.087724 2.183140 3.390142 4.004144 3.500173 8 H 2.183140 1.087724 2.127825 3.500174 4.004144 9 H 3.443958 2.126822 1.088796 2.192172 3.542683 10 H 3.692715 3.212344 2.128767 1.110970 2.176073 11 H 3.212287 3.692621 3.313521 2.176075 1.110971 12 H 2.126822 3.443958 3.930628 3.542683 2.192172 13 H 3.701677 3.221513 2.130703 1.109898 2.177368 14 H 3.221569 3.701768 3.317076 2.177366 1.109897 15 C 3.642006 3.642049 4.286193 4.966630 4.966664 16 C 3.834195 3.568531 3.447147 3.624749 3.900684 17 C 3.568502 3.834229 3.963141 3.900623 3.624799 18 H 3.032395 3.032438 3.952187 4.841680 4.841701 19 H 4.416093 3.906872 3.414523 3.456524 4.052386 20 H 3.906849 4.416120 4.460788 4.052315 3.456567 21 H 4.691150 4.691193 5.333351 6.027129 6.027165 22 O 3.457941 3.920367 4.480438 4.742317 4.346128 23 O 3.920325 3.457976 3.666330 4.346096 4.742366 6 7 8 9 10 6 C 0.000000 7 H 2.127825 0.000000 8 H 3.390142 2.450942 0.000000 9 H 3.930628 4.302125 2.491268 0.000000 10 H 3.313602 4.753536 4.127329 2.508808 0.000000 11 H 2.128760 4.127279 4.753424 4.204993 2.268895 12 H 1.088796 2.491268 4.302125 5.019238 4.205084 13 H 3.316996 4.762825 4.136564 2.503698 1.768109 14 H 2.130710 4.136612 4.762934 4.205114 2.878477 15 C 4.286149 3.632376 3.632477 4.760874 6.039319 16 C 3.963115 4.419776 4.029566 3.826689 4.682338 17 C 3.447112 4.029497 4.419850 4.625653 4.997698 18 H 3.952144 2.833104 2.833209 4.466235 5.849030 19 H 4.460774 5.149764 4.406193 3.564446 4.392192 20 H 3.414491 4.406141 5.149827 5.220886 5.086220 21 H 5.333306 4.561301 4.561404 5.722151 7.101798 22 O 3.666285 3.525372 4.260143 5.184727 5.846206 23 O 4.480405 4.260051 3.525456 3.894583 5.374296 11 12 13 14 15 11 H 0.000000 12 H 2.508851 0.000000 13 H 2.878564 4.205022 0.000000 14 H 1.768109 2.503656 2.274090 0.000000 15 C 6.039337 4.760787 4.946347 4.946520 0.000000 16 C 4.997775 4.625594 3.168139 3.619134 2.288862 17 C 4.682423 3.826613 3.618925 3.168326 2.288862 18 H 5.849010 4.466154 5.053887 5.054035 1.098361 19 H 5.086314 5.220845 2.739343 3.754804 3.259492 20 H 4.392303 3.564373 3.754593 2.739499 3.259492 21 H 7.101822 5.722058 5.929353 5.929529 1.096786 22 O 5.374341 3.894488 4.704267 4.101774 1.458408 23 O 5.846242 5.184659 4.101616 4.704463 1.458408 16 17 18 19 20 16 C 0.000000 17 C 1.345450 0.000000 18 H 2.972722 2.972721 0.000000 19 H 1.067295 2.244999 3.871503 0.000000 20 H 2.244999 1.067295 3.871503 2.899328 0.000000 21 H 3.013983 3.013983 1.869129 3.922424 3.922425 22 O 2.260472 1.403493 2.083537 3.321128 2.064847 23 O 1.403493 2.260472 2.083537 2.064846 3.321128 21 22 23 21 H 0.000000 22 O 2.082351 0.000000 23 O 2.082351 2.333747 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437740 0.7851854 0.7609830 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7108053635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560976126235E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167147 0.000000044 0.000083824 2 6 0.000167302 -0.000000031 0.000083939 3 6 0.000159408 -0.000000227 0.000077074 4 6 0.000135742 -0.000000378 0.000060250 5 6 0.000136052 0.000000362 0.000060480 6 6 0.000159264 0.000000239 0.000076990 7 1 0.000015081 -0.000000012 0.000007524 8 1 0.000015119 0.000000016 0.000007545 9 1 0.000013927 0.000000099 0.000006873 10 1 0.000010753 0.000000044 0.000002785 11 1 0.000010818 -0.000000070 0.000002877 12 1 0.000013896 -0.000000094 0.000006853 13 1 0.000010153 0.000000252 0.000006379 14 1 0.000010242 -0.000000207 0.000006351 15 6 -0.000095889 -0.000000005 -0.000029904 16 6 -0.000230658 -0.000000219 -0.000120964 17 6 -0.000230631 0.000000201 -0.000120945 18 1 -0.000004232 -0.000000002 -0.000012426 19 1 -0.000024557 0.000001249 -0.000011177 20 1 -0.000024552 -0.000001248 -0.000011177 21 1 -0.000001204 0.000000001 0.000005357 22 8 -0.000206565 -0.000004378 -0.000094239 23 8 -0.000206619 0.000004364 -0.000094267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230658 RMS 0.000078853 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009470606 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.08772 # 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 0.872772 0.730897 1.555386 2 6 0 0.872833 -0.730967 1.555377 3 6 0 1.548509 -1.420964 0.624746 4 6 0 2.351426 -0.771488 -0.462731 5 6 0 2.351479 0.771568 -0.462634 6 6 0 1.548432 1.420963 0.624795 7 1 0 0.299268 1.225348 2.336249 8 1 0 0.299409 -1.225475 2.336261 9 1 0 1.551986 -2.509621 0.607453 10 1 0 3.398757 -1.134515 -0.388412 11 1 0 3.398823 1.134517 -0.388082 12 1 0 1.551818 2.509621 0.607516 13 1 0 1.979061 -1.136854 -1.442417 14 1 0 1.979315 1.137080 -1.442341 15 6 0 -2.501273 -0.000025 0.344024 16 6 0 -1.174562 -0.672714 -1.395569 17 6 0 -1.174568 0.672744 -1.395543 18 1 0 -2.074716 -0.000042 1.356195 19 1 0 -0.716822 -1.449610 -1.966584 20 1 0 -0.716831 1.449666 -1.966525 21 1 0 -3.595514 -0.000028 0.269455 22 8 0 -1.992910 1.166861 -0.367981 23 8 0 -1.992899 -1.166878 -0.368025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461864 0.000000 3 C 2.439922 1.341159 0.000000 4 C 2.918283 2.502126 1.499701 0.000000 5 C 2.502126 2.918282 2.575724 1.543056 0.000000 6 C 1.341159 2.439922 2.841928 2.575724 1.499700 7 H 1.087720 2.183095 3.390105 4.004122 3.500176 8 H 2.183095 1.087720 2.127851 3.500176 4.004121 9 H 3.443961 2.126833 1.088800 2.192146 3.542666 10 H 3.693063 3.212702 2.128841 1.110953 2.176110 11 H 3.212617 3.692923 3.313603 2.176113 1.110954 12 H 2.126833 3.443961 3.930624 3.542665 2.192146 13 H 3.701242 3.221064 2.130554 1.109925 2.177326 14 H 3.221147 3.701379 3.316931 2.177323 1.109924 15 C 3.658664 3.658722 4.301001 4.979427 4.979483 16 C 3.856142 3.592116 3.472271 3.648634 3.922918 17 C 3.592069 3.856187 3.985013 3.922827 3.648711 18 H 3.043293 3.043349 3.960025 4.847097 4.847136 19 H 4.436856 3.930350 3.442025 3.483614 4.075533 20 H 3.930308 4.436889 4.481849 4.075429 3.483680 21 H 4.706745 4.706803 5.348483 6.041303 6.041361 22 O 3.478727 3.938723 4.497110 4.758091 4.363363 23 O 3.938671 3.478781 3.686696 4.363308 4.758166 6 7 8 9 10 6 C 0.000000 7 H 2.127851 0.000000 8 H 3.390105 2.450823 0.000000 9 H 3.930625 4.302096 2.491337 0.000000 10 H 3.313724 4.753899 4.127721 2.508631 0.000000 11 H 2.128830 4.127646 4.753732 4.204954 2.269032 12 H 1.088800 2.491336 4.302096 5.019242 4.205090 13 H 3.316812 4.762354 4.136121 2.503767 1.768183 14 H 2.130564 4.136192 4.762518 4.205080 2.878494 15 C 4.300947 3.648771 3.648911 4.774555 6.052594 16 C 3.984978 4.438612 4.050270 3.849726 4.705622 17 C 3.472221 4.050164 4.438716 4.644732 5.019542 18 H 3.959975 2.845679 2.845818 4.473429 5.855732 19 H 4.481831 5.167418 4.426898 3.591208 4.419039 20 H 3.441973 4.426809 5.167503 5.239164 5.109452 21 H 5.348426 4.576299 4.576443 5.736641 7.116157 22 O 3.686634 3.545470 4.276789 5.199450 5.862323 23 O 4.497070 4.276666 3.545599 3.914169 5.391792 11 12 13 14 15 11 H 0.000000 12 H 2.508695 0.000000 13 H 2.878624 4.204943 0.000000 14 H 1.768183 2.503705 2.273934 0.000000 15 C 6.052627 4.774442 4.955517 4.955782 0.000000 16 C 5.019657 4.644648 3.187939 3.636548 2.288855 17 C 4.705753 3.849616 3.636236 3.188224 2.288855 18 H 5.855711 4.473330 5.055460 5.055692 1.098381 19 H 5.109590 5.239106 2.764118 3.772923 3.259520 20 H 4.419209 3.591095 3.772612 2.764359 3.259521 21 H 7.116200 5.736520 5.941276 5.941547 1.096779 22 O 5.391868 3.914039 4.715726 4.115059 1.458426 23 O 5.862379 5.199361 4.114813 4.716022 1.458426 16 17 18 19 20 16 C 0.000000 17 C 1.345457 0.000000 18 H 2.972368 2.972368 0.000000 19 H 1.067311 2.244995 3.871173 0.000000 20 H 2.244995 1.067311 3.871172 2.899276 0.000000 21 H 3.014269 3.014270 1.869179 3.922758 3.922759 22 O 2.260457 1.403467 2.083540 3.321123 2.064873 23 O 1.403467 2.260457 2.083539 2.064873 3.321123 21 22 23 21 H 0.000000 22 O 2.082377 0.000000 23 O 2.082377 2.333740 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412814 0.7782045 0.7548941 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2173682900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561425429710E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137064 0.000000045 0.000068257 2 6 0.000137310 -0.000000028 0.000068440 3 6 0.000131658 -0.000000242 0.000063344 4 6 0.000114136 -0.000000313 0.000050921 5 6 0.000114615 0.000000281 0.000051276 6 6 0.000131431 0.000000258 0.000063216 7 1 0.000012250 0.000000014 0.000006043 8 1 0.000012310 -0.000000007 0.000006075 9 1 0.000011454 0.000000082 0.000005624 10 1 0.000009031 0.000000034 0.000002577 11 1 0.000009134 -0.000000074 0.000002718 12 1 0.000011405 -0.000000074 0.000005590 13 1 0.000008857 0.000000214 0.000005291 14 1 0.000008994 -0.000000143 0.000005249 15 6 -0.000077368 -0.000000008 -0.000024640 16 6 -0.000194202 -0.000000243 -0.000100150 17 6 -0.000194169 0.000000221 -0.000100128 18 1 -0.000003871 -0.000000003 -0.000011419 19 1 -0.000021154 0.000001354 -0.000008858 20 1 -0.000021146 -0.000001351 -0.000008857 21 1 0.000000398 0.000000001 0.000004504 22 8 -0.000169029 -0.000004494 -0.000077515 23 8 -0.000169108 0.000004475 -0.000077558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194202 RMS 0.000065342 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011389423 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.34561 # 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 0.882528 0.730896 1.560172 2 6 0 0.882615 -0.730963 1.560182 3 6 0 1.557938 -1.420959 0.629302 4 6 0 2.359723 -0.771486 -0.458995 5 6 0 2.359827 0.771567 -0.458861 6 6 0 1.557839 1.420960 0.629333 7 1 0 0.309581 1.225294 2.341472 8 1 0 0.309789 -1.225418 2.341534 9 1 0 1.561786 -2.509622 0.612256 10 1 0 3.407098 -1.134612 -0.386015 11 1 0 3.407229 1.134545 -0.385509 12 1 0 1.561560 2.509623 0.612274 13 1 0 1.985987 -1.136748 -1.438228 14 1 0 1.986431 1.137043 -1.438141 15 6 0 -2.506945 -0.000025 0.342548 16 6 0 -1.188317 -0.672718 -1.403173 17 6 0 -1.188319 0.672746 -1.403144 18 1 0 -2.075288 -0.000045 1.352575 19 1 0 -0.733225 -1.449588 -1.976365 20 1 0 -0.733224 1.449642 -1.976300 21 1 0 -3.601540 -0.000027 0.273430 22 8 0 -2.002098 1.166858 -0.371995 23 8 0 -2.002092 -1.166876 -0.372043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439913 1.341154 0.000000 4 C 2.918269 2.502113 1.499688 0.000000 5 C 2.502112 2.918268 2.575712 1.543053 0.000000 6 C 1.341154 2.439913 2.841918 2.575712 1.499688 7 H 1.087716 2.183053 3.390070 4.004101 3.500178 8 H 2.183053 1.087716 2.127875 3.500179 4.004101 9 H 3.443965 2.126844 1.088804 2.192122 3.542649 10 H 3.693402 3.213040 2.128909 1.110936 2.176143 11 H 3.212900 3.693171 3.313656 2.176148 1.110938 12 H 2.126844 3.443965 3.930620 3.542649 2.192123 13 H 3.700827 3.220645 2.130418 1.109951 2.177287 14 H 3.220783 3.701054 3.316821 2.177282 1.109949 15 C 3.674967 3.675054 4.315617 4.992202 4.992302 16 C 3.878137 3.615747 3.497532 3.672848 3.945505 17 C 3.615665 3.878205 4.007039 3.945355 3.672979 18 H 3.053858 3.053937 3.967676 4.852446 4.852518 19 H 4.457832 3.954052 3.469834 3.511205 4.099185 20 H 3.953971 4.457878 4.503213 4.099018 3.511320 21 H 4.721951 4.722038 5.363386 6.055432 6.055535 22 O 3.499200 3.956843 4.513673 4.773911 4.380661 23 O 3.956770 3.499293 3.706894 4.380562 4.774038 6 7 8 9 10 6 C 0.000000 7 H 2.127875 0.000000 8 H 3.390070 2.450712 0.000000 9 H 3.930621 4.302070 2.491401 0.000000 10 H 3.313855 4.754256 4.128086 2.508460 0.000000 11 H 2.128892 4.127964 4.753980 4.204896 2.269157 12 H 1.088803 2.491401 4.302070 5.019245 4.205121 13 H 3.316623 4.761902 4.135711 2.503840 1.768251 14 H 2.130434 4.135830 4.762173 4.205070 2.878486 15 C 4.315543 3.664686 3.664904 4.788046 6.065805 16 C 4.006986 4.457411 4.070949 3.872884 4.729248 17 C 3.497452 4.070769 4.457574 4.663945 5.041721 18 H 3.967612 2.857792 2.858001 4.480441 5.862294 19 H 4.503185 5.185186 4.447739 3.618246 4.446424 20 H 3.469743 4.447576 5.185317 5.257705 5.133190 21 H 5.363306 4.590760 4.590984 5.750896 7.130438 22 O 3.706801 3.565134 4.293139 5.214069 5.878465 23 O 4.513619 4.292956 3.565350 3.933578 5.409304 11 12 13 14 15 11 H 0.000000 12 H 2.508566 0.000000 13 H 2.878700 4.204844 0.000000 14 H 1.768250 2.503736 2.273791 0.000000 15 C 6.065869 4.787882 4.964850 4.965300 0.000000 16 C 5.041912 4.663812 3.208233 3.654515 2.288850 17 C 4.729471 3.872707 3.654000 3.208712 2.288851 18 H 5.862271 4.480306 5.057136 5.057531 1.098400 19 H 5.133412 5.257608 2.789547 3.791685 3.259551 20 H 4.446713 3.618053 3.791179 2.789956 3.259551 21 H 7.130519 5.750718 5.953349 5.953807 1.096775 22 O 5.409440 3.933378 4.727396 4.128670 1.458444 23 O 5.878560 5.213937 4.128248 4.727888 1.458444 16 17 18 19 20 16 C 0.000000 17 C 1.345464 0.000000 18 H 2.972095 2.972095 0.000000 19 H 1.067326 2.244993 3.870936 0.000000 20 H 2.244993 1.067326 3.870935 2.899230 0.000000 21 H 3.014491 3.014491 1.869224 3.923014 3.923016 22 O 2.260444 1.403442 2.083545 3.321119 2.064898 23 O 1.403443 2.260444 2.083545 2.064897 3.321119 21 22 23 21 H 0.000000 22 O 2.082404 0.000000 23 O 2.082404 2.333734 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388561 0.7713180 0.7488634 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7285189183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000361 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561795799439E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.40D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110115 0.000000035 0.000054400 2 6 0.000110533 -0.000000009 0.000054711 3 6 0.000107121 -0.000000269 0.000051354 4 6 0.000094863 -0.000000243 0.000042659 5 6 0.000095680 0.000000186 0.000043260 6 6 0.000106727 0.000000294 0.000051127 7 1 0.000009695 0.000000038 0.000004729 8 1 0.000009797 -0.000000027 0.000004784 9 1 0.000009288 0.000000066 0.000004545 10 1 0.000007509 0.000000011 0.000002357 11 1 0.000007685 -0.000000079 0.000002599 12 1 0.000009203 -0.000000052 0.000004489 13 1 0.000007650 0.000000190 0.000004323 14 1 0.000007884 -0.000000070 0.000004248 15 6 -0.000060091 -0.000000012 -0.000019621 16 6 -0.000162272 -0.000000281 -0.000081787 17 6 -0.000162223 0.000000249 -0.000081750 18 1 -0.000003458 -0.000000003 -0.000010770 19 1 -0.000018249 0.000001512 -0.000006735 20 1 -0.000018237 -0.000001505 -0.000006735 21 1 0.000002130 -0.000000001 0.000003885 22 8 -0.000135615 -0.000004791 -0.000063002 23 8 -0.000135737 0.000004761 -0.000063071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162272 RMS 0.000053395 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014361020 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.60350 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001295 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 0.636752 0.698310 1.451540 2 6 0 0.636790 -0.698384 1.451514 3 6 0 1.016058 -1.352770 0.274152 4 6 0 2.119606 -0.771354 -0.578353 5 6 0 2.119582 0.771429 -0.578307 6 6 0 1.015975 1.352758 0.274189 7 1 0 0.187004 1.251888 2.270539 8 1 0 0.187066 -1.252012 2.270493 9 1 0 0.872580 -2.429013 0.184730 10 1 0 3.090892 -1.137721 -0.183487 11 1 0 3.090838 1.137803 -0.183374 12 1 0 0.872481 2.429006 0.184833 13 1 0 2.060125 -1.156518 -1.613400 14 1 0 2.060134 1.156654 -1.613333 15 6 0 -2.365264 -0.000019 0.323563 16 6 0 -0.571915 -0.706693 -0.948502 17 6 0 -0.571909 0.706729 -0.948458 18 1 0 -2.199614 -0.000045 1.408876 19 1 0 -0.271953 -1.407559 -1.706421 20 1 0 -0.271990 1.407619 -1.706379 21 1 0 -3.410837 -0.000023 -0.009083 22 8 0 -1.711300 1.163839 -0.248636 23 8 0 -1.711279 -1.163849 -0.248684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396694 0.000000 3 C 2.395213 1.399374 0.000000 4 C 2.911912 2.514841 1.510836 0.000000 5 C 2.514837 2.911906 2.540998 1.542784 0.000000 6 C 1.399381 2.395215 2.705528 2.541000 1.510841 7 H 1.086040 2.162561 3.384840 3.993075 3.475863 8 H 2.162559 1.086041 2.163969 3.475870 3.993069 9 H 3.382392 2.157642 1.089441 2.210249 3.518532 10 H 3.473777 2.981419 2.135559 1.110649 2.178114 11 H 2.981381 3.473729 3.273682 2.178114 1.110649 12 H 2.157643 3.382395 3.785555 3.518534 2.210250 13 H 3.854897 3.410200 2.165973 1.105988 2.189048 14 H 3.410211 3.854913 3.309063 2.189049 1.105988 15 C 3.282087 3.282120 3.642213 4.639231 4.639218 16 C 3.032344 2.687213 2.105696 2.717623 3.092902 17 C 2.687178 3.032353 2.873665 3.092888 2.717595 18 H 2.921386 2.921418 3.668517 4.816602 4.816588 19 H 