Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11492. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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 0.99125 1.35678 0.29052 H 0.83705 2.43012 0.18787 C 0.60078 0.70467 1.45227 H 0.13919 1.25055 2.26982 C 0.60018 -0.7033 1.45279 H 0.13826 -1.24824 2.27077 C 0.98987 -1.35655 0.29132 H 0.83515 -2.42994 0.18971 C 2.0813 0.77062 -0.57465 C 2.08078 -0.77195 -0.57392 H 2.01869 1.15592 -1.60914 H 3.05507 1.13606 -