3.902967 3.361741 2.363185 2.719714 3.426379 20 H 3.361753 3.903001 3.633362 3.426382 2.719724 21 H 4.359366 4.359397 4.637624 5.612915 5.612904 22 O 2.936097 3.445564 3.747681 4.304594 3.865013 23 O 3.445526 2.936113 2.783418 3.865024 4.304584 6 7 8 9 10 6 C 0.000000 7 H 2.163974 0.000000 8 H 3.384841 2.503900 0.000000 9 H 3.785546 4.285983 2.491118 0.000000 10 H 3.273718 4.490550 3.803589 2.593053 0.000000 11 H 2.135562 3.803546 4.490499 4.216437 2.275524 12 H 1.089443 2.491116 4.285986 4.858019 4.216462 13 H 3.309034 4.939027 4.313015 2.502554 1.762806 14 H 2.165978 4.313021 4.939045 4.183338 2.893281 15 C 3.642145 3.445585 3.445636 4.050052 5.596526 16 C 2.873622 3.843725 3.351918 2.517373 3.766588 17 C 2.105611 3.351879 3.843743 3.633668 4.171725 18 H 3.668460 2.829442 2.829496 4.103267 5.640867 19 H 3.633308 4.806196 4.006338 2.435113 3.701468 20 H 2.363158 4.006346 4.806234 4.427875 4.484075 21 H 4.637556 4.439416 4.439465 4.928004 6.602822 22 O 2.783355 3.155560 3.973178 4.446666 5.325643 23 O 3.747615 3.973128 3.155589 2.909436 4.802684 11 12 13 14 15 11 H 0.000000 12 H 2.593047 0.000000 13 H 2.893312 4.183315 0.000000 14 H 1.762807 2.502558 2.313172 0.000000 15 C 5.596488 4.049988 4.967231 4.967253 0.000000 16 C 4.171732 3.633639 2.751739 3.292680 2.309467 17 C 3.766550 2.517310 3.292634 2.751752 2.309471 18 H 5.640819 4.103210 5.349482 5.349500 1.097882 19 H 4.484072 4.427844 2.347394 3.467345 3.237894 20 H 3.701480 2.435103 3.467304 2.347433 3.237887 21 H 6.602788 4.927940 5.817451 5.817477 1.097213 22 O 4.802652 2.909375 4.633604 4.010756 1.452463 23 O 5.325617 4.446612 4.010734 4.633633 1.452468 16 17 18 19 20 16 C 0.000000 17 C 1.413421 0.000000 18 H 2.950591 2.950590 0.000000 19 H 1.075004 2.265987 3.924545 0.000000 20 H 2.265976 1.075008 3.924547 2.815178 0.000000 21 H 3.072681 3.072692 1.864851 3.835976 3.835966 22 O 2.299326 1.413122 2.083368 3.287697 2.063022 23 O 1.413112 2.299328 2.083367 2.063020 3.287685 21 22 23 21 H 0.000000 22 O 2.073737 0.000000 23 O 2.073740 2.327688 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574829 1.0844345 0.9968038 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3011131662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= -0.012766 0.000000 -0.007454 Rot= 0.999999 0.000001 0.001650 0.000000 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736766753153E-02 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.73D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-08 NDo= 72 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 -0.001369280 -0.005098220 0.003340649 2 6 -0.001369980 0.005098541 0.003341616 3 6 -0.010141633 0.002751888 -0.011307687 4 6 0.000693386 -0.000108716 0.000137829 5 6 0.000692595 0.000109111 0.000138131 6 6 -0.010140713 -0.002752661 -0.011307117 7 1 0.000799505 0.000160765 0.000280671 8 1 0.000799493 -0.000160769 0.000280707 9 1 -0.000011204 0.000074855 0.000065860 10 1 -0.000087714 -0.000050162 0.000177453 11 1 -0.000088087 0.000050093 0.000177322 12 1 -0.000011944 -0.000075196 0.000065400 13 1 0.000226264 0.000029740 -0.000024576 14 1 0.000226153 -0.000029865 -0.000024363 15 6 0.000658442 -0.000000348 -0.000319430 16 6 0.010705394 -0.007299153 0.009121797 17 6 0.010704767 0.007300165 0.009121752 18 1 0.000007802 0.000000040 -0.000017702 19 1 -0.001154050 0.000728529 -0.000909535 20 1 -0.001154123 -0.000728692 -0.000909166 21 1 0.000063128 0.000000046 -0.000045315 22 8 -0.000023559 -0.000484064 -0.000692345 23 8 -0.000024642 0.000484076 -0.000691950 ------------------------------------------------------------------- Cartesian Forces: Max 0.011307687 RMS 0.003932152 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 = 0.000015657 at pt 45 Maximum DWI gradient std dev = 0.025661720 at pt 33 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 0.25788 # 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 0.635210 0.692443 1.455311 2 6 0 0.635247 -0.692516 1.455286 3 6 0 1.004108 -1.349465 0.261065 4 6 0 2.120474 -0.771484 -0.578170 5 6 0 2.120449 0.771559 -0.578124 6 6 0 1.004026 1.349452 0.261103 7 1 0 0.198090 1.254599 2.275084 8 1 0 0.198152 -1.254724 2.275038 9 1 0 0.872751 -2.428532 0.185829 10 1 0 3.089868 -1.138452 -0.181147 11 1 0 3.089813 1.138534 -0.181035 12 1 0 0.872645 2.428522 0.185928 13 1 0 2.063273 -1.156005 -1.613928 14 1 0 2.063280 1.156141 -1.613861 15 6 0 -2.364463 -0.000020 0.323182 16 6 0 -0.559465 -0.714855 -0.937660 17 6 0 -0.559459 0.714892 -0.937617 18 1 0 -2.199509 -0.000044 1.408634 19 1 0 -0.287406 -1.399809 -1.721997 20 1 0 -0.287443 1.399869 -1.721953 21 1 0 -3.410018 -0.000022 -0.009713 22 8 0 -1.711368 1.163426 -0.249237 23 8 0 -1.711347 -1.163435 -0.249285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384959 0.000000 3 C 2.394097 1.412021 0.000000 4 C 2.912754 2.519341 1.511506 0.000000 5 C 2.519336 2.912747 2.539527 1.543042 0.000000 6 C 1.412027 2.394098 2.698918 2.539528 1.511510 7 H 1.085873 2.157414 3.389261 3.992697 3.474131 8 H 2.157413 1.085874 2.171320 3.474139 3.992691 9 H 3.377646 2.163718 1.089633 2.210501 3.518658 10 H 3.472106 2.983611 2.142538 1.109963 2.178418 11 H 2.983572 3.472058 3.276547 2.178418 1.109963 12 H 2.163719 3.377649 3.781021 3.518659 2.210502 13 H 3.856988 3.416746 2.162142 1.106311 2.188987 14 H 3.416755 3.857003 3.303824 2.188987 1.106311 15 C 3.280130 3.280163 3.629343 4.639208 4.639194 16 C 3.022258 2.674701 2.069887 2.704536 3.085552 17 C 2.674667 3.022268 2.853621 3.085540 2.704507 18 H 2.918450 2.918482 3.660740 4.817132 4.817117 19 H 3.914591 3.383294 2.367083 2.738799 3.438176 20 H 3.383304 3.914624 3.627576 3.438179 2.738807 21 H 4.357714 4.357744 4.623724 5.612899 5.612886 22 O 2.938322 3.443330 3.734815 4.305239 3.865818 23 O 3.443292 2.938338 2.769253 3.865830 4.305229 6 7 8 9 10 6 C 0.000000 7 H 2.171324 0.000000 8 H 3.389262 2.509323 0.000000 9 H 3.781014 4.287844 2.489519 0.000000 10 H 3.276582 4.485772 3.795838 2.591251 0.000000 11 H 2.142540 3.795794 4.485720 4.215912 2.276987 12 H 1.089635 2.489516 4.287846 4.857054 4.215938 13 H 3.303796 4.941087 4.314219 2.505153 1.762687 14 H 2.162147 4.314223 4.941104 4.184032 2.893390 15 C 3.629276 3.456973 3.457024 4.049209 5.594649 16 C 2.853577 3.843744 3.344678 2.500032 3.750917 17 C 2.069803 3.344639 3.843763 3.632419 4.162298 18 H 3.660684 2.841364 2.841418 4.102632 5.639228 19 H 3.627523 4.822680 4.029033 2.458462 3.721358 20 H 2.367054 4.029038 4.822717 4.431967 4.497042 21 H 4.623657 4.451159 4.451208 4.927272 6.601055 22 O 2.769190 3.166471 3.983174 4.446247 5.324955 23 O 3.734749 3.983124 3.166501 2.909873 4.801763 11 12 13 14 15 11 H 0.000000 12 H 2.591248 0.000000 13 H 2.893420 4.184007 0.000000 14 H 1.762688 2.505156 2.312146 0.000000 15 C 5.594610 4.049139 4.969260 4.969281 0.000000 16 C 4.162303 3.632384 2.744213 3.291909 2.314893 17 C 3.750877 2.499961 3.291866 2.744225 2.314898 18 H 5.639179 4.102570 5.351957 5.351973 1.097914 19 H 4.497039 4.431932 2.365758 3.474234 3.233625 20 H 3.721368 2.458443 3.474194 2.365795 3.233617 21 H 6.601020 4.927200 5.819512 5.819536 1.097271 22 O 4.801729 2.909804 4.635737 4.013753 1.451828 23 O 5.324928 4.446188 4.013734 4.635764 1.451831 16 17 18 19 20 16 C 0.000000 17 C 1.429747 0.000000 18 H 2.950559 2.950558 0.000000 19 H 1.076272 2.271833 3.926364 0.000000 20 H 2.271821 1.076276 3.926364 2.799678 0.000000 21 H 3.081838 3.081849 1.864683 3.826490 3.826478 22 O 2.308408 1.414900 2.083383 3.281289 2.062125 23 O 1.414891 2.308410 2.083381 2.062125 3.281277 21 22 23 21 H 0.000000 22 O 2.072775 0.000000 23 O 2.072778 2.326861 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604796 1.0870549 0.9989949 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4161622055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= -0.000036 0.000000 -0.000187 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112021037736E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-08 NDo= 72 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 -0.002607657 -0.008977934 0.006242656 2 6 -0.002608203 0.008977686 0.006243090 3 6 -0.021201537 0.005908073 -0.022594315 4 6 0.001432145 -0.000198372 0.000264731 5 6 0.001431656 0.000198493 0.000264821 6 6 -0.021201840 -0.005908304 -0.022595220 7 1 0.001690687 0.000392441 0.000634268 8 1 0.001690694 -0.000392347 0.000634278 9 1 0.000002201 0.000134883 0.000149301 10 1 -0.000189025 -0.000129824 0.000380089 11 1 -0.000189103 0.000129854 0.000380055 12 1 0.000002083 -0.000134902 0.000149238 13 1 0.000491274 0.000086859 -0.000078936 14 1 0.000491170 -0.000086850 -0.000078923 15 6 0.001487886 -0.000000068 -0.000688888 16 6 0.021902325 -0.014012790 0.018818484 17 6 0.021902445 0.014012916 0.018819204 18 1 0.000018391 0.000000010 -0.000032417 19 1 -0.002284837 0.001352996 -0.001989283 20 1 -0.002284776 -0.001352961 -0.001989156 21 1 0.000130566 0.000000020 -0.000097178 22 8 -0.000053101 -0.000992286 -0.001417904 23 8 -0.000053446 0.000992407 -0.001417995 ------------------------------------------------------------------- Cartesian Forces: Max 0.022595220 RMS 0.007936291 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 = 0.000013090 at pt 13 Maximum DWI gradient std dev = 0.010874441 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.51571 # 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 0.633729 0.687417 1.458855 2 6 0 0.633766 -0.687491 1.458830 3 6 0 0.991796 -1.346056 0.248045 4 6 0 2.121273 -0.771587 -0.578013 5 6 0 2.121248 0.771662 -0.577967 6 6 0 0.991713 1.346043 0.248082 7 1 0 0.209829 1.257536 2.279708 8 1 0 0.209891 -1.257660 2.279663 9 1 0 0.872794 -2.427834 0.186794 10 1 0 3.088489 -1.139423 -0.178434 11 1 0 3.088433 1.139505 -0.178322 12 1 0 0.872688 2.427825 0.186893 13 1 0 2.066706 -1.155375 -1.614502 14 1 0 2.066713 1.155511 -1.614434 15 6 0 -2.363568 -0.000020 0.322783 16 6 0 -0.546837 -0.722818 -0.926734 17 6 0 -0.546832 0.722854 -0.926690 18 1 0 -2.199374 -0.000044 1.408408 19 1 0 -0.302593 -1.391199 -1.736345 20 1 0 -0.302629 1.391259 -1.736300 21 1 0 -3.409098 -0.000022 -0.010405 22 8 0 -1.711376 1.162987 -0.249847 23 8 0 -1.711356 -1.162996 -0.249895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374908 0.000000 3 C 2.393593 1.424042 0.000000 4 C 2.913815 2.523585 1.512648 0.000000 5 C 2.523580 2.913807 2.538245 1.543249 0.000000 6 C 1.424048 2.393596 2.692099 2.538247 1.512653 7 H 1.085599 2.153298 3.393792 3.992184 3.472161 8 H 2.153297 1.085600 2.178683 3.472169 3.992177 9 H 3.373438 2.168872 1.090026 2.210607 3.518561 10 H 3.470433 2.985053 2.149582 1.109267 2.178859 11 H 2.985014 3.470385 3.279587 2.178859 1.109267 12 H 2.168873 3.373441 3.776255 3.518562 2.210608 13 H 3.859382 3.423099 2.158905 1.106607 2.188801 14 H 3.423107 3.859397 3.298804 2.188801 1.106607 15 C 3.278265 3.278297 3.616057 4.639025 4.639011 16 C 3.012231 2.661952 2.033697 2.691245 3.077952 17 C 2.661918 3.012241 2.833331 3.077940 2.691216 18 H 2.915754 2.915786 3.652637 4.817587 4.817571 19 H 3.925130 3.403104 2.369658 2.756951 3.448886 20 H 3.403113 3.925162 3.620228 3.448888 2.756958 21 H 4.356116 4.356147 4.609389 5.612708 5.612695 22 O 2.940297 3.441444 3.721603 4.305748 3.866498 23 O 3.441407 2.940313 2.754720 3.866511 4.305738 6 7 8 9 10 6 C 0.000000 7 H 2.178688 0.000000 8 H 3.393794 2.515196 0.000000 9 H 3.776248 4.289728 2.487740 0.000000 10 H 3.279622 4.480464 3.787155 2.588957 0.000000 11 H 2.149584 3.787110 4.480412 4.215243 2.278928 12 H 1.090029 2.487737 4.289730 4.855659 4.215269 13 H 3.298776 4.943178 4.315407 2.507837 1.762551 14 H 2.158910 4.315411 4.943194 4.184522 2.893586 15 C 3.615989 3.468916 3.468967 4.048063 5.592350 16 C 2.833287 3.843907 3.337615 2.482414 3.734851 17 C 2.033612 3.337576 3.843926 3.630705 4.152532 18 H 3.652581 2.853934 2.853987 4.101795 5.637175 19 H 3.620176 4.838084 4.050776 2.480848 3.740309 20 H 2.369628 4.050780 4.838120 4.434567 4.508988 21 H 4.609322 4.463486 4.463535 4.926231 6.598871 22 O 2.754657 3.177833 3.993647 4.445513 5.323992 23 O 3.721537 3.993598 3.177863 2.910042 4.800434 11 12 13 14 15 11 H 0.000000 12 H 2.588953 0.000000 13 H 2.893616 4.184498 0.000000 14 H 1.762552 2.507839 2.310886 0.000000 15 C 5.592311 4.047993 4.971443 4.971463 0.000000 16 C 4.152537 3.630670 2.736922 3.291154 2.320397 17 C 3.734810 2.482343 3.291111 2.736932 2.320401 18 H 5.637126 4.101733 5.354644 5.354659 1.097971 19 H 4.508986 4.434531 2.384122 3.480546 3.228468 20 H 3.740318 2.480828 3.480507 2.384158 3.228460 21 H 6.598836 4.926160 5.821718 5.821741 1.097336 22 O 4.800400 2.909973 4.637994 4.016978 1.451153 23 O 5.323965 4.445453 4.016959 4.638021 1.451156 16 17 18 19 20 16 C 0.000000 17 C 1.445672 0.000000 18 H 2.950621 2.950620 0.000000 19 H 1.077896 2.276930 3.927157 0.000000 20 H 2.276918 1.077900 3.927156 2.782458 0.000000 21 H 3.091056 3.091067 1.864527 3.816361 3.816350 22 O 2.317452 1.417038 2.083409 3.273868 2.060636 23 O 1.417029 2.317455 2.083407 2.060636 3.273855 21 22 23 21 H 0.000000 22 O 2.071758 0.000000 23 O 2.071761 2.325983 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635049 1.0897735 1.0012165 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5424556335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= -0.000018 0.000000 -0.000153 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173270863157E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.68D-09 NDo= 72 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 -0.003405522 -0.010452265 0.007910192 2 6 -0.003406015 0.010451945 0.007910790 3 6 -0.030325710 0.008576141 -0.030994128 4 6 0.001778553 -0.000214555 0.000293210 5 6 0.001778029 0.000214709 0.000293268 6 6 -0.030326136 -0.008576142 -0.030995422 7 1 0.002461486 0.000604830 0.000906884 8 1 0.002461503 -0.000604698 0.000906905 9 1 -0.000031405 0.000206606 0.000163822 10 1 -0.000339801 -0.000227295 0.000612985 11 1 -0.000339908 0.000227314 0.000612966 12 1 -0.000031330 -0.000206631 0.000163882 13 1 0.000748268 0.000140898 -0.000124977 14 1 0.000748179 -0.000140867 -0.000124953 15 6 0.002322283 -0.000000022 -0.001007240 16 6 0.030728261 -0.018565082 0.026394144 17 6 0.030728351 0.018564904 0.026395075 18 1 0.000030747 0.000000003 -0.000045029 19 1 -0.003036993 0.001939449 -0.002580776 20 1 -0.003036855 -0.001939409 -0.002580544 21 1 0.000198549 0.000000018 -0.000147357 22 8 0.000147880 -0.001449418 -0.001981754 23 8 0.000147585 0.001449568 -0.001981941 ------------------------------------------------------------------- Cartesian Forces: Max 0.030995422 RMS 0.010985568 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 = 0.000017665 at pt 28 Maximum DWI gradient std dev = 0.006643916 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.77355 # 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 0.632356 0.683365 1.461995 2 6 0 0.632393 -0.683439 1.461971 3 6 0 0.978970 -1.342405 0.235177 4 6 0 2.121944 -0.771660 -0.577909 5 6 0 2.121919 0.771735 -0.577863 6 6 0 0.978888 1.342392 0.235214 7 1 0 0.222281 1.260723 2.284335 8 1 0 0.222343 -1.260846 2.284290 9 1 0 0.872446 -2.426819 0.187392 10 1 0 3.086562 -1.140676 -0.175105 11 1 0 3.086506 1.140758 -0.174993 12 1 0 0.872340 2.426809 0.187491 13 1 0 2.070602 -1.154655 -1.615134 14 1 0 2.070608 1.154791 -1.615067 15 6 0 -2.362542 -0.000020 0.322353 16 6 0 -0.533970 -0.730335 -0.915623 17 6 0 -0.533964 0.730371 -0.915579 18 1 0 -2.199203 -0.000044 1.408178 19 1 0 -0.317068 -1.381783 -1.749060 20 1 0 -0.317103 1.381843 -1.749014 21 1 0 -3.408052 -0.000022 -0.011169 22 8 0 -1.711278 1.162518 -0.250468 23 8 0 -1.711258 -1.162527 -0.250516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366804 0.000000 3 C 2.393526 1.435052 0.000000 4 C 2.914993 2.527381 1.514348 0.000000 5 C 2.527376 2.914985 2.537115 1.543395 0.000000 6 C 1.435059 2.393529 2.684797 2.537117 1.514353 7 H 1.085240 2.150405 3.398221 3.991459 3.469858 8 H 2.150404 1.085241 2.185863 3.469866 3.991452 9 H 3.369793 2.172913 1.090681 2.210539 3.518173 10 H 3.468479 2.985302 2.156610 1.108563 2.179465 11 H 2.985262 3.468431 3.282689 2.179464 1.108562 12 H 2.172913 3.369795 3.771024 3.518175 2.210539 13 H 3.862072 3.429150 2.156517 1.106868 2.188503 14 H 3.429158 3.862086 3.294095 2.188502 1.106868 15 C 3.276464 3.276496 3.602124 4.638590 4.638575 16 C 3.001988 2.648689 1.996988 2.677618 3.069860 17 C 2.648655 3.001998 2.812403 3.069848 2.677588 18 H 2.913361 2.913393 3.643988 4.817909 4.817894 19 H 3.934097 3.420509 2.370330 2.773558 3.458034 20 H 3.420516 3.934127 3.610865 3.458036 2.773564 21 H 4.354553 4.354583 4.594414 5.612262 5.612248 22 O 2.941894 3.439883 3.707820 4.306026 3.866950 23 O 3.439846 2.941910 2.739632 3.866963 4.306016 6 7 8 9 10 6 C 0.000000 7 H 2.185868 0.000000 8 H 3.398223 2.521569 0.000000 9 H 3.771017 4.291603 2.485781 0.000000 10 H 3.282724 4.474334 3.777143 2.586093 0.000000 11 H 2.156613 3.777098 4.474282 4.214379 2.281434 12 H 1.090684 2.485777 4.291604 4.853628 4.214404 13 H 3.294066 4.945322 4.316578 2.510594 1.762400 14 H 2.156522 4.316581 4.945338 4.184779 2.893928 15 C 3.602057 3.481402 3.481452 4.046321 5.589391 16 C 2.812358 3.843951 3.330600 2.464286 3.718198 17 C 1.996902 3.330561 3.843971 3.628000 4.142141 18 H 3.643932 2.867189 2.867243 4.100559 5.634460 19 H 3.610813 4.852012 4.071057 2.501378 3.757680 20 H 2.370297 4.071058 4.852046 4.435155 4.519428 21 H 4.594347 4.476398 4.476447 4.924575 6.596058 22 O 2.739568 3.189596 4.004570 4.444175 5.322561 23 O 3.707754 4.004521 3.189627 2.909592 4.798462 11 12 13 14 15 11 H 0.000000 12 H 2.586088 0.000000 13 H 2.893958 4.184755 0.000000 14 H 1.762401 2.510596 2.309446 0.000000 15 C 5.589351 4.046251 4.973912 4.973932 0.000000 16 C 4.142145 3.627965 2.730048 3.290402 2.325859 17 C 3.718157 2.464216 3.290360 2.730058 2.325864 18 H 5.634410 4.100497 5.357684 5.357699 1.098042 19 H 4.519427 4.435121 2.402185 3.486138 3.222419 20 H 3.757688 2.501356 3.486098 2.402220 3.222410 21 H 6.596022 4.924504 5.824220 5.824243 1.097419 22 O 4.798427 2.909524 4.640498 4.020554 1.450435 23 O 5.322534 4.444116 4.020536 4.640525 1.450439 16 17 18 19 20 16 C 0.000000 17 C 1.460706 0.000000 18 H 2.950657 2.950657 0.000000 19 H 1.079837 2.280993 3.926804 0.000000 20 H 2.280980 1.079842 3.926803 2.763626 0.000000 21 H 3.100281 3.100292 1.864366 3.805748 3.805736 22 O 2.326237 1.419575 2.083442 3.265436 2.058512 23 O 1.419565 2.326240 2.083440 2.058513 3.265423 21 22 23 21 H 0.000000 22 O 2.070701 0.000000 23 O 2.070704 2.325045 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668165 1.0926896 1.0035427 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6920708978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250447669861E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003723786 -0.009910168 0.008212455 2 6 -0.003724152 0.009909892 0.008213212 3 6 -0.037037064 0.010711200 -0.036079280 4 6 0.001672815 -0.000167067 0.000204893 5 6 0.001672212 0.000167240 0.000204931 6 6 -0.037037095 -0.010710978 -0.036080459 7 1 0.003054158 0.000770768 0.001065365 8 1 0.003054194 -0.000770605 0.001065401 9 1 -0.000139885 0.000308730 0.000091150 10 1 -0.000536689 -0.000331376 0.000875323 11 1 -0.000536824 0.000331380 0.000875315 12 1 -0.000139699 -0.000308737 0.000091275 13 1 0.000990457 0.000179549 -0.000156114 14 1 0.000990372 -0.000179498 -0.000156079 15 6 0.003111408 -0.000000018 -0.001268998 16 6 0.036733372 -0.020585934 0.031576445 17 6 0.036732984 0.020585368 0.031577209 18 1 0.000045203 0.000000000 -0.000055200 19 1 -0.003346387 0.002415443 -0.002669531 20 1 -0.003346154 -0.002415372 -0.002669221 21 1 0.000263902 0.000000017 -0.000190428 22 8 0.000623497 -0.001818943 -0.002363726 23 8 0.000623157 0.001819109 -0.002363938 ------------------------------------------------------------------- Cartesian Forces: Max 0.037037095 RMS 0.012958508 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 = 0.000015457 at pt 45 Maximum DWI gradient std dev = 0.004611388 at pt 35 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.03138 # 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 0.631094 0.680187 1.464698 2 6 0 0.631130 -0.680260 1.464674 3 6 0 0.965657 -1.338511 0.222493 4 6 0 2.122442 -0.771702 -0.577861 5 6 0 2.122416 0.771778 -0.577815 6 6 0 0.965574 1.338498 0.222530 7 1 0 0.235409 1.264126 2.288872 8 1 0 0.235471 -1.264248 2.288826 9 1 0 0.871570 -2.425451 0.187496 10 1 0 3.083996 -1.142202 -0.171052 11 1 0 3.083940 1.142284 -0.170939 12 1 0 0.871465 2.425442 0.187596 13 1 0 2.075007 -1.153897 -1.615797 14 1 0 2.075013 1.154033 -1.615729 15 6 0 -2.361373 -0.000020 0.321889 16 6 0 -0.520910 -0.737347 -0.904339 17 6 0 -0.520905 0.737384 -0.904295 18 1 0 -2.198989 -0.000044 1.407939 19 1 0 -0.330454 -1.371702 -1.759897 20 1 0 -0.330488 1.371763 -1.759850 21 1 0 -3.406868 -0.000022 -0.012007 22 8 0 -1.711042 1.162019 -0.251097 23 8 0 -1.711021 -1.162028 -0.251145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360447 0.000000 3 C 2.393773 1.445066 0.000000 4 C 2.916188 2.530676 1.516572 0.000000 5 C 2.530670 2.916180 2.536120 1.543480 0.000000 6 C 1.445073 2.393776 2.677010 2.536122 1.516577 7 H 1.084810 2.148613 3.402485 3.990445 3.467145 8 H 2.148612 1.084811 2.192811 3.467154 3.990438 9 H 3.366610 2.175933 1.091565 2.210280 3.517469 10 H 3.466051 2.984215 2.163510 1.107859 2.180232 11 H 2.984175 3.466002 3.285766 2.180231 1.107859 12 H 2.175933 3.366611 3.765293 3.517470 2.210280 13 H 3.864997 3.434882 2.155006 1.107083 2.188122 14 H 3.434890 3.865011 3.289758 2.188122 1.107083 15 C 3.274683 3.274715 3.587557 4.637848 4.637833 16 C 2.991464 2.634896 1.959854 2.663658 3.061249 17 C 2.634863 2.991473 2.790852 3.061238 2.663628 18 H 2.911238 2.911269 3.634798 4.818052 4.818036 19 H 3.941172 3.435199 2.368729 2.788172 3.465313 20 H 3.435204 3.941201 3.599342 3.465314 2.788176 21 H 4.352984 4.353015 4.578811 5.611501 5.611488 22 O 2.943079 3.438551 3.693461 4.306001 3.867096 23 O 3.438514 2.943095 2.723983 3.867109 4.305991 6 7 8 9 10 6 C 0.000000 7 H 2.192816 0.000000 8 H 3.402488 2.528374 0.000000 9 H 3.765286 4.293421 2.483667 0.000000 10 H 3.285801 4.467224 3.765633 2.582656 0.000000 11 H 2.163513 3.765587 4.467171 4.213287 2.284486 12 H 1.091569 2.483663 4.293421 4.850893 4.213312 13 H 3.289730 4.947464 4.317656 2.513360 1.762239 14 H 2.155012 4.317658 4.947480 4.184806 2.894449 15 C 3.587489 3.494332 3.494383 4.043847 5.585661 16 C 2.790807 3.843762 3.323559 2.445567 3.700941 17 C 1.959769 3.323519 3.843782 3.624158 4.131077 18 H 3.634743 2.881052 2.881106 4.098831 5.630956 19 H 3.599291 4.864188 4.089496 2.519442 3.773006 20 H 2.368694 4.089495 4.864221 4.433501 4.528024 21 H 4.578744 4.489798 4.489847 4.922148 6.592510 22 O 2.723920 3.201646 4.015831 4.442093 5.320548 23 O 3.693395 4.015781 3.201677 2.908337 4.795727 11 12 13 14 15 11 H 0.000000 12 H 2.582651 0.000000 13 H 2.894478 4.184783 0.000000 14 H 1.762239 2.513362 2.307930 0.000000 15 C 5.585621 4.043778 4.976699 4.976718 0.000000 16 C 4.131081 3.624123 2.723687 3.289713 2.331221 17 C 3.700900 2.445498 3.289671 2.723697 2.331226 18 H 5.630907 4.098769 5.361101 5.361116 1.098122 19 H 4.528024 4.433468 2.419597 3.490902 3.215584 20 H 3.773011 2.519420 3.490862 2.419631 3.215574 21 H 6.592473 4.922078 5.827051 5.827074 1.097519 22 O 4.795692 2.908269 4.643279 4.024487 1.449682 23 O 5.320521 4.442035 4.024469 4.643306 1.449686 16 17 18 19 20 16 C 0.000000 17 C 1.474731 0.000000 18 H 2.950626 2.950626 0.000000 19 H 1.081970 2.283981 3.925310 0.000000 20 H 2.283967 1.081975 3.925307 2.743465 0.000000 21 H 3.109447 3.109458 1.864193 3.794859 3.794847 22 O 2.334681 1.422466 2.083479 3.256109 2.055786 23 O 1.422456 2.334684 2.083478 2.055787 3.256096 21 22 23 21 H 0.000000 22 O 2.069621 0.000000 23 O 2.069624 2.324048 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9704982 1.0958344 1.0060003 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8697333708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337382383633E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.28D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003718350 -0.008409437 0.007610675 2 6 -0.003718558 0.008409255 0.007611533 3 6 -0.041696500 0.012343409 -0.038688976 4 6 0.001221261 -0.000087869 0.000056109 5 6 0.001220588 0.000088050 0.000056136 6 6 -0.041695758 -0.012342893 -0.038689713 7 1 0.003491559 0.000890479 0.001127685 8 1 0.003491619 -0.000890289 0.001127733 9 1 -0.000302961 0.000422622 -0.000042386 10 1 -0.000757756 -0.000427754 0.001148768 11 1 -0.000757910 0.000427738 0.001148760 12 1 -0.000302704 -0.000422615 -0.000042225 13 1 0.001209713 0.000197725 -0.000171072 14 1 0.001209623 -0.000197656 -0.000171022 15 6 0.003835631 -0.000000039 -0.001477563 16 6 0.040438223 -0.020813955 0.034869443 17 6 0.040437070 0.020812924 0.034869757 18 1 0.000061687 0.000000000 -0.000063505 19 1 -0.003308361 0.002754671 -0.002429816 20 1 -0.003308042 -0.002754557 -0.002429464 21 1 0.000324538 0.000000016 -0.000226278 22 8 0.001312900 -0.002105429 -0.002597192 23 8 0.001312488 0.002105602 -0.002597387 ------------------------------------------------------------------- Cartesian Forces: Max 0.041696500 RMS 0.014121682 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 = 0.000011430 at pt 45 Maximum DWI gradient std dev = 0.003374787 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.28922 # 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 0.629940 0.677740 1.466961 2 6 0 0.629977 -0.677813 1.466937 3 6 0 0.951904 -1.334398 0.210008 4 6 0 2.122726 -0.771715 -0.577867 5 6 0 2.122701 0.771791 -0.577820 6 6 0 0.951822 1.334385 0.210044 7 1 0 0.249190 1.267706 2.293235 8 1 0 0.249253 -1.267828 2.293190 9 1 0 0.870065 -2.423726 0.187026 10 1 0 3.080730 -1.143975 -0.166203 11 1 0 3.080673 1.144057 -0.166091 12 1 0 0.869961 2.423717 0.187127 13 1 0 2.079936 -1.153154 -1.616453 14 1 0 2.079941 1.153290 -1.616385 15 6 0 -2.360052 -0.000020 0.321395 16 6 0 -0.507720 -0.743836 -0.892904 17 6 0 -0.507715 0.743872 -0.892860 18 1 0 -2.198721 -0.000044 1.407687 19 1 0 -0.342458 -1.361126 -1.768765 20 1 0 -0.342491 1.361187 -1.768716 21 1 0 -3.405533 -0.000022 -0.012920 22 8 0 -1.710635 1.161491 -0.251731 23 8 0 -1.710615 -1.161499 -0.251779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355553 0.000000 3 C 2.394220 1.454170 0.000000 4 C 2.917302 2.533444 1.519270 0.000000 5 C 2.533438 2.917294 2.535245 1.543506 0.000000 6 C 1.454177 2.394223 2.668782 2.535247 1.519276 7 H 1.084325 2.147746 3.406551 3.989060 3.463948 8 H 2.147745 1.084326 2.199500 3.463957 3.989054 9 H 3.363775 2.178078 1.092640 2.209833 3.516449 10 H 3.462981 2.981718 2.170183 1.107166 2.181148 11 H 2.981677 3.462933 3.288745 2.181148 1.107165 12 H 2.178078 3.363777 3.759077 3.516450 2.209833 13 H 3.868087 3.440294 2.154359 1.107243 2.187692 14 H 3.440301 3.868101 3.285843 2.187692 1.107243 15 C 3.272879 3.272911 3.572398 4.636754 4.636739 16 C 2.980623 2.620603 1.922415 2.649391 3.052133 17 C 2.620570 2.980633 2.768756 3.052122 2.649362 18 H 2.909335 2.909367 3.625103 4.817967 4.817951 19 H 3.946195 3.447073 2.364663 2.800496 3.470546 20 H 3.447076 3.946222 3.585664 3.470546 2.800498 21 H 4.351373 4.351404 4.562621 5.610376 5.610363 22 O 2.943843 3.437343 3.678556 4.305614 3.866868 23 O 3.437306 2.943860 2.707795 3.866882 4.305604 6 7 8 9 10 6 C 0.000000 7 H 2.199505 0.000000 8 H 3.406554 2.535534 0.000000 9 H 3.759071 4.295146 2.481418 0.000000 10 H 3.288781 4.458997 3.752495 2.578677 0.000000 11 H 2.170186 3.752448 4.458945 4.211954 2.288032 12 H 1.092644 2.481413 4.295146 4.847443 4.211979 13 H 3.285815 4.949531 4.318548 2.516084 1.762073 14 H 2.154365 4.318549 4.949546 4.184631 2.895174 15 C 3.572331 3.507624 3.507675 4.040552 5.581084 16 C 2.768711 3.843266 3.316439 2.426226 3.683094 17 C 1.922330 3.316400 3.843286 3.619131 4.119337 18 H 3.625048 2.895455 2.895508 4.096547 5.626572 19 H 3.585614 4.874490 4.105887 2.534650 3.785971 20 H 2.364626 4.105883 4.874522 4.429536 4.534570 21 H 4.562554 4.503608 4.503657 4.918847 6.588151 22 O 2.707731 3.213884 4.027328 4.439178 5.317863 23 O 3.678491 4.027279 3.213916 2.906145 4.792142 11 12 13 14 15 11 H 0.000000 12 H 2.578670 0.000000 13 H 2.895204 4.184608 0.000000 14 H 1.762073 2.516086 2.306443 0.000000 15 C 5.581043 4.040484 4.979805 4.979825 0.000000 16 C 4.119340 3.619097 2.717909 3.289150 2.336432 17 C 3.683052 2.426158 3.289108 2.717918 2.336437 18 H 5.626522 4.096486 5.364885 5.364899 1.098207 19 H 4.534571 4.429504 2.436072 3.494786 3.208124 20 H 3.785975 2.534626 3.494745 2.436104 3.208115 21 H 6.588114 4.918778 5.830214 5.830236 1.097632 22 O 4.792105 2.906078 4.646340 4.028749 1.448903 23 O 5.317836 4.439120 4.028732 4.646366 1.448907 16 17 18 19 20 16 C 0.000000 17 C 1.487708 0.000000 18 H 2.950496 2.950496 0.000000 19 H 1.084201 2.285943 3.922767 0.000000 20 H 2.285929 1.084205 3.922764 2.722313 0.000000 21 H 3.118485 3.118496 1.864005 3.783916 3.783905 22 O 2.342729 1.425647 2.083521 3.246058 2.052545 23 O 1.425637 2.342732 2.083519 2.052547 3.246045 21 22 23 21 H 0.000000 22 O 2.068530 0.000000 23 O 2.068533 2.322990 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745937 1.0992253 1.0086075 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0783048157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000063 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429685845830E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003529953 -0.006709068 0.006541848 2 6 -0.003530016 0.006709003 0.006542745 3 6 -0.044686933 0.013484293 -0.039619150 4 6 0.000535828 -0.000000368 -0.000100239 5 6 0.000535123 0.000000550 -0.000100217 6 6 -0.044685143 -0.013483401 -0.039619199 7 1 0.003806907 0.000969467 0.001118191 8 1 0.003806993 -0.000969255 0.001118246 9 1 -0.000495001 0.000529801 -0.000206494 10 1 -0.000984184 -0.000507062 0.001415715 11 1 -0.000984344 0.000507020 0.001415694 12 1 -0.000494692 -0.000529777 -0.000206308 13 1 0.001398415 0.000194904 -0.000169451 14 1 0.001398308 -0.000194817 -0.000169387 15 6 0.004485262 -0.000000070 -0.001636538 16 6 0.042370812 -0.019979278 0.036737643 17 6 0.042368720 0.019977728 0.036737319 18 1 0.000080187 0.000000003 -0.000070229 19 1 -0.003034503 0.002960896 -0.002019059 20 1 -0.003034125 -0.002960743 -0.002018709 21 1 0.000380079 0.000000014 -0.000256061 22 8 0.002146364 -0.002321214 -0.002718104 23 8 0.002145895 0.002321375 -0.002718255 ------------------------------------------------------------------- Cartesian Forces: Max 0.044686933 RMS 0.014711062 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 = 0.000008362 at pt 45 Maximum DWI gradient std dev = 0.002543275 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.54705 # 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 0.628891 0.675873 1.468799 2 6 0 0.628927 -0.675946 1.468775 3 6 0 0.937770 -1.330099 0.197726 4 6 0 2.122767 -0.771702 -0.577917 5 6 0 2.122741 0.771777 -0.577871 6 6 0 0.937689 1.330087 0.197762 7 1 0 0.263625 1.271429 2.297360 8 1 0 0.263688 -1.271550 2.297315 9 1 0 0.867865 -2.421668 0.185945 10 1 0 3.076720 -1.145961 -0.160513 11 1 0 3.076663 1.146043 -0.160401 12 1 0 0.867763 2.421659 0.186046 13 1 0 2.085382 -1.152474 -1.617063 14 1 0 2.085387 1.152610 -1.616995 15 6 0 -2.358573 -0.000020 0.320869 16 6 0 -0.494467 -0.749811 -0.881344 17 6 0 -0.494463 0.749846 -0.881301 18 1 0 -2.198388 -0.000044 1.407419 19 1 0 -0.352890 -1.350219 -1.775707 20 1 0 -0.352921 1.350280 -1.775657 21 1 0 -3.404034 -0.000022 -0.013911 22 8 0 -1.710034 1.160932 -0.252368 23 8 0 -1.710014 -1.160941 -0.252416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351819 0.000000 3 C 2.394777 1.462486 0.000000 4 C 2.918250 2.535680 1.522382 0.000000 5 C 2.535674 2.918243 2.534480 1.543478 0.000000 6 C 1.462493 2.394781 2.660187 2.534483 1.522388 7 H 1.083799 2.147620 3.410408 3.987231 3.460190 8 H 2.147618 1.083800 2.205921 3.460200 3.987224 9 H 3.361188 2.179516 1.093868 2.209220 3.515142 10 H 3.459134 2.977782 2.176545 1.106492 2.182197 11 H 2.977741 3.459085 3.291565 2.182197 1.106491 12 H 2.179515 3.361189 3.752430 3.515143 2.209220 13 H 3.871274 3.445393 2.154535 1.107343 2.187248 14 H 3.445400 3.871288 3.282390 2.187248 1.107342 15 C 3.271011 3.271043 3.556706 4.635269 4.635254 16 C 2.969458 2.605865 1.884790 2.634855 3.042549 17 C 2.605832 2.969469 2.746227 3.042539 2.634826 18 H 2.907599 2.907631 3.614954 4.817613 4.817597 19 H 3.949146 3.456193 2.358102 2.810384 3.473676 20 H 3.456193 3.949172 3.569952 3.473675 2.810384 21 H 4.349683 4.349714 4.545895 5.608843 5.608829 22 O 2.944192 3.436160 3.663153 4.304813 3.866207 23 O 3.436123 2.944208 2.691097 3.866222 4.304803 6 7 8 9 10 6 C 0.000000 7 H 2.205927 0.000000 8 H 3.410412 2.542979 0.000000 9 H 3.752424 4.296760 2.479049 0.000000 10 H 3.291600 4.449542 3.737625 2.574199 0.000000 11 H 2.176548 3.737578 4.449489 4.210381 2.292005 12 H 1.093872 2.479043 4.296761 4.843327 4.210405 13 H 3.282362 4.951445 4.319155 2.518738 1.761911 14 H 2.154542 4.319156 4.951460 4.184306 2.896120 15 C 3.556639 3.521224 3.521275 4.036396 5.575601 16 C 2.746182 3.842430 3.309212 2.406276 3.664684 17 C 1.884706 3.309173 3.842451 3.612956 4.106942 18 H 3.614899 2.910351 2.910405 4.093674 5.621236 19 H 3.569904 4.882929 4.120177 2.546827 3.796419 20 H 2.358064 4.120171 4.882960 4.423324 4.538981 21 H 4.545828 4.517774 4.517824 4.914615 6.582921 22 O 2.691035 3.226244 4.038988 4.435393 5.314434 23 O 3.663088 4.038939 3.226276 2.902939 4.787640 11 12 13 14 15 11 H 0.000000 12 H 2.574191 0.000000 13 H 2.896149 4.184283 0.000000 14 H 1.761912 2.518740 2.305084 0.000000 15 C 5.575560 4.036329 4.983219 4.983237 0.000000 16 C 4.106944 3.612923 2.712755 3.288774 2.341451 17 C 3.664643 2.406211 3.288733 2.712765 2.341456 18 H 5.621186 4.093614 5.369010 5.369024 1.098294 19 H 4.538983 4.423294 2.451416 3.497790 3.200224 20 H 3.796420 2.546802 3.497749 2.451447 3.200214 21 H 6.582883 4.914547 5.833689 5.833711 1.097755 22 O 4.787603 2.902874 4.649669 4.033299 1.448106 23 O 5.314406 4.435336 4.033282 4.649695 1.448110 16 17 18 19 20 16 C 0.000000 17 C 1.499656 0.000000 18 H 2.950242 2.950242 0.000000 19 H 1.086471 2.286980 3.919327 0.000000 20 H 2.286966 1.086476 3.919323 2.700499 0.000000 21 H 3.127332 3.127342 1.863803 3.773120 3.773109 22 O 2.350351 1.429042 2.083565 3.235472 2.048907 23 O 1.429032 2.350354 2.083564 2.048909 3.235459 21 22 23 21 H 0.000000 22 O 2.067441 0.000000 23 O 2.067443 2.321873 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791131 1.1028706 1.0113752 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3190882639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524230676194E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003242314 -0.005164859 0.005280156 2 6 -0.003242273 0.005164919 0.005281017 3 6 -0.046270463 0.014144716 -0.039363769 4 6 -0.000295338 0.000082082 -0.000231690 5 6 -0.000296027 -0.000081906 -0.000231670 6 6 -0.046267406 -0.014143370 -0.039362933 7 1 0.004025443 0.001013657 0.001056852 8 1 0.004025554 -0.001013431 0.001056910 9 1 -0.000695437 0.000617789 -0.000377058 10 1 -0.001202795 -0.000564508 0.001663063 11 1 -0.001202949 0.000564437 0.001663018 12 1 -0.000695089 -0.000617740 -0.000376855 13 1 0.001551532 0.000173393 -0.000151961 14 1 0.001551401 -0.000173292 -0.000151882 15 6 0.005056982 -0.000000103 -0.001750409 16 6 0.042889859 -0.018547884 0.037476088 17 6 0.042886745 0.018545786 0.037474991 18 1 0.000100616 0.000000007 -0.000075665 19 1 -0.002617331 0.003050143 -0.001545640 20 1 -0.002616935 -0.003049972 -0.001545335 21 1 0.000430557 0.000000009 -0.000280917 22 8 0.003063074 -0.002474498 -0.002753109 23 8 0.003062593 0.002474624 -0.002753201 ------------------------------------------------------------------- Cartesian Forces: Max 0.046270463 RMS 0.014867337 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 = 0.000006538 at pt 45 Maximum DWI gradient std dev = 0.002017308 at pt 47 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80489 # 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 0.627939 0.674449 1.470236 2 6 0 0.627975 -0.674523 1.470212 3 6 0 0.923312 -1.325660 0.185649 4 6 0 2.122535 -0.771664 -0.578003 5 6 0 2.122509 0.771739 -0.577957 6 6 0 0.923232 1.325648 0.185686 7 1 0 0.278742 1.275269 2.301197 8 1 0 0.278805 -1.275389 2.301152 9 1 0 0.864930 -2.419320 0.184248 10 1 0 3.071929 -1.148122 -0.153947 11 1 0 3.071870 1.148204 -0.153835 12 1 0 0.864829 2.419311 0.184350 13 1 0 2.091336 -1.151902 -1.617588 14 1 0 2.091340 1.152039 -1.617519 15 6 0 -2.356926 -0.000020 0.320314 16 6 0 -0.481215 -0.755296 -0.869689 17 6 0 -0.481212 0.755330 -0.869646 18 1 0 -2.197974 -0.000044 1.407133 19 1 0 -0.361652 -1.339114 -1.780857 20 1 0 -0.361682 1.339176 -1.780806 21 1 0 -3.402356 -0.000022 -0.014989 22 8 0 -1.709213 1.160344 -0.253005 23 8 0 -1.709193 -1.160352 -0.253053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348973 0.000000 3 C 2.395380 1.470138 0.000000 4 C 2.918963 2.537387 1.525848 0.000000 5 C 2.537380 2.918956 2.533821 1.543403 0.000000 6 C 1.470145 2.395385 2.651308 2.533824 1.525854 7 H 1.083244 2.148066 3.414065 3.984884 3.455798 8 H 2.148065 1.083245 2.212073 3.455808 3.984877 9 H 3.358770 2.180405 1.095218 2.208476 3.513590 10 H 3.454392 2.972389 2.182521 1.105845 2.183357 11 H 2.972348 3.454343 3.294169 2.183357 1.105844 12 H 2.180404 3.358772 3.745427 3.513592 2.208475 13 H 3.874499 3.450192 2.155489 1.107380 2.186824 14 H 3.450198 3.874513 3.279435 2.186824 1.107379 15 C 3.269044 3.269076 3.540539 4.633355 4.633340 16 C 2.957980 2.590746 1.847092 2.620088 3.032544 17 C 2.590715 2.957992 2.723390 3.032535 2.620060 18 H 2.905978 2.906010 3.604401 4.816945 4.816929 19 H 3.950105 3.462729 2.349140 2.817808 3.474727 20 H 3.462728 3.950130 3.552394 3.474725 2.817807 21 H 4.347882 4.347913 4.528684 5.606856 5.606842 22 O 2.944135 3.434918 3.647303 4.303553 3.865062 23 O 3.434881 2.944152 2.673924 3.865076 4.303543 6 7 8 9 10 6 C 0.000000 7 H 2.212079 0.000000 8 H 3.414070 2.550658 0.000000 9 H 3.745422 4.298264 2.476570 0.000000 10 H 3.294205 4.438744 3.720920 2.569273 0.000000 11 H 2.182523 3.720873 4.438691 4.208575 2.296325 12 H 1.095222 2.476564 4.298264 4.838630 4.208599 13 H 3.279408 4.953133 4.319379 2.521315 1.761767 14 H 2.155496 4.319378 4.953147 4.183904 2.897298 15 C 3.540474 3.535110 3.535161 4.031362 5.569158 16 C 2.723346 3.841256 3.301872 2.385764 3.645741 17 C 1.847011 3.301834 3.841276 3.605717 4.093918 18 H 3.604348 2.925730 2.925784 4.090199 5.614885 19 H 3.552348 4.889608 4.132438 2.555971 3.804312 20 H 2.349101 4.132429 4.889637 4.415009 4.541256 21 H 4.528618 4.532280 4.532330 4.909423 6.576762 22 O 2.673863 3.238691 4.050769 4.430733 5.310192 23 O 3.647239 4.050720 3.238724 2.898680 4.782165 11 12 13 14 15 11 H 0.000000 12 H 2.569263 0.000000 13 H 2.897327 4.183881 0.000000 14 H 1.761767 2.521317 2.303941 0.000000 15 C 5.569117 4.031296 4.986915 4.986933 0.000000 16 C 4.093919 3.605684 2.708259 3.288650 2.346239 17 C 3.645700 2.385701 3.288610 2.708269 2.346243 18 H 5.614834 4.090139 5.373443 5.373456 1.098381 19 H 4.541258 4.414980 2.465534 3.499956 3.192054 20 H 3.804312 2.555946 3.499915 2.465563 3.192044 21 H 6.576725 4.909356 5.837448 5.837469 1.097885 22 O 4.782128 2.898616 4.653250 4.038090 1.447297 23 O 5.310165 4.430677 4.038075 4.653276 1.447300 16 17 18 19 20 16 C 0.000000 17 C 1.510626 0.000000 18 H 2.949845 2.949845 0.000000 19 H 1.088745 2.287203 3.915158 0.000000 20 H 2.287189 1.088750 3.915154 2.678290 0.000000 21 H 3.135923 3.135933 1.863590 3.762623 3.762613 22 O 2.357531 1.432574 2.083613 3.224522 2.044993 23 O 1.432565 2.357533 2.083612 2.044995 3.224509 21 22 23 21 H 0.000000 22 O 2.066357 0.000000 23 O 2.066359 2.320696 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840427 1.1067749 1.0143109 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5924435181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618588976944E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002897405 -0.003888720 0.003979241 2 6 -0.002897308 0.003888903 0.003980002 3 6 -0.046597458 0.014331517 -0.038183853 4 6 -0.001205194 0.000152500 -0.000320459 5 6 -0.001205803 -0.000152330 -0.000320430 6 6 -0.046592986 -0.014329640 -0.038181994 7 1 0.004162927 0.001028108 0.000958940 8 1 0.004163063 -0.001027872 0.000958991 9 1 -0.000888562 0.000678551 -0.000536640 10 1 -0.001404110 -0.000597992 0.001881160 11 1 -0.001404240 0.000597889 0.001881077 12 1 -0.000888179 -0.000678472 -0.000536421 13 1 0.001665748 0.000136609 -0.000120029 14 1 0.001665583 -0.000136496 -0.000119938 15 6 0.005549520 -0.000000145 -0.001823583 16 6 0.042207399 -0.016776878 0.037242068 17 6 0.042203205 0.016774213 0.037240100 18 1 0.000122758 0.000000012 -0.000080015 19 1 -0.002127640 0.003041477 -0.001078531 20 1 -0.002127259 -0.003041305 -0.001078300 21 1 0.000475894 0.000000002 -0.000301572 22 8 0.004010252 -0.002568549 -0.002719901 23 8 0.004009798 0.002568618 -0.002719914 ------------------------------------------------------------------- Cartesian Forces: Max 0.046597458 RMS 0.014662107 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= -0.0010618193 Current lowest Hessian eigenvalue = 0.0005782247 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001685757 at pt 47 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06273 # 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 0.627080 0.673359 1.471298 2 6 0 0.627117 -0.673433 1.471275 3 6 0 0.908580 -1.321125 0.173779 4 6 0 2.122002 -0.771605 -0.578111 5 6 0 2.121975 0.771681 -0.578064 6 6 0 0.908501 1.321114 0.173817 7 1 0 0.294612 1.279213 2.304713 8 1 0 0.294676 -1.279332 2.304668 9 1 0 0.861225 -2.416734 0.181947 10 1 0 3.066308 -1.150418 -0.146456 11 1 0 3.066249 1.150499 -0.146345 12 1 0 0.861125 2.416725 0.182050 13 1 0 2.097792 -1.151480 -1.617984 14 1 0 2.097796 1.151617 -1.617915 15 6 0 -2.355094 -0.000020 0.319727 16 6 0 -0.468025 -0.760319 -0.857968 17 6 0 -0.468024 0.760352 -0.857925 18 1 0 -2.197464 -0.000044 1.406825 19 1 0 -0.368728 -1.327898 -1.784403 20 1 0 -0.368757 1.327961 -1.784351 21 1 0 -3.400476 -0.000022 -0.016165 22 8 0 -1.708147 1.159726 -0.253643 23 8 0 -1.708127 -1.159735 -0.253692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.395989 1.477234 0.000000 4 C 2.919382 2.538562 1.529609 0.000000 5 C 2.538556 2.919374 2.533265 1.543286 0.000000 6 C 1.477241 2.395995 2.642238 2.533269 1.529615 7 H 1.082670 2.148954 3.417541 3.981944 3.450688 8 H 2.148953 1.082670 2.217952 3.450698 3.981937 9 H 3.356475 2.180888 1.096663 2.207644 3.511851 10 H 3.448641 2.965505 2.188032 1.105232 2.184608 11 H 2.965464 3.448592 3.296504 2.184607 1.105232 12 H 2.180886 3.356477 3.738160 3.511852 2.207643 13 H 3.877718 3.454698 2.157179 1.107352 2.186450 14 H 3.454703 3.877731 3.277020 2.186450 1.107351 15 C 3.266943 3.266975 3.523944 4.630966 4.630950 16 C 2.946212 2.575317 1.809433 2.605127 3.022163 17 C 2.575287 2.946226 2.700370 3.022155 2.605100 18 H 2.904424 2.904455 3.593489 4.815917 4.815901 19 H 3.949209 3.466910 2.337956 2.822824 3.473771 20 H 3.466907 3.949233 3.533202 3.473769 2.822822 21 H 4.345940 4.345970 4.511025 5.604362 5.604348 22 O 2.943682 3.433551 3.631056 4.301785 3.863375 23 O 3.433514 2.943699 2.656301 3.863389 4.301775 6 7 8 9 10 6 C 0.000000 7 H 2.217957 0.000000 8 H 3.417547 2.558544 0.000000 9 H 3.738155 4.299675 2.473986 0.000000 10 H 3.296539 4.426469 3.702239 2.563941 0.000000 11 H 2.188033 3.702192 4.426416 4.206549 2.300917 12 H 1.096666 2.473979 4.299676 4.833459 4.206573 13 H 3.276993 4.954521 4.319118 2.523830 1.761652 14 H 2.157187 4.319116 4.954535 4.183508 2.898719 15 C 3.523881 3.549303 3.549354 4.025444 5.561685 16 C 2.700327 3.839773 3.294443 2.364750 3.626284 17 C 1.809355 3.294406 3.839794 3.597515 4.080286 18 H 3.593437 2.941623 2.941677 4.086110 5.607436 19 H 3.533157 4.894682 4.142821 2.562202 3.809704 20 H 2.337917 4.142811 4.894711 4.404761 4.541446 21 H 4.510961 4.547152 4.547202 4.903248 6.569602 22 O 2.656241 3.251232 4.062667 4.425209 5.305061 23 O 3.630994 4.062618 3.251266 2.893337 4.775648 11 12 13 14 15 11 H 0.000000 12 H 2.563931 0.000000 13 H 2.898747 4.183486 0.000000 14 H 1.761653 2.523832 2.303097 0.000000 15 C 5.561644 4.025379 4.990870 4.990887 0.000000 16 C 4.080285 3.597483 2.704451 3.288839 2.350755 17 C 3.626244 2.364690 3.288800 2.704461 2.350758 18 H 5.607385 4.086052 5.378151 5.378163 1.098467 19 H 4.541449 4.404734 2.478416 3.501351 3.183751 20 H 3.809701 2.562177 3.501310 2.478444 3.183742 21 H 6.569564 4.903182 5.841458 5.841478 1.098019 22 O 4.775611 2.893274 4.657067 4.043081 1.446480 23 O 5.305033 4.425155 4.043066 4.657092 1.446483 16 17 18 19 20 16 C 0.000000 17 C 1.520671 0.000000 18 H 2.949282 2.949281 0.000000 19 H 1.091003 2.286702 3.910423 0.000000 20 H 2.286690 1.091008 3.910418 2.655858 0.000000 21 H 3.144193 3.144201 1.863367 3.752521 3.752511 22 O 2.364250 1.436162 2.083664 3.213337 2.040915 23 O 1.436153 2.364252 2.083663 2.040918 3.213325 21 22 23 21 H 0.000000 22 O 2.065281 0.000000 23 O 2.065283 2.319460 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893555 1.1109443 1.0174225 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8984057296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710662612395E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002512518 -0.002880158 0.002724362 2 6 -0.002512423 0.002880466 0.002724954 3 6 -0.045733769 0.014042022 -0.036196487 4 6 -0.002140987 0.000207028 -0.000356163 5 6 -0.002141452 -0.000206862 -0.000356119 6 6 -0.045727802 -0.014039565 -0.036193514 7 1 0.004227508 0.001016447 0.000836208 8 1 0.004227665 -0.001016212 0.000836242 9 1 -0.001062044 0.000706638 -0.000672836 10 1 -0.001580164 -0.000606564 0.002062051 11 1 -0.001580252 0.000606427 0.002061919 12 1 -0.001061629 -0.000706522 -0.000672600 13 1 0.001738422 0.000088155 -0.000075392 14 1 0.001738219 -0.000088035 -0.000075291 15 6 0.005960246 -0.000000190 -0.001859226 16 6 0.040431008 -0.014794946 0.036097346 17 6 0.040425756 0.014791731 0.036094458 18 1 0.000146342 0.000000018 -0.000083389 19 1 -0.001618201 0.002952743 -0.000659911 20 1 -0.001617868 -0.002952595 -0.000659778 21 1 0.000515691 -0.000000008 -0.000318236 22 8 0.004939317 -0.002602706 -0.002629339 23 8 0.004938937 0.002602687 -0.002629259 ------------------------------------------------------------------- Cartesian Forces: Max 0.045733769 RMS 0.014124604 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 = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001487295 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32058 # 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 0.626315 0.672517 1.472006 2 6 0 0.626351 -0.672591 1.471982 3 6 0 0.893613 -1.316546 0.162124 4 6 0 2.121131 -0.771528 -0.578225 5 6 0 2.121104 0.771604 -0.578179 6 6 0 0.893537 1.316536 0.162163 7 1 0 0.311367 1.283259 2.307889 8 1 0 0.311431 -1.283377 2.307844 9 1 0 0.856707 -2.413974 0.179055 10 1 0 3.059786 -1.152811 -0.137966 11 1 0 3.059727 1.152892 -0.137855 12 1 0 0.856609 2.413965 0.179159 13 1 0 2.104765 -1.151249 -1.618206 14 1 0 2.104768 1.151387 -1.618136 15 6 0 -2.353051 -0.000020 0.319107 16 6 0 -0.454961 -0.764900 -0.846212 17 6 0 -0.454962 0.764932 -0.846170 18 1 0 -2.196832 -0.000044 1.406492 19 1 0 -0.374153 -1.316603 -1.786561 20 1 0 -0.374180 1.316666 -1.786508 21 1 0 -3.398359 -0.000022 -0.017455 22 8 0 -1.706803 1.159077 -0.254284 23 8 0 -1.706784 -1.159086 -0.254332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345108 0.000000 3 C 2.396583 1.483858 0.000000 4 C 2.919450 2.539194 1.533610 0.000000 5 C 2.539187 2.919443 2.532815 1.543132 0.000000 6 C 1.483865 2.396589 2.633082 2.532819 1.533616 7 H 1.082080 2.150187 3.420863 3.978323 3.444754 8 H 2.150186 1.082081 2.223544 3.444764 3.978315 9 H 3.354285 2.181087 1.098179 2.206778 3.509987 10 H 3.441746 2.957051 2.192981 1.104662 2.185929 11 H 2.957010 3.441697 3.298508 2.185928 1.104662 12 H 2.181085 3.354287 3.730734 3.509988 2.206776 13 H 3.880895 3.458913 2.159580 1.107255 2.186158 14 H 3.458918 3.880907 3.275197 2.186158 1.107255 15 C 3.264675 3.264707 3.506952 4.628037 4.628022 16 C 2.934188 2.559645 1.771922 2.590002 3.011445 17 C 2.559617 2.934202 2.677287 3.011438 2.589977 18 H 2.902893 2.902925 3.582246 4.814467 4.814451 19 H 3.946617 3.468986 2.324780 2.825530 3.470893 20 H 3.468981 3.946640 3.512588 3.470891 2.825526 21 H 4.343823 4.343853 4.492940 5.601290 5.601276 22 O 2.942831 3.431998 3.614453 4.299448 3.861078 23 O 3.431962 2.942848 2.638237 3.861093 4.299438 6 7 8 9 10 6 C 0.000000 7 H 2.223548 0.000000 8 H 3.420869 2.566637 0.000000 9 H 3.730729 4.301030 2.471299 0.000000 10 H 3.298543 4.412533 3.681370 2.558240 0.000000 11 H 2.192982 3.681323 4.412480 4.204314 2.305703 12 H 1.098182 2.471290 4.301031 4.827939 4.204337 13 H 3.275171 4.955535 4.318260 2.526315 1.761584 14 H 2.159588 4.318257 4.955548 4.183222 2.900395 15 C 3.506891 3.563872 3.563923 4.018623 5.553075 16 C 2.677245 3.838041 3.286981 2.343307 3.606319 17 C 1.771850 3.286945 3.838064 3.588454 4.066048 18 H 3.582195 2.958115 2.958169 4.081392 5.598773 19 H 3.512546 4.898340 4.151539 2.565713 3.812693 20 H 2.324743 4.151527 4.898368 4.392743 4.539618 21 H 4.492878 4.562466 4.562517 4.896056 6.561332 22 O 2.638180 3.263918 4.074721 4.418830 5.298937 23 O 3.614393 4.074673 3.263952 2.886875 4.767994 11 12 13 14 15 11 H 0.000000 12 H 2.558229 0.000000 13 H 2.900423 4.183200 0.000000 14 H 1.761585 2.526316 2.302636 0.000000 15 C 5.553034 4.018560 4.995060 4.995077 0.000000 16 C 4.066046 3.588424 2.701377 3.289412 2.354942 17 C 3.606281 2.343252 3.289375 2.701388 2.354944 18 H 5.598722 4.081335 5.383104 5.383115 1.098550 19 H 4.539622 4.392717 2.490124 3.502055 3.175415 20 H 3.812689 2.565688 3.502013 2.490150 3.175406 21 H 6.561294 4.895992 5.845690 5.845710 1.098154 22 O 4.767956 2.886814 4.661109 4.048237 1.445655 23 O 5.298909 4.418777 4.048224 4.661134 1.445658 16 17 18 19 20 16 C 0.000000 17 C 1.529832 0.000000 18 H 2.948524 2.948523 0.000000 19 H 1.093235 2.285531 3.905262 0.000000 20 H 2.285520 1.093239 3.905258 2.633269 0.000000 21 H 3.152057 3.152064 1.863140 3.742852 3.742843 22 O 2.370480 1.439718 2.083715 3.202003 2.036770 23 O 1.439710 2.370480 2.083714 2.036772 3.201991 21 22 23 21 H 0.000000 22 O 2.064209 0.000000 23 O 2.064211 2.318164 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950176 1.1153914 1.0207218 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2371566238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798457324421E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.88D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002090523 -0.002097849 0.001566053 2 6 -0.002090487 0.002098278 0.001566404 3 6 -0.043683740 0.013262361 -0.033434825 4 6 -0.003057705 0.000242779 -0.000330688 5 6 -0.003057956 -0.000242613 -0.000330617 6 6 -0.043676303 -0.013259306 -0.033430732 7 1 0.004221292 0.000980376 0.000698003 8 1 0.004221465 -0.000980150 0.000698009 9 1 -0.001205509 0.000698134 -0.000776555 10 1 -0.001723085 -0.000589383 0.002197857 11 1 -0.001723114 0.000589208 0.002197666 12 1 -0.001205066 -0.000697976 -0.000776301 13 1 0.001766592 0.000031518 -0.000019727 14 1 0.001766348 -0.000031393 -0.000019620 15 6 0.006282343 -0.000000242 -0.001858358 16 6 0.037596784 -0.012657557 0.034038741 17 6 0.037590578 0.012653845 0.034034951 18 1 0.000171124 0.000000025 -0.000085765 19 1 -0.001127938 0.002798309 -0.000314840 20 1 -0.001127675 -0.002798209 -0.000314817 21 1 0.000549032 -0.000000020 -0.000330530 22 8 0.005801901 -0.002572820 -0.002487248 23 8 0.005801640 0.002572686 -0.002487060 ------------------------------------------------------------------- Cartesian Forces: Max 0.043683740 RMS 0.013258497 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 = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401537 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57843 # 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 0.625650 0.671861 1.472372 2 6 0 0.625687 -0.671934 1.472349 3 6 0 0.878445 -1.311984 0.150702 4 6 0 2.119872 -0.771437 -0.578327 5 6 0 2.119845 0.771512 -0.578281 6 6 0 0.878371 1.311975 0.150743 7 1 0 0.329225 1.287422 2.310715 8 1 0 0.329290 -1.287539 2.310670 9 1 0 0.851308 -2.411112 0.175579 10 1 0 3.052250 -1.155261 -0.128347 11 1 0 3.052191 1.155341 -0.128237 12 1 0 0.851212 2.411104 0.175684 13 1 0 2.112293 -1.151257 -1.618193 14 1 0 2.112294 1.151395 -1.618123 15 6 0 -2.350752 -0.000020 0.318446 16 6 0 -0.442096 -0.769043 -0.834460 17 6 0 -0.442099 0.769074 -0.834420 18 1 0 -2.196043 -0.000044 1.406126 19 1 0 -0.377991 -1.305204 -1.787561 20 1 0 -0.378018 1.305268 -1.787509 21 1 0 -3.395953 -0.000022 -0.018886 22 8 0 -1.705138 1.158397 -0.254928 23 8 0 -1.705118 -1.158406 -0.254976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343795 0.000000 3 C 2.397155 1.490067 0.000000 4 C 2.919104 2.539244 1.537796 0.000000 5 C 2.539237 2.919097 2.532479 1.542949 0.000000 6 C 1.490073 2.397162 2.623959 2.532483 1.537801 7 H 1.081481 2.151702 3.424062 3.973899 3.437844 8 H 2.151701 1.081482 2.228817 3.437855 3.973891 9 H 3.352210 2.181113 1.099744 2.205938 3.508075 10 H 3.433520 2.946869 2.197239 1.104144 2.187299 11 H 2.946829 3.433472 3.300102 2.187298 1.104144 12 H 2.181111 3.352212 3.723272 3.508076 2.205936 13 H 3.884000 3.462830 2.162685 1.107087 2.185982 14 H 3.462834 3.884011 3.274044 2.185982 1.107086 15 C 3.262199 3.262231 3.489570 4.624474 4.624459 16 C 2.921945 2.543808 1.734692 2.574740 3.000414 17 C 2.543782 2.921961 2.654262 3.000408 2.574718 18 H 2.901344 2.901376 3.570679 4.812507 4.812490 19 H 3.942492 3.469209 2.309879 2.826035 3.466165 20 H 3.469204 3.942515 3.490755 3.466161 2.826030 21 H 4.341494 4.341525 4.474425 5.597533 5.597519 22 O 2.941574 3.430210 3.597529 4.296457 3.858074 23 O 3.430173 2.941591 2.619725 3.858089 4.296447 6 7 8 9 10 6 C 0.000000 7 H 2.228821 0.000000 8 H 3.424069 2.574960 0.000000 9 H 3.723268 4.302385 2.468508 0.000000 10 H 3.300135 4.396656 3.657979 2.552191 0.000000 11 H 2.197239 3.657933 4.396603 4.201878 2.310602 12 H 1.099748 2.468499 4.302386 4.822216 4.201900 13 H 3.274020 4.956087 4.316669 2.528821 1.761584 14 H 2.162692 4.316666 4.956099 4.183170 2.902346 15 C 3.489512 3.578955 3.579007 4.010855 5.543161 16 C 2.654222 3.836158 3.279591 2.321522 3.585835 17 C 1.734627 3.279558 3.836182 3.578628 4.051183 18 H 3.570631 2.975370 2.975425 4.076008 5.588713 19 H 3.490716 4.900788 4.158853 2.566735 3.813401 20 H 2.309844 4.158839 4.900816 4.379091 4.535831 21 H 4.474367 4.578373 4.578424 4.887780 6.551785 22 O 2.619670 3.276858 4.087027 4.411592 5.291670 23 O 3.597472 4.086978 3.276894 2.879230 4.759054 11 12 13 14 15 11 H 0.000000 12 H 2.552179 0.000000 13 H 2.902373 4.183149 0.000000 14 H 1.761585 2.528822 2.302652 0.000000 15 C 5.543120 4.010795 4.999468 4.999484 0.000000 16 C 4.051179 3.578600 2.699116 3.290459 2.358719 17 C 3.585800 2.321471 3.290423 2.699127 2.358721 18 H 5.588662 4.075952 5.388279 5.388290 1.098628 19 H 4.535834 4.379066 2.500779 3.502158 3.167106 20 H 3.813397 2.566711 3.502117 2.500804 3.167097 21 H 6.551747 4.887719 5.850119 5.850138 1.098289 22 O 4.759017 2.879171 4.665380 4.053534 1.444820 23 O 5.291642 4.411541 4.053522 4.665404 1.444823 16 17 18 19 20 16 C 0.000000 17 C 1.538117 0.000000 18 H 2.947527 2.947526 0.000000 19 H 1.095436 2.283685 3.899794 0.000000 20 H 2.283676 1.095440 3.899790 2.610472 0.000000 21 H 3.159403 3.159408 1.862913 3.733605 3.733597 22 O 2.376165 1.443139 2.083764 3.190551 2.032640 23 O 1.443132 2.376163 2.083763 2.032642 3.190540 21 22 23 21 H 0.000000 22 O 2.063130 0.000000 23 O 2.063132 2.316803 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0009913 1.1201403 1.0242289 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6094688239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000234 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879950251778E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.78D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001624664 -0.001492236 0.000539679 2 6 -0.001624745 0.001492785 0.000539725 3 6 -0.040409614 0.011969950 -0.029886326 4 6 -0.003912470 0.000256404 -0.000234595 5 6 -0.003912439 -0.000256232 -0.000234489 6 6 -0.040400890 -0.011966342 -0.029881220 7 1 0.004140790 0.000919360 0.000552126 8 1 0.004140970 -0.000919151 0.000552093 9 1 -0.001309333 0.000649950 -0.000840396 10 1 -0.001823327 -0.000545084 0.002279206 11 1 -0.001823277 0.000544873 0.002278946 12 1 -0.001308864 -0.000649752 -0.000840125 13 1 0.001746142 -0.000029889 0.000045382 14 1 0.001745858 0.000030013 0.000045490 15 6 0.006501697 -0.000000305 -0.001818871 16 6 0.033695939 -0.010382240 0.031019076 17 6 0.033689021 0.010378150 0.031014507 18 1 0.000196952 0.000000031 -0.000086939 19 1 -0.000685541 0.002587699 -0.000057775 20 1 -0.000685364 -0.002587666 -0.000057862 21 1 0.000574241 -0.000000035 -0.000337324 22 8 0.006544512 -0.002470643 -0.002295310 23 8 0.006544408 0.002470360 -0.002294997 ------------------------------------------------------------------- Cartesian Forces: Max 0.040409614 RMS 0.012052821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005700 at pt 19 Maximum DWI gradient std dev = 0.001440288 at pt 36 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.83627 # 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 0.625109 0.671345 1.472398 2 6 0 0.625145 -0.671418 1.472374 3 6 0 0.863095 -1.307521 0.139550 4 6 0 2.118143 -0.771334 -0.578385 5 6 0 2.118117 0.771410 -0.578338 6 6 0 0.863025 1.307513 0.139593 7 1 0 0.348548 1.291723 2.313193 8 1 0 0.348615 -1.291839 2.313149 9 1 0 0.844908 -2.408241 0.171510 10 1 0 3.043516 -1.157717 -0.117379 11 1 0 3.043458 1.157796 -0.117271 12 1 0 0.844814 2.408235 0.171616 13 1 0 2.120459 -1.151567 -1.617860 14 1 0 2.120460 1.151706 -1.617789 15 6 0 -2.348126 -0.000020 0.317734 16 6 0 -0.429529 -0.772728 -0.822773 17 6 0 -0.429535 0.772757 -0.822735 18 1 0 -2.195037 -0.000044 1.405717 19 1 0 -0.380317 -1.293615 -1.787651 20 1 0 -0.380343 1.293679 -1.787599 21 1 0 -3.393176 -0.000022 -0.020497 22 8 0 -1.703083 1.157682 -0.255580 23 8 0 -1.703064 -1.157691 -0.255628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342762 0.000000 3 C 2.397713 1.495883 0.000000 4 C 2.918249 2.538629 1.542100 0.000000 5 C 2.538622 2.918242 2.532271 1.542744 0.000000 6 C 1.495889 2.397720 2.615034 2.532275 1.542105 7 H 1.080876 2.153464 3.427179 3.968488 3.429731 8 H 2.153463 1.080876 2.233711 3.429741 3.968479 9 H 3.350294 2.181077 1.101334 2.205206 3.506210 10 H 3.423675 2.934675 2.200612 1.103691 2.188693 11 H 2.934637 3.423628 3.301170 2.188692 1.103691 12 H 2.181075 3.350296 3.715939 3.506212 2.205204 13 H 3.887000 3.466418 2.166513 1.106839 2.185967 14 H 3.466421 3.887011 3.273684 2.185967 1.106838 15 C 3.259464 3.259496 3.471779 4.620121 4.620105 16 C 2.909539 2.527905 1.697924 2.559367 2.989081 17 C 2.527883 2.909556 2.631433 2.989078 2.559348 18 H 2.899729 2.899761 3.558770 4.809893 4.809876 19 H 3.936986 3.467830 2.293549 2.824430 3.459615 20 H 3.467825 3.937009 3.467893 3.459611 2.824425 21 H 4.338903 4.338934 4.455447 5.592924 5.592910 22 O 2.939883 3.428131 3.580311 4.292677 3.854212 23 O 3.428095 2.939900 2.600727 3.854227 4.292667 6 7 8 9 10 6 C 0.000000 7 H 2.233713 0.000000 8 H 3.427185 2.583563 0.000000 9 H 3.715935 4.303826 2.465619 0.000000 10 H 3.301202 4.378389 3.631521 2.545809 0.000000 11 H 2.200609 3.631477 4.378337 4.199242 2.315513 12 H 1.101338 2.465609 4.303827 4.816475 4.199264 13 H 3.273661 4.956058 4.314156 2.531424 1.761679 14 H 2.166520 4.314151 4.956069 4.183521 2.904600 15 C 3.471724 3.594790 3.594842 4.002046 5.531672 16 C 2.631396 3.834273 3.272459 2.299498 3.564806 17 C 1.697866 3.272429 3.834298 3.568119 4.035634 18 H 3.558724 2.993660 2.993715 4.069882 5.576958 19 H 3.467857 4.902259 4.165081 2.565517 3.811943 20 H 2.293518 4.165067 4.902287 4.363892 4.530098 21 H 4.455393 4.595130 4.595181 4.878293 6.540692 22 O 2.600677 3.290252 4.099755 4.403462 5.283028 23 O 3.580258 4.099706 3.290288 2.870275 4.748593 11 12 13 14 15 11 H 0.000000 12 H 2.545798 0.000000 13 H 2.904626 4.183501 0.000000 14 H 1.761680 2.531424 2.303273 0.000000 15 C 5.531631 4.001988 5.004082 5.004097 0.000000 16 C 4.035628 3.568092 2.697800 3.292102 2.361959 17 C 3.564774 2.299454 3.292069 2.697811 2.361958 18 H 5.576908 4.069828 5.393656 5.393665 1.098701 19 H 4.530101 4.363870 2.510556 3.501762 3.158845 20 H 3.811938 2.565496 3.501721 2.510579 3.158837 21 H 6.540655 4.878234 5.854725 5.854742 1.098421 22 O 4.748556 2.870219 4.669895 4.058957 1.443968 23 O 5.283000 4.403413 4.058946 4.669918 1.443971 16 17 18 19 20 16 C 0.000000 17 C 1.545484 0.000000 18 H 2.946222 2.946221 0.000000 19 H 1.097604 2.281091 3.894115 0.000000 20 H 2.281084 1.097607 3.894110 2.587294 0.000000 21 H 3.166058 3.166061 1.862693 3.724719 3.724711 22 O 2.381204 1.446291 2.083808 3.178964 2.028600 23 O 1.446285 2.381201 2.083807 2.028602 3.178953 21 22 23 21 H 0.000000 22 O 2.062028 0.000000 23 O 2.062029 2.315374 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072332 1.1252359 1.0279782 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0171796491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953022705812E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.92D-09 Max=3.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001100253 -0.001018216 -0.000322240 2 6 -0.001100512 0.001018886 -0.000322551 3 6 -0.035853177 0.010140944 -0.025523033 4 6 -0.004657767 0.000242826 -0.000054049 5 6 -0.004657396 -0.000242639 -0.000053901 6 6 -0.035843582 -0.010136922 -0.025517199 7 1 0.003976113 0.000830078 0.000405698 8 1 0.003976291 -0.000829898 0.000405612 9 1 -0.001363338 0.000559820 -0.000857251 10 1 -0.001867871 -0.000471247 0.002293105 11 1 -0.001867726 0.000471002 0.002292770 12 1 -0.001362849 -0.000559590 -0.000856966 13 1 0.001670784 -0.000092358 0.000118358 14 1 0.001670464 0.000092475 0.000118460 15 6 0.006592297 -0.000000379 -0.001734053 16 6 0.028703895 -0.007975494 0.026965407 17 6 0.028696699 0.007971238 0.026960344 18 1 0.000223762 0.000000037 -0.000086465 19 1 -0.000312777 0.002324521 0.000103402 20 1 -0.000312685 -0.002324568 0.000103218 21 1 0.000588441 -0.000000052 -0.000336398 22 8 0.007100556 -0.002282092 -0.002051364 23 8 0.007100632 0.002281626 -0.002050904 ------------------------------------------------------------------- Cartesian Forces: Max 0.035853177 RMS 0.010491892 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 = 0.000006139 at pt 19 Maximum DWI gradient std dev = 0.001655671 at pt 36 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 3.09410 # 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 0.624742 0.670940 1.472065 2 6 0 0.624778 -0.671012 1.472041 3 6 0 0.847579 -1.303284 0.128740 4 6 0 2.115805 -0.771227 -0.578342 5 6 0 2.115779 0.771303 -0.578295 6 6 0 0.847514 1.303278 0.128785 7 1 0 0.369944 1.296196 2.315345 8 1 0 0.370011 -1.296312 2.315299 9 1 0 0.837287 -2.405494 0.166807 10 1 0 3.033283 -1.160095 -0.104688 11 1 0 3.033226 1.160172 -0.104582 12 1 0 0.837196 2.405489 0.166915 13 1 0 2.129415 -1.152279 -1.617065 14 1 0 2.129413 1.152419 -1.616994 15 6 0 -2.345051 -0.000020 0.316954 16 6 0 -0.417420 -0.775887 -0.811261 17 6 0 -0.417430 0.775914 -0.811225 18 1 0 -2.193706 -0.000044 1.405248 19 1 0 -0.381193 -1.281674 -1.787112 20 1 0 -0.381219 1.281737 -1.787062 21 1 0 -3.389891 -0.000022 -0.022346 22 8 0 -1.700530 1.156932 -0.256247 23 8 0 -1.700510 -1.156941 -0.256295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341952 0.000000 3 C 2.398278 1.501288 0.000000 4 C 2.916725 2.537179 1.546430 0.000000 5 C 2.537172 2.916717 2.532220 1.542531 0.000000 6 C 1.501293 2.398285 2.606562 2.532225 1.546434 7 H 1.080273 2.155461 3.430258 3.961779 3.420030 8 H 2.155460 1.080273 2.238116 3.420039 3.961771 9 H 3.348630 2.181106 1.102916 2.204696 3.504534 10 H 3.411731 2.919961 2.202792 1.103328 2.190072 11 H 2.919925 3.411686 3.301531 2.190072 1.103328 12 H 2.181105 3.348633 3.708984 3.504537 2.204694 13 H 3.889844 3.469600 2.171115 1.106495 2.186183 14 H 3.469603 3.889854 3.274318 2.186183 1.106494 15 C 3.256399 3.256430 3.453521 4.614710 4.614695 16 C 2.897065 2.512100 1.661918 2.543915 2.977443 17 C 2.512082 2.897085 2.608993 2.977442 2.543899 18 H 2.897987 2.898019 3.546452 4.806374 4.806358 19 H 3.930247 3.465107 2.276145 2.820759 3.451206 20 H 3.465103 3.930269 3.444208 3.451202 2.820754 21 H 4.335981 4.336011 4.435929 5.587179 5.587166 22 O 2.937710 3.425700 3.562827 4.287885 3.849239 23 O 3.425664 2.937727 2.581168 3.849253 4.287875 6 7 8 9 10 6 C 0.000000 7 H 2.238116 0.000000 8 H 3.430265 2.592508 0.000000 9 H 3.708982 4.305478 2.462652 0.000000 10 H 3.301561 4.356983 3.601099 2.539119 0.000000 11 H 2.202788 3.601058 4.356932 4.196400 2.320267 12 H 1.102919 2.462642 4.305479 4.810984 4.196422 13 H 3.274297 4.955261 4.310422 2.534234 1.761909 14 H 2.171122 4.310417 4.955270 4.184528 2.907193 15 C 3.453471 3.611777 3.611829 3.992007 5.518155 16 C 2.608960 3.832641 3.265925 2.277395 3.543193 17 C 1.661871 3.265898 3.832667 3.556996 4.019297 18 H 3.546409 3.013439 3.013494 4.062862 5.563006 19 H 3.444178 4.903037 4.170647 2.562316 3.808409 20 H 2.276119 4.170634 4.903065 4.347187 4.522361 21 H 4.435880 4.613170 4.613221 4.867351 6.527612 22 O 2.581123 3.304442 4.113198 4.394357 5.272625 23 O 3.562779 4.113149 3.304478 2.859775 4.736222 11 12 13 14 15 11 H 0.000000 12 H 2.539108 0.000000 13 H 2.907217 4.184510 0.000000 14 H 1.761910 2.534234 2.304697 0.000000 15 C 5.518115 3.991953 5.008889 5.008902 0.000000 16 C 4.019289 3.556972 2.697658 3.294530 2.364444 17 C 3.543166 2.277358 3.294499 2.697670 2.364442 18 H 5.562958 4.062810 5.399203 5.399210 1.098766 19 H 4.522364 4.347168 2.519685 3.500984 3.150630 20 H 3.808405 2.562299 3.500944 2.519706 3.150622 21 H 6.527576 4.867296 5.859484 5.859500 1.098552 22 O 4.736186 2.859723 4.674693 4.064495 1.443089 23 O 5.272598 4.394311 4.064485 4.674715 1.443092 16 17 18 19 20 16 C 0.000000 17 C 1.551801 0.000000 18 H 2.944492 2.944490 0.000000 19 H 1.099736 2.277573 3.888308 0.000000 20 H 2.277568 1.099738 3.888304 2.563411 0.000000 21 H 3.171740 3.171740 1.862493 3.716086 3.716078 22 O 2.385414 1.448973 2.083838 3.167175 2.024735 23 O 1.448968 2.385409 2.083837 2.024736 3.167164 21 22 23 21 H 0.000000 22 O 2.060872 0.000000 23 O 2.060874 2.313873 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136836 1.1307575 1.0320288 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4637578960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101546964060 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494375 -0.000638557 -0.000979655 2 6 -0.000494867 0.000639347 -0.000980351 3 6 -0.029972783 0.007768518 -0.020340017 4 6 -0.005230779 0.000194030 0.000232284 5 6 -0.005230033 -0.000193822 0.000232474 6 6 -0.029963053 -0.007764361 -0.020333961 7 1 0.003708361 0.000705406 0.000265711 8 1 0.003708517 -0.000705263 0.000265565 9 1 -0.001355120 0.000427194 -0.000818882 10 1 -0.001837515 -0.000364132 0.002219598 11 1 -0.001837262 0.000363860 0.002219194 12 1 -0.001354626 -0.000426946 -0.000818591 13 1 0.001530530 -0.000150962 0.000197298 14 1 0.001530190 0.000151065 0.000197383 15 6 0.006507961 -0.000000464 -0.001590092 16 6 0.022628194 -0.005464073 0.021805434 17 6 0.022621431 0.005459999 0.021800382 18 1 0.000251438 0.000000041 -0.000083448 19 1 -0.000027543 0.002005081 0.000165445 20 1 -0.000027521 -0.002005212 0.000165196 21 1 0.000586674 -0.000000069 -0.000323664 22 8 0.007375962 -0.001984220 -0.001748963 23 8 0.007376220 0.001983539 -0.001748339 ------------------------------------------------------------------- Cartesian Forces: Max 0.029972783 RMS 0.008570472 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 = 0.000006559 at pt 19 Maximum DWI gradient std dev = 0.002175243 at pt 36 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 3.35190 # 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 0.624675 0.670630 1.471325 2 6 0 0.624711 -0.670703 1.471301 3 6 0 0.831918 -1.299506 0.118428 4 6 0 2.112594 -0.771134 -0.578077 5 6 0 2.112569 0.771210 -0.578030 6 6 0 0.831859 1.299503 0.118477 7 1 0 0.394476 1.300857 2.317228 8 1 0 0.394544 -1.300972 2.317181 9 1 0 0.828034 -2.403100 0.161393 10 1 0 3.021049 -1.162217 -0.089616 11 1 0 3.020994 1.162293 -0.089513 12 1 0 0.827946 2.403096 0.161503 13 1 0 2.139409 -1.153566 -1.615541 14 1 0 2.139405 1.153706 -1.615469 15 6 0 -2.341304 -0.000021 0.316084 16 6 0 -0.406070 -0.778375 -0.800171 17 6 0 -0.406083 0.778400 -0.800138 18 1 0 -2.191832 -0.000043 1.404694 19 1 0 -0.380651 -1.269141 -1.786332 20 1 0 -0.380676 1.269203 -1.786283 21 1 0 -3.385854 -0.000023 -0.024517 22 8 0 -1.697286 1.156153 -0.256936 23 8 0 -1.697266 -1.156163 -0.256983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341333 0.000000 3 C 2.398899 1.506185 0.000000 4 C 2.914213 2.534528 1.550621 0.000000 5 C 2.534521 2.914205 2.532387 1.542345 0.000000 6 C 1.506188 2.398906 2.599009 2.532392 1.550623 7 H 1.079689 2.157695 3.433361 3.953210 3.408062 8 H 2.157695 1.079690 2.241833 3.408070 3.953200 9 H 3.347401 2.181375 1.104436 2.204591 3.503287 10 H 3.396833 2.901807 2.203276 1.103100 2.191353 11 H 2.901774 3.396790 3.300870 2.191352 1.103101 12 H 2.181374 3.347404 3.702855 3.503290 2.204590 13 H 3.892409 3.472184 2.176575 1.106031 2.186758 14 H 3.472185 3.892417 3.276304 2.186759 1.106030 15 C 3.252905 3.252936 3.434687 4.607749 4.607735 16 C 2.884744 2.496736 1.627273 2.528448 2.965485 17 C 2.496722 2.884765 2.587297 2.965485 2.528436 18 H 2.896024 2.896055 3.533574 4.801463 4.801446 19 H 3.922464 3.461366 2.258175 2.814988 3.440809 20 H 3.461363 3.922485 3.420026 3.440804 2.814985 21 H 4.332628 4.332657 4.415733 5.579783 5.579770 22 O 2.934982 3.422846 3.545142 4.281677 3.842691 23 O 3.422811 2.934999 2.560909 3.842705 4.281668 6 7 8 9 10 6 C 0.000000 7 H 2.241832 0.000000 8 H 3.433367 2.601829 0.000000 9 H 3.702853 4.307539 2.459679 0.000000 10 H 3.300898 4.331111 3.565173 2.532215 0.000000 11 H 2.203270 3.565137 4.331061 4.193334 2.324510 12 H 1.104439 2.459670 4.307541 4.806196 4.193355 13 H 3.276286 4.953348 4.304949 2.537427 1.762331 14 H 2.176581 4.304943 4.953355 4.186622 2.910159 15 C 3.434643 3.630614 3.630665 3.980379 5.501830 16 C 2.587269 3.831743 3.260671 2.255515 3.520990 17 C 1.627238 3.260649 3.831771 3.545353 4.002009 18 H 3.533536 3.035465 3.035521 4.054635 5.545966 19 H 3.420001 4.903561 4.176214 2.557423 3.802872 20 H 2.258157 4.176202 4.903589 4.328998 4.512451 21 H 4.415690 4.633245 4.633296 4.854502 6.511785 22 O 2.560870 3.320049 4.127868 4.384121 5.259803 23 O 3.545100 4.127820 3.320085 2.847284 4.721287 11 12 13 14 15 11 H 0.000000 12 H 2.532205 0.000000 13 H 2.910181 4.186605 0.000000 14 H 1.762332 2.537426 2.307272 0.000000 15 C 5.501793 3.980329 5.013844 5.013855 0.000000 16 C 4.001999 3.545331 2.699085 3.298043 2.365797 17 C 3.520968 2.255487 3.298015 2.699097 2.365793 18 H 5.545920 4.054585 5.404820 5.404825 1.098823 19 H 4.512455 4.328983 2.528483 3.500009 3.142448 20 H 3.802870 2.557411 3.499969 2.528502 3.142442 21 H 6.511752 4.854451 5.864346 5.864359 1.098678 22 O 4.721253 2.847236 4.679833 4.070112 1.442169 23 O 5.259777 4.384079 4.070105 4.679853 1.442171 16 17 18 19 20 16 C 0.000000 17 C 1.556775 0.000000 18 H 2.942138 2.942135 0.000000 19 H 1.101821 2.272806 3.882477 0.000000 20 H 2.272804 1.101823 3.882474 2.538344 0.000000 21 H 3.175939 3.175936 1.862346 3.707546 3.707540 22 O 2.388460 1.450852 2.083837 3.155096 2.021174 23 O 1.450849 2.388452 2.083837 2.021175 3.155086 21 22 23 21 H 0.000000 22 O 2.059618 0.000000 23 O 2.059619 2.312316 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202244 1.1368459 1.0364822 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9547130777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106514672464 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223587 -0.000324573 -0.001371672 2 6 0.000222821 0.000325476 -0.001372727 3 6 -0.022829972 0.004910851 -0.014433662 4 6 -0.005531406 0.000098487 0.000655174 5 6 -0.005530296 -0.000098262 0.000655385 6 6 -0.022821223 -0.004907016 -0.014428164 7 1 0.003304115 0.000532857 0.000138981 8 1 0.003304226 -0.000532757 0.000138774 9 1 -0.001267638 0.000256411 -0.000714518 10 1 -0.001702650 -0.000219585 0.002025975 11 1 -0.001702293 0.000219305 0.002025523 12 1 -0.001267167 -0.000256176 -0.000714241 13 1 0.001309362 -0.000197292 0.000278949 14 1 0.001309025 0.000197373 0.000279005 15 6 0.006165995 -0.000000548 -0.001361310 16 6 0.015615882 -0.002952138 0.015530923 17 6 0.015610552 0.002948751 0.015526648 18 1 0.000279295 0.000000041 -0.000076232 19 1 0.000152946 0.001616353 0.000130844 20 1 0.000152932 -0.001616545 0.000130584 21 1 0.000560054 -0.000000085 -0.000291376 22 8 0.007220724 -0.001541219 -0.001376834 23 8 0.007221128 0.001540292 -0.001376031 ------------------------------------------------------------------- Cartesian Forces: Max 0.022829972 RMS 0.006328153 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 = 0.000006690 at pt 19 Maximum DWI gradient std dev = 0.003330113 at pt 73 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.60957 # 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 0.625253 0.670423 1.470083 2 6 0 0.625288 -0.670494 1.470058 3 6 0 0.816199 -1.296691 0.108994 4 6 0 2.107976 -0.771104 -0.577269 5 6 0 2.107952 0.771180 -0.577222 6 6 0 0.816146 1.296691 0.109047 7 1 0 0.424072 1.305593 2.319028 8 1 0 0.424141 -1.305706 2.318979 9 1 0 0.816357 -2.401520 0.155194 10 1 0 3.006014 -1.163627 -0.071027 11 1 0 3.005962 1.163700 -0.070928 12 1 0 0.816274 2.401519 0.155307 13 1 0 2.150785 -1.155751 -1.612710 14 1 0 2.150778 1.155892 -1.612637 15 6 0 -2.336465 -0.000021 0.315102 16 6 0 -0.396136 -0.779899 -0.790186 17 6 0 -0.396152 0.779921 -0.790156 18 1 0 -2.188912 -0.000043 1.404020 19 1 0 -0.378710 -1.255787 -1.785996 20 1 0 -0.378736 1.255847 -1.785950 21 1 0 -3.380620 -0.000024 -0.027094 22 8 0 -1.693009 1.155395 -0.257646 23 8 0 -1.692989 -1.155406 -0.257693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340917 0.000000 3 C 2.399700 1.510319 0.000000 4 C 2.910003 2.529828 1.554313 0.000000 5 C 2.529823 2.909995 2.532905 1.542283 0.000000 6 C 1.510322 2.399708 2.593383 2.532910 1.554313 7 H 1.079177 2.160129 3.436553 3.941667 3.392538 8 H 2.160129 1.079177 2.244510 3.392544 3.941656 9 H 3.346982 2.182161 1.105794 2.205230 3.502952 10 H 3.377393 2.878537 2.201228 1.103099 2.192311 11 H 2.878509 3.377353 3.298630 2.192310 1.103099 12 H 2.182160 3.346986 3.698501 3.502956 2.205229 13 H 3.894325 3.473625 2.182945 1.105407 2.187952 14 H 3.473625 3.894331 3.280287 2.187952 1.105406 15 C 3.248884 3.248913 3.415132 4.598255 4.598243 16 C 2.873235 2.482736 1.595416 2.513163 2.953244 17 C 2.482728 2.873258 2.567214 2.953246 2.513156 18 H 2.893685 2.893716 3.519813 4.794089 4.794074 19 H 3.914112 3.457234 2.240640 2.807054 3.428296 20 H 3.457233 3.914133 3.396193 3.428290 2.807052 21 H 4.328747 4.328775 4.394673 5.569734 5.569723 22 O 2.931652 3.419552 3.527504 4.273295 3.833674 23 O 3.419518 2.931667 2.539773 3.833687 4.273287 6 7 8 9 10 6 C 0.000000 7 H 2.244508 0.000000 8 H 3.436560 2.611299 0.000000 9 H 3.698500 4.310308 2.456951 0.000000 10 H 3.298654 4.298352 3.521134 2.525500 0.000000 11 H 2.201221 3.521105 4.298305 4.190024 2.327327 12 H 1.105796 2.456943 4.310310 4.803040 4.190043 13 H 3.280272 4.949577 4.296739 2.541284 1.763027 14 H 2.182949 4.296733 4.949581 4.190596 2.913445 15 C 3.415095 3.652521 3.652572 3.966492 5.481346 16 C 2.567191 3.832652 3.258256 2.234623 3.498437 17 C 1.595394 3.258239 3.832681 3.533474 3.983624 18 H 3.519780 3.060982 3.061038 4.044540 5.524215 19 H 3.396176 4.904727 4.183047 2.551296 3.795520 20 H 2.240630 4.183039 4.904753 4.309596 4.500149 21 H 4.394638 4.656673 4.656723 4.838908 6.491917 22 O 2.539742 3.338239 4.144677 4.372529 5.243426 23 O 3.527469 4.144629 3.338273 2.831977 4.702717 11 12 13 14 15 11 H 0.000000 12 H 2.525493 0.000000 13 H 2.913464 4.190582 0.000000 14 H 1.763028 2.541282 2.311644 0.000000 15 C 5.481313 3.966446 5.018723 5.018732 0.000000 16 C 3.983614 3.533456 2.702706 3.303102 2.365322 17 C 3.498422 2.234604 3.303076 2.702718 2.365316 18 H 5.524173 4.044494 5.410110 5.410113 1.098869 19 H 4.500153 4.309586 2.537397 3.499223 3.134384 20 H 3.795520 2.551292 3.499185 2.537414 3.134378 21 H 6.491887 4.838863 5.869099 5.869110 1.098798 22 O 4.702687 2.831935 4.685334 4.075623 1.441202 23 O 5.243403 4.372492 4.075619 4.685352 1.441204 16 17 18 19 20 16 C 0.000000 17 C 1.559820 0.000000 18 H 2.938836 2.938833 0.000000 19 H 1.103817 2.266298 3.876845 0.000000 20 H 2.266298 1.103818 3.876842 2.511633 0.000000 21 H 3.177681 3.177676 1.862325 3.698937 3.698931 22 O 2.389737 1.451340 2.083768 3.142775 2.018197 23 O 1.451338 2.389727 2.083768 2.018197 3.142765 21 22 23 21 H 0.000000 22 O 2.058197 0.000000 23 O 2.058198 2.310801 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265189 1.1437375 1.0415000 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4951050843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000464 0.000000 0.000356 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110045610768 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.30D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.10D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001074666 -0.000060208 -0.001396710 2 6 0.001073635 0.000061187 -0.001397993 3 6 -0.014836465 0.001833403 -0.008211077 4 6 -0.005370715 -0.000053593 0.001241726 5 6 -0.005369368 0.000053804 0.001241893 6 6 -0.014830079 -0.001830503 -0.008207081 7 1 0.002707856 0.000295271 0.000029427 8 1 0.002707883 -0.000295210 0.000029182 9 1 -0.001076932 0.000066941 -0.000531554 10 1 -0.001419331 -0.000040601 0.001659369 11 1 -0.001418908 0.000040353 0.001658926 12 1 -0.001076533 -0.000066760 -0.000531327 13 1 0.000984042 -0.000213451 0.000354903 14 1 0.000983754 0.000213499 0.000354914 15 6 0.005418205 -0.000000602 -0.001003470 16 6 0.008242294 -0.000751115 0.008405963 17 6 0.008239493 0.000749024 0.008403393 18 1 0.000304088 0.000000032 -0.000061678 19 1 0.000209685 0.001135849 0.000016103 20 1 0.000209690 -0.001136044 0.000015914 21 1 0.000492068 -0.000000092 -0.000224216 22 8 0.006375256 -0.000908756 -0.000923790 23 8 0.006375715 0.000907573 -0.000922817 ------------------------------------------------------------------- Cartesian Forces: Max 0.014836465 RMS 0.003945963 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 = 0.000005908 at pt 28 Maximum DWI gradient std dev = 0.006055921 at pt 73 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 = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86676 # 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 0.627506 0.670359 1.468259 2 6 0 0.627540 -0.670429 1.468232 3 6 0 0.800898 -1.295995 0.101447 4 6 0 2.100966 -0.771281 -0.574974 5 6 0 2.100944 0.771358 -0.574927 6 6 0 0.800852 1.295998 0.101504 7 1 0 0.461448 1.309621 2.321310 8 1 0 0.461516 -1.309735 2.321257 9 1 0 0.801029 -2.401763 0.148555 10 1 0 2.987547 -1.163116 -0.047652 11 1 0 2.987501 1.163185 -0.047560 12 1 0 0.800951 2.401765 0.148671 13 1 0 2.163394 -1.159283 -1.607294 14 1 0 2.163384 1.159424 -1.607222 15 6 0 -2.329817 -0.000022 0.314093 16 6 0 -0.389177 -0.780033 -0.783467 17 6 0 -0.389195 0.780054 -0.783439 18 1 0 -2.183675 -0.000043 1.403233 19 1 0 -0.375718 -1.242292 -1.787612 20 1 0 -0.375743 1.242349 -1.787568 21 1 0 -3.373527 -0.000025 -0.029779 22 8 0 -1.687276 1.154898 -0.258328 23 8 0 -1.687255 -1.154910 -0.258374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340788 0.000000 3 C 2.400997 1.513105 0.000000 4 C 2.902449 2.521080 1.556614 0.000000 5 C 2.521077 2.902441 2.534077 1.542639 0.000000 6 C 1.513106 2.401003 2.591992 2.534080 1.556614 7 H 1.078855 2.162390 3.439804 3.925129 3.371329 8 H 2.162390 1.078855 2.245646 3.371333 3.925118 9 H 3.348084 2.183841 1.106772 2.207216 3.504554 10 H 3.351031 2.847855 2.195751 1.103462 2.192321 11 H 2.847834 3.350997 3.294086 2.192320 1.103462 12 H 2.183841 3.348087 3.698061 3.504557 2.207216 13 H 3.894299 3.472274 2.189722 1.104594 2.190218 14 H 3.472273 3.894303 3.287096 2.190218 1.104593 15 C 3.244576 3.244602 3.395016 4.584443 4.584432 16 C 2.864882 2.473029 1.570212 2.498871 2.941258 17 C 2.473026 2.864904 2.551337 2.941258 2.498868 18 H 2.890745 2.890774 3.504542 4.781868 4.781855 19 H 3.907095 3.454573 2.226175 2.797554 3.414563 20 H 3.454575 3.907113 3.375804 3.414554 2.797554 21 H 4.324558 4.324583 4.372937 5.555371 5.555362 22 O 2.928156 3.416314 3.511028 4.261597 3.820726 23 O 3.416283 2.928167 2.517991 3.820737 4.261592 6 7 8 9 10 6 C 0.000000 7 H 2.245644 0.000000 8 H 3.439810 2.619356 0.000000 9 H 3.698060 4.313995 2.455286 0.000000 10 H 3.294104 4.255301 3.466130 2.520636 0.000000 11 H 2.195745 3.466112 4.255259 4.186643 2.326300 12 H 1.106772 2.455280 4.313997 4.803528 4.186659 13 H 3.287083 4.942271 4.283987 2.546135 1.764008 14 H 2.189724 4.283982 4.942271 4.197716 2.916452 15 C 3.394988 3.679028 3.679076 3.949425 5.455089 16 C 2.551322 3.837949 3.262449 2.217039 3.477130 17 C 1.570202 3.262438 3.837976 3.522670 3.964804 18 H 3.504514 3.091078 3.091133 4.031245 5.495393 19 H 3.375795 4.908803 4.193843 2.545162 3.787517 20 H 2.226173 4.193840 4.908827 4.291028 4.486122 21 H 4.372911 4.685064 4.685111 4.819446 6.466557 22 O 2.517969 3.360875 4.164851 4.359708 5.222216 23 O 3.511002 4.164806 3.360905 2.812790 4.679556 11 12 13 14 15 11 H 0.000000 12 H 2.520633 0.000000 13 H 2.916466 4.197704 0.000000 14 H 1.764009 2.546133 2.318707 0.000000 15 C 5.455063 3.949386 5.022406 5.022411 0.000000 16 C 3.964796 3.522658 2.708900 3.309929 2.362020 17 C 3.477123 2.217030 3.309906 2.708911 2.362013 18 H 5.495358 4.031203 5.413329 5.413328 1.098901 19 H 4.486128 4.291024 2.546860 3.499688 3.127123 20 H 3.787520 2.545166 3.499651 2.546874 3.127118 21 H 6.466533 4.819409 5.872813 5.872821 1.098899 22 O 4.679533 2.812756 4.690715 4.080087 1.440266 23 O 5.222198 4.359677 4.080087 4.690730 1.440267 16 17 18 19 20 16 C 0.000000 17 C 1.560086 0.000000 18 H 2.934325 2.934322 0.000000 19 H 1.105519 2.257970 3.872129 0.000000 20 H 2.257970 1.105519 3.872127 2.484641 0.000000 21 H 3.175343 3.175337 1.862598 3.690537 3.690532 22 O 2.388470 1.449574 2.083527 3.131360 2.016517 23 O 1.449574 2.388459 2.083528 2.016516 3.131350 21 22 23 21 H 0.000000 22 O 2.056581 0.000000 23 O 2.056581 2.309808 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313800 1.1516196 1.0471735 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0634279235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000580 0.000000 0.000476 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112169090421 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001930649 0.000133609 -0.000934787 2 6 0.001929453 -0.000132667 -0.000935966 3 6 -0.007453663 -0.000587579 -0.002942644 4 6 -0.004395450 -0.000227733 0.001888394 5 6 -0.004394221 0.000227847 0.001888400 6 6 -0.007450444 0.000589090 -0.002940667 7 1 0.001869338 0.000003671 -0.000069985 8 1 0.001869244 -0.000003629 -0.000070196 9 1 -0.000766404 -0.000076491 -0.000277456 10 1 -0.000954727 0.000121709 0.001075758 11 1 -0.000954347 -0.000121860 0.001075442 12 1 -0.000766141 0.000076586 -0.000277321 13 1 0.000550905 -0.000162055 0.000394538 14 1 0.000550735 0.000162063 0.000394490 15 6 0.004068585 -0.000000559 -0.000470355 16 6 0.002230809 0.000414186 0.001722419 17 6 0.002230716 -0.000414688 0.001721999 18 1 0.000313288 0.000000011 -0.000034982 19 1 0.000134530 0.000566015 -0.000119065 20 1 0.000134606 -0.000566102 -0.000119107 21 1 0.000358122 -0.000000077 -0.000097378 22 8 0.004482030 -0.000129772 -0.000436289 23 8 0.004482387 0.000128426 -0.000435240 ------------------------------------------------------------------- Cartesian Forces: Max 0.007453663 RMS 0.001986108 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 = 0.000003540 at pt 33 Maximum DWI gradient std dev = 0.012528007 at pt 49 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 = 0.25523 NET REACTION COORDINATE UP TO THIS POINT = 4.12200 # 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 0.633390 0.670460 1.466367 2 6 0 0.633420 -0.670528 1.466337 3 6 0 0.787494 -1.298478 0.097311 4 6 0 2.091543 -0.771885 -0.569412 5 6 0 2.091523 0.771961 -0.569365 6 6 0 0.787454 1.298484 0.097371 7 1 0 0.504165 1.310805 2.324815 8 1 0 0.504228 -1.310917 2.324757 9 1 0 0.782626 -2.404623 0.143597 10 1 0 2.968708 -1.159645 -0.022507 11 1 0 2.968670 1.159710 -0.022423 12 1 0 0.782554 2.404626 0.143715 13 1 0 2.173941 -1.163246 -1.598153 14 1 0 2.173927 1.163387 -1.598081 15 6 0 -2.321359 -0.000023 0.313743 16 6 0 -0.387109 -0.779235 -0.784320 17 6 0 -0.387127 0.779256 -0.784292 18 1 0 -2.173922 -0.000043 1.402750 19 1 0 -0.373646 -1.233312 -1.793121 20 1 0 -0.373668 1.233370 -1.793076 21 1 0 -3.365198 -0.000027 -0.029890 22 8 0 -1.681000 1.155245 -0.258911 23 8 0 -1.680979 -1.155259 -0.258955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340988 0.000000 3 C 2.403077 1.514033 0.000000 4 C 2.889804 2.506127 1.556394 0.000000 5 C 2.506124 2.889797 2.536073 1.543846 0.000000 6 C 1.514034 2.403082 2.596962 2.536075 1.556393 7 H 1.078737 2.163186 3.442443 3.903065 3.344598 8 H 2.163186 1.078737 2.245420 3.344599 3.903054 9 H 3.350840 2.186090 1.107123 2.210764 3.508876 10 H 3.319600 2.812377 2.188909 1.104029 2.190801 11 H 2.812364 3.319574 3.288549 2.190801 1.104030 12 H 2.186090 3.350842 3.703398 3.508878 2.210764 13 H 3.889352 3.465123 2.194338 1.103749 2.193223 14 H 3.465123 3.889353 3.295046 2.193223 1.103749 15 C 3.241702 3.241723 3.376062 4.566118 4.566110 16 C 2.865070 2.473612 1.557748 2.487962 2.931899 17 C 2.473612 2.865086 2.544393 2.931896 2.487961 18 H 2.886974 2.886999 3.487132 4.762285 4.762274 19 H 3.906755 3.457597 2.219510 2.790616 3.405254 20 H 3.457601 3.906767 3.366320 3.405241 2.790615 21 H 4.321694 4.321714 4.352815 5.537406 5.537400 22 O 2.927114 3.415621 3.498730 4.247625 3.804631 23 O 3.415594 2.927121 2.498158 3.804639 4.247623 6 7 8 9 10 6 C 0.000000 7 H 2.245419 0.000000 8 H 3.442447 2.621723 0.000000 9 H 3.703398 4.317367 2.455842 0.000000 10 H 3.288562 4.205594 3.406787 2.521213 0.000000 11 H 2.188907 3.406779 4.205559 4.184593 2.319356 12 H 1.107124 2.455838 4.317369 4.809249 4.184606 13 H 3.295036 4.929377 4.266026 2.551561 1.764745 14 H 2.194338 4.266023 4.929375 4.207120 2.917291 15 C 3.376041 3.707596 3.707636 3.930111 5.426103 16 C 2.544384 3.850890 3.277732 2.207079 3.462164 17 C 1.557744 3.277726 3.850912 3.516586 3.949845 18 H 3.487109 3.121006 3.121054 4.013558 5.461014 19 H 3.366319 4.919399 4.211129 2.541616 3.783098 20 H 2.219512 4.211130 4.919416 4.280503 4.475814 21 H 4.352797 4.715388 4.715427 4.797564 6.439187 22 O 2.498143 3.387445 4.187185 4.347887 5.199460 23 O 3.498711 4.187146 3.387466 2.791470 4.655697 11 12 13 14 15 11 H 0.000000 12 H 2.521213 0.000000 13 H 2.917301 4.207110 0.000000 14 H 1.764746 2.551558 2.326633 0.000000 15 C 5.426084 3.930079 5.021569 5.021573 0.000000 16 C 3.949842 3.516580 2.714548 3.315856 2.356742 17 C 3.462161 2.207075 3.315834 2.714555 2.356737 18 H 5.460988 4.013521 5.409471 5.409469 1.098942 19 H 4.475824 4.280505 2.555998 3.503190 3.123053 20 H 3.783102 2.541624 3.503152 2.556005 3.123050 21 H 6.439171 4.797535 5.873209 5.873216 1.098946 22 O 4.655682 2.791444 4.693564 4.080920 1.439665 23 O 5.199448 4.347864 4.080922 4.693579 1.439666 16 17 18 19 20 16 C 0.000000 17 C 1.558490 0.000000 18 H 2.929695 2.929692 0.000000 19 H 1.106367 2.251299 3.869824 0.000000 20 H 2.251299 1.106367 3.869822 2.466681 0.000000 21 H 3.169438 3.169434 1.863221 3.685018 3.685016 22 O 2.385879 1.446202 2.082973 3.125408 2.017147 23 O 1.446202 2.385870 2.082974 2.017146 3.125402 21 22 23 21 H 0.000000 22 O 2.055146 0.000000 23 O 2.055146 2.310503 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322280 1.1593891 1.0526304 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5237742818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000621 0.000000 0.000615 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113279371636 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002084920 0.000169003 -0.000246950 2 6 0.002083811 -0.000168299 -0.000247654 3 6 -0.003200991 -0.000957220 -0.000591860 4 6 -0.002522140 -0.000249233 0.001959770 5 6 -0.002521454 0.000249194 0.001959631 6 6 -0.003199719 0.000957780 -0.000591083 7 1 0.000987619 -0.000160042 -0.000141236 8 1 0.000987436 0.000160065 -0.000141317 9 1 -0.000421591 -0.000071501 -0.000071211 10 1 -0.000451667 0.000117259 0.000481324 11 1 -0.000451462 -0.000117306 0.000481200 12 1 -0.000421462 0.000071537 -0.000071163 13 1 0.000177115 -0.000044274 0.000315811 14 1 0.000177072 0.000044258 0.000315738 15 6 0.002371313 -0.000000387 0.000123507 16 6 -0.000045439 0.000202527 -0.001411333 17 6 -0.000044792 -0.000202235 -0.001410780 18 1 0.000284709 -0.000000005 -0.000000512 19 1 0.000016643 0.000113659 -0.000151226 20 1 0.000016746 -0.000113601 -0.000151170 21 1 0.000180229 -0.000000043 0.000068619 22 8 0.001956431 0.000288203 -0.000239480 23 8 0.001956673 -0.000289341 -0.000238625 ------------------------------------------------------------------- Cartesian Forces: Max 0.003200991 RMS 0.001034382 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 = 0.000000570 at pt 24 Maximum DWI gradient std dev = 0.022133800 at pt 36 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 = 0.25318 NET REACTION COORDINATE UP TO THIS POINT = 4.37518 # 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 0.642655 0.670572 1.465411 2 6 0 0.642680 -0.670637 1.465379 3 6 0 0.776148 -1.301490 0.095334 4 6 0 2.083027 -0.772678 -0.560724 5 6 0 2.083009 0.772754 -0.560678 6 6 0 0.776112 1.301497 0.095398 7 1 0 0.544198 1.309840 2.328544 8 1 0 0.544250 -1.309950 2.328482 9 1 0 0.764648 -2.407623 0.141291 10 1 0 2.954215 -1.156657 -0.001139 11 1 0 2.954183 1.156720 -0.001061 12 1 0 0.764582 2.407628 0.141411 13 1 0 2.180184 -1.164925 -1.587221 14 1 0 2.180169 1.165064 -1.587151 15 6 0 -2.312342 -0.000025 0.315882 16 6 0 -0.388239 -0.778960 -0.791587 17 6 0 -0.388255 0.778982 -0.791556 18 1 0 -2.156795 -0.000043 1.403866 19 1 0 -0.374113 -1.231780 -1.800963 20 1 0 -0.374130 1.231843 -1.800914 21 1 0 -3.358421 -0.000029 -0.020834 22 8 0 -1.677180 1.156001 -0.260532 23 8 0 -1.677157 -1.156018 -0.260574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341208 0.000000 3 C 2.404986 1.514204 0.000000 4 C 2.874519 2.487992 1.554988 0.000000 5 C 2.487991 2.874514 2.537859 1.545431 0.000000 6 C 1.514204 2.404988 2.602987 2.537858 1.554987 7 H 1.078590 2.162646 3.443845 3.879786 3.317229 8 H 2.162646 1.078590 2.245172 3.317228 3.879778 9 H 3.353127 2.187512 1.107147 2.214496 3.513635 10 H 3.291329 2.780303 2.185009 1.104330 2.189683 11 H 2.780295 3.291310 3.285715 2.189683 1.104330 12 H 2.187512 3.353128 3.709422 3.513635 2.214496 13 H 3.879639 3.453492 2.195668 1.103174 2.194956 14 H 3.453491 3.879640 3.299381 2.194956 1.103174 15 C 3.240852 3.240867 3.358753 4.548043 4.548039 16 C 2.873660 2.483632 1.554176 2.482034 2.927150 17 C 2.483632 2.873670 2.543771 2.927143 2.482033 18 H 2.879311 2.879330 3.465281 4.736314 4.736306 19 H 3.914327 3.466661 2.218986 2.790431 3.404983 20 H 3.466663 3.914333 3.366997 3.404966 2.790427 21 H 4.320560 4.320574 4.336122 5.522483 5.522481 22 O 2.931920 3.420106 3.490661 4.236634 3.791568 23 O 3.420085 2.931920 2.483251 3.791573 4.236635 6 7 8 9 10 6 C 0.000000 7 H 2.245172 0.000000 8 H 3.443847 2.619790 0.000000 9 H 3.709422 4.318820 2.457085 0.000000 10 H 3.285723 4.161636 3.355378 2.525748 0.000000 11 H 2.185008 3.355373 4.161611 4.185554 2.313377 12 H 1.107147 2.457084 4.318821 4.815251 4.185564 13 H 3.299373 4.912649 4.246179 2.556519 1.764893 14 H 2.195668 4.246178 4.912647 4.213704 2.916328 15 C 3.358738 3.731805 3.731833 3.910867 5.401382 16 C 2.543768 3.868816 3.299442 2.202715 3.455353 17 C 1.554174 3.299440 3.868829 3.514803 3.942533 18 H 3.465262 3.141048 3.141085 3.990660 5.425332 19 H 3.367001 4.935175 4.231053 2.540026 3.784545 20 H 2.218987 4.231055 4.935184 4.279566 4.474595 21 H 4.336109 4.739807 4.739833 4.777289 6.417753 22 O 2.483243 3.414894 4.209353 4.338594 5.183193 23 O 3.490649 4.209323 3.414901 2.773161 4.638633 11 12 13 14 15 11 H 0.000000 12 H 2.525751 0.000000 13 H 2.916336 4.213695 0.000000 14 H 1.764893 2.556516 2.329989 0.000000 15 C 5.401370 3.910843 5.016132 5.016136 0.000000 16 C 3.942534 3.514801 2.716395 3.317962 2.352743 17 C 3.455352 2.202713 3.317941 2.716400 2.352740 18 H 5.425312 3.990629 5.395640 5.395638 1.099047 19 H 4.474610 4.279571 2.564096 3.509264 3.123297 20 H 3.784545 2.540032 3.509227 2.564098 3.123297 21 H 6.417743 4.777268 5.872537 5.872544 1.098936 22 O 4.638625 2.773144 4.693192 4.079109 1.439472 23 O 5.183186 4.338578 4.079112 4.693207 1.439473 16 17 18 19 20 16 C 0.000000 17 C 1.557942 0.000000 18 H 2.924810 2.924807 0.000000 19 H 1.106384 2.249948 3.868599 0.000000 20 H 2.249948 1.106383 3.868598 2.463623 0.000000 21 H 3.165876 3.165875 1.863780 3.686755 3.686758 22 O 2.384839 1.444111 2.082472 3.126085 2.019026 23 O 1.444111 2.384836 2.082472 2.019025 3.126085 21 22 23 21 H 0.000000 22 O 2.054369 0.000000 23 O 2.054370 2.312019 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299631 1.1649154 1.0565726 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7799531181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000579 0.000000 0.000714 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113820771225 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001126748 0.000106962 0.000068617 2 6 0.001126015 -0.000106597 0.000068323 3 6 -0.001183660 -0.000245501 -0.000122011 4 6 -0.000757473 -0.000108434 0.001072288 5 6 -0.000757236 0.000108323 0.001072168 6 6 -0.001183152 0.000245727 -0.000121724 7 1 0.000395850 -0.000115890 -0.000148396 8 1 0.000395693 0.000115861 -0.000148363 9 1 -0.000163255 -0.000002467 -0.000011357 10 1 -0.000149486 0.000027571 0.000168888 11 1 -0.000149410 -0.000027587 0.000168850 12 1 -0.000163197 0.000002485 -0.000011344 13 1 0.000053474 0.000008428 0.000153694 14 1 0.000053467 -0.000008448 0.000153651 15 6 0.001095848 -0.000000216 0.000535416 16 6 -0.000225575 0.000018605 -0.000966501 17 6 -0.000225352 -0.000018311 -0.000966143 18 1 0.000228250 -0.000000005 0.000009983 19 1 -0.000011440 -0.000005714 -0.000072703 20 1 -0.000011398 0.000005772 -0.000072664 21 1 0.000065574 -0.000000025 0.000173658 22 8 0.000219716 0.000044732 -0.000502362 23 8 0.000219999 -0.000045272 -0.000501966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183660 RMS 0.000446322 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032189982 at pt 49 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 = 0.25506 NET REACTION COORDINATE UP TO THIS POINT = 4.63023 # 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 0.650810 0.670621 1.465576 2 6 0 0.650828 -0.670683 1.465542 3 6 0 0.768297 -1.302386 0.094279 4 6 0 2.079127 -0.773162 -0.552233 5 6 0 2.079111 0.773236 -0.552189 6 6 0 0.768265 1.302395 0.094344 7 1 0 0.573976 1.309478 2.330941 8 1 0 0.574014 -1.309586 2.330875 9 1 0 0.752187 -2.408469 0.139970 10 1 0 2.945537 -1.155864 0.015852 11 1 0 2.945509 1.155924 0.015924 12 1 0 0.752128 2.408476 0.140091 13 1 0 2.186362 -1.165272 -1.577417 14 1 0 2.186345 1.165407 -1.577350 15 6 0 -2.300877 -0.000027 0.326063 16 6 0 -0.390335 -0.778971 -0.798081 17 6 0 -0.390349 0.778997 -0.798047 18 1 0 -2.118172 -0.000044 1.410162 19 1 0 -0.374225 -1.232683 -1.806904 20 1 0 -0.374241 1.232753 -1.806851 21 1 0 -3.354852 -0.000033 0.014802 22 8 0 -1.679468 1.154934 -0.267886 23 8 0 -1.679443 -1.154954 -0.267926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341304 0.000000 3 C 2.405621 1.514335 0.000000 4 C 2.862892 2.474258 1.554455 0.000000 5 C 2.474257 2.862889 2.538575 1.546398 0.000000 6 C 1.514335 2.405622 2.604781 2.538574 1.554455 7 H 1.078378 2.162374 3.444162 3.862066 3.296274 8 H 2.162374 1.078378 2.245030 3.296275 3.862062 9 H 3.353849 2.187993 1.107144 2.216787 3.516114 10 H 3.271623 2.757298 2.183573 1.104467 2.189701 11 H 2.757291 3.271612 3.284765 2.189701 1.104467 12 H 2.187993 3.353849 3.711180 3.516114 2.216787 13 H 3.871463 3.444137 2.196424 1.102839 2.195543 14 H 3.444137 3.871464 3.300789 2.195543 1.102838 15 C 3.234303 3.234310 3.342109 4.533606 4.533604 16 C 2.882610 2.493940 1.553286 2.481676 2.927110 17 C 2.493942 2.882614 2.543789 2.927103 2.481676 18 H 2.849583 2.849594 3.429190 4.697449 4.697443 19 H 3.922039 3.474980 2.219169 2.793618 3.408355 20 H 3.474981 3.922039 3.368474 3.408339 2.793612 21 H 4.312754 4.312760 4.324674 5.517916 5.517915 22 O 2.944425 3.430442 3.487282 4.233845 3.788593 23 O 3.430427 2.944417 2.478781 3.788594 4.233846 6 7 8 9 10 6 C 0.000000 7 H 2.245030 0.000000 8 H 3.444162 2.619064 0.000000 9 H 3.711180 4.319172 2.457510 0.000000 10 H 3.284770 4.130599 3.317693 2.528875 0.000000 11 H 2.183573 3.317687 4.130585 4.186997 2.311788 12 H 1.107144 2.457510 4.319172 4.816945 4.187004 13 H 3.300782 4.898922 4.230277 2.559651 1.764920 14 H 2.196424 4.230275 4.898921 4.216466 2.915984 15 C 3.342100 3.741540 3.741552 3.893126 5.381176 16 C 2.543789 3.883593 3.316909 2.200127 3.454356 17 C 1.553286 3.316911 3.883598 3.513575 3.941352 18 H 3.429176 3.132147 3.132168 3.956370 5.377841 19 H 3.368480 4.948073 4.245738 2.538030 3.788029 20 H 2.219169 4.245741 4.948075 4.279889 4.477573 21 H 4.324667 4.744999 4.745009 4.762773 6.405533 22 O 2.478780 3.443224 4.231500 4.333259 5.177930 23 O 3.487274 4.231481 3.443217 2.765954 4.633677 11 12 13 14 15 11 H 0.000000 12 H 2.528878 0.000000 13 H 2.915989 4.216460 0.000000 14 H 1.764920 2.559649 2.330679 0.000000 15 C 5.381169 3.893111 5.011621 5.011625 0.000000 16 C 3.941355 3.513574 2.719551 3.320715 2.349601 17 C 3.454355 2.200127 3.320698 2.719555 2.349600 18 H 5.377827 3.956346 5.367718 5.367716 1.099387 19 H 4.477587 4.279895 2.571734 3.515687 3.127455 20 H 3.788027 2.538033 3.515658 2.571732 3.127458 21 H 6.405528 4.762761 5.882007 5.882012 1.098975 22 O 4.633676 2.765948 4.694983 4.081582 1.439743 23 O 5.177925 4.333249 4.081583 4.694996 1.439743 16 17 18 19 20 16 C 0.000000 17 C 1.557968 0.000000 18 H 2.910066 2.910063 0.000000 19 H 1.106272 2.250535 3.861381 0.000000 20 H 2.250535 1.106272 3.861380 2.465436 0.000000 21 H 3.171102 3.171103 1.864512 3.704346 3.704352 22 O 2.383896 1.443685 2.083814 3.126172 2.019427 23 O 1.443685 2.383896 2.083813 2.019428 3.126178 21 22 23 21 H 0.000000 22 O 2.054452 0.000000 23 O 2.054453 2.309888 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281869 1.1668965 1.0586588 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8799711216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000820 0.000000 0.001004 Rot= 1.000000 0.000000 -0.000157 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008337340 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.96D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.90D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105046 0.000051904 0.000076879 2 6 0.000104928 -0.000051786 0.000076830 3 6 -0.000132999 0.000002076 0.000036402 4 6 -0.000029484 -0.000020893 0.000180423 5 6 -0.000029478 0.000020803 0.000180337 6 6 -0.000132931 -0.000002029 0.000036428 7 1 0.000051846 -0.000052816 -0.000091436 8 1 0.000051808 0.000052770 -0.000091364 9 1 -0.000016070 0.000010174 0.000003695 10 1 -0.000026927 0.000005093 0.000016113 11 1 -0.000026901 -0.000005088 0.000016103 12 1 -0.000016055 -0.000010166 0.000003693 13 1 0.000009976 0.000005633 0.000041933 14 1 0.000009969 -0.000005647 0.000041904 15 6 0.000458670 -0.000000054 0.000508307 16 6 -0.000049346 -0.000006705 -0.000128682 17 6 -0.000049369 0.000006818 -0.000128609 18 1 0.000121728 0.000000002 -0.000159542 19 1 0.000007272 -0.000000481 -0.000007748 20 1 0.000007268 0.000000496 -0.000007737 21 1 0.000188421 -0.000000009 0.000187735 22 8 -0.000303729 -0.000196932 -0.000395796 23 8 -0.000303642 0.000196838 -0.000395867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508307 RMS 0.000141039 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 = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.087936997 at pt 39 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 = 0.24030 NET REACTION COORDINATE UP TO THIS POINT = 4.87054 # 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 0.649278 0.670648 1.465624 2 6 0 0.649294 -0.670707 1.465592 3 6 0 0.765503 -1.302370 0.094192 4 6 0 2.078432 -0.773239 -0.548261 5 6 0 2.078416 0.773311 -0.548221 6 6 0 0.765473 1.302381 0.094256 7 1 0 0.575817 1.309516 2.331037 8 1 0 0.575849 -1.309620 2.330973 9 1 0 0.748770 -2.408436 0.139915 10 1 0 2.942931 -1.155859 0.022754 11 1 0 2.942905 1.155920 0.022817 12 1 0 0.748715 2.408443 0.140033 13 1 0 2.189130 -1.165328 -1.572991 14 1 0 2.189108 1.165456 -1.572930 15 6 0 -2.285114 -0.000029 0.342876 16 6 0 -0.390636 -0.779303 -0.801604 17 6 0 -0.390652 0.779331 -0.801569 18 1 0 -2.064020 -0.000049 1.420135 19 1 0 -0.372191 -1.233519 -1.809995 20 1 0 -0.372211 1.233593 -1.809939 21 1 0 -3.349301 -0.000035 0.068836 22 8 0 -1.683307 1.152324 -0.277034 23 8 0 -1.683281 -1.152345 -0.277080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341355 0.000000 3 C 2.405646 1.514344 0.000000 4 C 2.860599 2.471549 1.554513 0.000000 5 C 2.471548 2.860598 2.538679 1.546551 0.000000 6 C 1.514344 2.405647 2.604751 2.538678 1.554513 7 H 1.078187 2.162332 3.444039 3.858248 3.291723 8 H 2.162332 1.078187 2.244818 3.291724 3.858246 9 H 3.353827 2.187924 1.107136 2.217082 3.516390 10 H 3.267851 2.752803 2.183521 1.104452 2.189771 11 H 2.752800 3.267846 3.284717 2.189771 1.104452 12 H 2.187924 3.353827 3.711135 3.516390 2.217082 13 H 3.869772 3.442198 2.196587 1.102751 2.195617 14 H 3.442198 3.869772 3.300927 2.195617 1.102751 15 C 3.212636 3.212639 3.326289 4.520234 4.520233 16 C 2.885152 2.496682 1.553289 2.482039 2.927632 17 C 2.496684 2.885154 2.544123 2.927629 2.482038 18 H 2.795333 2.795340 3.385316 4.651056 4.651052 19 H 3.924147 3.477018 2.219238 2.794528 3.409533 20 H 3.477019 3.924147 3.369157 3.409525 2.794524 21 H 4.288294 4.288296 4.316054 5.517149 5.517149 22 O 2.951240 3.435289 3.487119 4.234623 3.790481 23 O 3.435281 2.951235 2.481309 3.790481 4.234623 6 7 8 9 10 6 C 0.000000 7 H 2.244818 0.000000 8 H 3.444039 2.619135 0.000000 9 H 3.711135 4.319038 2.457241 0.000000 10 H 3.284719 4.124254 3.309772 2.529232 0.000000 11 H 2.183521 3.309769 4.124248 4.187191 2.311779 12 H 1.107136 2.457241 4.319038 4.816879 4.187194 13 H 3.300924 4.895821 4.226633 2.560078 1.764854 14 H 2.196587 4.226632 4.895821 4.216766 2.915984 15 C 3.326284 3.721911 3.721917 3.878926 5.363849 16 C 2.544123 3.887240 3.320898 2.199722 3.454567 17 C 1.553289 3.320900 3.887242 3.513763 3.941731 18 H 3.385308 3.084387 3.084398 3.918046 5.325235 19 H 3.369160 4.951150 4.248786 2.537545 3.788804 20 H 2.219238 4.248788 4.951151 4.280526 4.478662 21 H 4.316051 4.715828 4.715832 4.753907 6.397674 22 O 2.481309 3.454039 4.238708 4.332188 5.178770 23 O 3.487115 4.238698 3.454033 2.768849 4.635920 11 12 13 14 15 11 H 0.000000 12 H 2.529234 0.000000 13 H 2.915986 4.216763 0.000000 14 H 1.764854 2.560077 2.330785 0.000000 15 C 5.363845 3.878918 5.004730 5.004731 0.000000 16 C 3.941732 3.513763 2.720155 3.321463 2.346518 17 C 3.454566 2.199722 3.321455 2.720157 2.346518 18 H 5.325228 3.918032 5.329725 5.329722 1.099713 19 H 4.478669 4.280529 2.573167 3.517320 3.132989 20 H 3.788802 2.537546 3.517305 2.573164 3.132991 21 H 6.397671 4.753901 5.893022 5.893025 1.098904 22 O 4.635920 2.768847 4.695400 4.083518 1.440270 23 O 5.178766 4.332182 4.083518 4.695405 1.440271 16 17 18 19 20 16 C 0.000000 17 C 1.558634 0.000000 18 H 2.888525 2.888522 0.000000 19 H 1.106121 2.251406 3.849347 0.000000 20 H 2.251406 1.106121 3.849346 2.467112 0.000000 21 H 3.180977 3.180978 1.864927 3.730236 3.730240 22 O 2.382719 1.444028 2.086453 3.124298 2.018755 23 O 1.444028 2.382720 2.086453 2.018755 3.124302 21 22 23 21 H 0.000000 22 O 2.055017 0.000000 23 O 2.055017 2.304669 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267732 1.1684979 1.0611344 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9874158785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_pm6_exo.chk" B after Tr= 0.000698 0.000000 0.000952 Rot= 1.000000 0.000000 -0.000210 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056271096 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016233 0.000008070 -0.000003235 2 6 -0.000016280 -0.000008032 -0.000003230 3 6 -0.000014375 -0.000001386 -0.000009768 4 6 0.000000783 -0.000001638 0.000022078 5 6 0.000000780 0.000001612 0.000022043 6 6 -0.000014356 0.000001395 -0.000009782 7 1 -0.000001801 -0.000000775 -0.000002520 8 1 -0.000001807 0.000000776 -0.000002516 9 1 -0.000000626 0.000000617 -0.000000568 10 1 -0.000003606 0.000000738 0.000001650 11 1 -0.000003597 -0.000000733 0.000001648 12 1 -0.000000623 -0.000000614 -0.000000571 13 1 0.000000961 0.000000843 0.000005093 14 1 0.000000959 -0.000000847 0.000005080 15 6 0.000050977 -0.000000053 0.000036623 16 6 -0.000032590 -0.000007690 -0.000036106 17 6 -0.000032589 0.000007696 -0.000036082 18 1 -0.000056016 -0.000000004 -0.000373304 19 1 0.000004106 0.000003676 -0.000000881 20 1 0.000004098 -0.000003670 -0.000000881 21 1 0.000384952 -0.000000006 0.000095439 22 8 -0.000126543 -0.000216024 0.000144926 23 8 -0.000126572 0.000216049 0.000144864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384952 RMS 0.000083265 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 = 0.000000811 at pt 21 Maximum DWI gradient std dev = 0.426819820 at pt 139 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 = 0.25109 NET REACTION COORDINATE UP TO THIS POINT = 5.12163 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000337 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10790 -5.12163 2 -0.10785 -4.87054 3 -0.10767 -4.63023 4 -0.10712 -4.37518 5 -0.10601 -4.12200 6 -0.10389 -3.86676 7 -0.10036 -3.60957 8 -0.09539 -3.35190 9 -0.08915 -3.09410 10 -0.08184 -2.83627 11 -0.07369 -2.57843 12 -0.06491 -2.32058 13 -0.05570 -2.06273 14 -0.04627 -1.80489 15 -0.03681 -1.54705 16 -0.02758 -1.28922 17 -0.01889 -1.03138 18 -0.01117 -0.77355 19 -0.00505 -0.51571 20 -0.00122 -0.25788 21 0.00000 0.00000 22 -0.00096 0.25778 23 -0.00328 0.51554 24 -0.00630 0.77331 25 -0.00962 1.03110 26 -0.01298 1.28890 27 -0.01627 1.54671 28 -0.01940 1.80454 29 -0.02234 2.06238 30 -0.02508 2.32022 31 -0.02760 2.57808 32 -0.02991 2.83593 33 -0.03201 3.09380 34 -0.03392 3.35166 35 -0.03565 3.60952 36 -0.03720 3.86738 37 -0.03860 4.12524 38 -0.03985 4.38309 39 -0.04098 4.64094 40 -0.04198 4.89878 41 -0.04288 5.15662 42 -0.04368 5.41446 43 -0.04440 5.67229 44 -0.04505 5.93013 45 -0.04562 6.18797 46 -0.04614 6.44582 47 -0.04661 6.70368 48 -0.04703 6.96154 49 -0.04741 7.21942 50 -0.04775 7.47729 51 -0.04806 7.73517 52 -0.04833 7.99306 53 -0.04858 8.25094 54 -0.04880 8.50882 55 -0.04899 8.76671 56 -0.04916 9.02460 57 -0.04931 9.28248 58 -0.04945 9.54037 59 -0.04956 9.79826 60 -0.04966 10.05615 61 -0.04975 10.31404 62 -0.04983 10.57193 63 -0.04989 10.82983 64 -0.04994 11.08772 65 -0.04999 11.34561 66 -0.05003 11.60350 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649278 0.670648 1.465624 2 6 0 0.649294 -0.670707 1.465592 3 6 0 0.765503 -1.302370 0.094192 4 6 0 2.078432 -0.773239 -0.548261 5 6 0 2.078416 0.773311 -0.548221 6 6 0 0.765473 1.302381 0.094256 7 1 0 0.575817 1.309516 2.331037 8 1 0 0.575849 -1.309620 2.330973 9 1 0 0.748770 -2.408436 0.139915 10 1 0 2.942931 -1.155859 0.022754 11 1 0 2.942905 1.155920 0.022817 12 1 0 0.748715 2.408443 0.140033 13 1 0 2.189130 -1.165328 -1.572991 14 1 0 2.189108 1.165456 -1.572930 15 6 0 -2.285114 -0.000029 0.342876 16 6 0 -0.390636 -0.779303 -0.801604 17 6 0 -0.390652 0.779331 -0.801569 18 1 0 -2.064020 -0.000049 1.420135 19 1 0 -0.372191 -1.233519 -1.809995 20 1 0 -0.372211 1.233593 -1.809939 21 1 0 -3.349301 -0.000035 0.068836 22 8 0 -1.683307 1.152324 -0.277034 23 8 0 -1.683281 -1.152345 -0.277080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341355 0.000000 3 C 2.405646 1.514344 0.000000 4 C 2.860599 2.471549 1.554513 0.000000 5 C 2.471548 2.860598 2.538679 1.546551 0.000000 6 C 1.514344 2.405647 2.604751 2.538678 1.554513 7 H 1.078187 2.162332 3.444039 3.858248 3.291723 8 H 2.162332 1.078187 2.244818 3.291724 3.858246 9 H 3.353827 2.187924 1.107136 2.217082 3.516390 10 H 3.267851 2.752803 2.183521 1.104452 2.189771 11 H 2.752800 3.267846 3.284717 2.189771 1.104452 12 H 2.187924 3.353827 3.711135 3.516390 2.217082 13 H 3.869772 3.442198 2.196587 1.102751 2.195617 14 H 3.442198 3.869772 3.300927 2.195617 1.102751 15 C 3.212636 3.212639 3.326289 4.520234 4.520233 16 C 2.885152 2.496682 1.553289 2.482039 2.927632 17 C 2.496684 2.885154 2.544123 2.927629 2.482038 18 H 2.795333 2.795340 3.385316 4.651056 4.651052 19 H 3.924147 3.477018 2.219238 2.794528 3.409533 20 H 3.477019 3.924147 3.369157 3.409525 2.794524 21 H 4.288294 4.288296 4.316054 5.517149 5.517149 22 O 2.951240 3.435289 3.487119 4.234623 3.790481 23 O 3.435281 2.951235 2.481309 3.790481 4.234623 6 7 8 9 10 6 C 0.000000 7 H 2.244818 0.000000 8 H 3.444039 2.619135 0.000000 9 H 3.711135 4.319038 2.457241 0.000000 10 H 3.284719 4.124254 3.309772 2.529232 0.000000 11 H 2.183521 3.309769 4.124248 4.187191 2.311779 12 H 1.107136 2.457241 4.319038 4.816879 4.187194 13 H 3.300924 4.895821 4.226633 2.560078 1.764854 14 H 2.196587 4.226632 4.895821 4.216766 2.915984 15 C 3.326284 3.721911 3.721917 3.878926 5.363849 16 C 2.544123 3.887240 3.320898 2.199722 3.454567 17 C 1.553289 3.320900 3.887242 3.513763 3.941731 18 H 3.385308 3.084387 3.084398 3.918046 5.325235 19 H 3.369160 4.951150 4.248786 2.537545 3.788804 20 H 2.219238 4.248788 4.951151 4.280526 4.478662 21 H 4.316051 4.715828 4.715832 4.753907 6.397674 22 O 2.481309 3.454039 4.238708 4.332188 5.178770 23 O 3.487115 4.238698 3.454033 2.768849 4.635920 11 12 13 14 15 11 H 0.000000 12 H 2.529234 0.000000 13 H 2.915986 4.216763 0.000000 14 H 1.764854 2.560077 2.330785 0.000000 15 C 5.363845 3.878918 5.004730 5.004731 0.000000 16 C 3.941732 3.513763 2.720155 3.321463 2.346518 17 C 3.454566 2.199722 3.321455 2.720157 2.346518 18 H 5.325228 3.918032 5.329725 5.329722 1.099713 19 H 4.478669 4.280529 2.573167 3.517320 3.132989 20 H 3.788802 2.537546 3.517305 2.573164 3.132991 21 H 6.397671 4.753901 5.893022 5.893025 1.098904 22 O 4.635920 2.768847 4.695400 4.083518 1.440270 23 O 5.178766 4.332182 4.083518 4.695405 1.440271 16 17 18 19 20 16 C 0.000000 17 C 1.558634 0.000000 18 H 2.888525 2.888522 0.000000 19 H 1.106121 2.251406 3.849347 0.000000 20 H 2.251406 1.106121 3.849346 2.467112 0.000000 21 H 3.180977 3.180978 1.864927 3.730236 3.730240 22 O 2.382719 1.444028 2.086453 3.124298 2.018755 23 O 1.444028 2.382720 2.086453 2.018755 3.124302 21 22 23 21 H 0.000000 22 O 2.055017 0.000000 23 O 2.055017 2.304669 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267732 1.1684979 1.0611344 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159085 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159084 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271159 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122500 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854599 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854599 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858974 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858614 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858614 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858974 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867850 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773289 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899108 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899108 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883921 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862709 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862709 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865744 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483925 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483925 Mulliken charges: 1 1 C -0.159085 2 C -0.159084 3 C -0.122500 4 C -0.271159 5 C -0.271159 6 C -0.122500 7 H 0.145401 8 H 0.145401 9 H 0.141026 10 H 0.141386 11 H 0.141386 12 H 0.141026 13 H 0.132150 14 H 0.132150 15 C 0.226711 16 C 0.100892 17 C 0.100892 18 H 0.116079 19 H 0.137291 20 H 0.137291 21 H 0.134256 22 O -0.483925 23 O -0.483925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013685 2 C -0.013684 3 C 0.018526 4 C 0.002377 5 C 0.002377 6 C 0.018526 15 C 0.477045 16 C 0.238183 17 C 0.238183 22 O -0.483925 23 O -0.483925 APT charges: 1 1 C -0.159085 2 C -0.159084 3 C -0.122500 4 C -0.271159 5 C -0.271159 6 C -0.122500 7 H 0.145401 8 H 0.145401 9 H 0.141026 10 H 0.141386 11 H 0.141386 12 H 0.141026 13 H 0.132150 14 H 0.132150 15 C 0.226711 16 C 0.100892 17 C 0.100892 18 H 0.116079 19 H 0.137291 20 H 0.137291 21 H 0.134256 22 O -0.483925 23 O -0.483925 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013685 2 C -0.013684 3 C 0.018526 4 C 0.002377 5 C 0.002377 6 C 0.018526 15 C 0.477045 16 C 0.238183 17 C 0.238183 22 O -0.483925 23 O -0.483925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2726 Y= 0.0000 Z= -0.0531 Tot= 2.2733 N-N= 3.879874158785D+02 E-N=-6.995770679910D+02 KE=-3.767439125460D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 0.000 61.820 -5.064 0.000 43.105 This type of calculation cannot be archived. THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 3 minutes 21.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 14:35:29 2017.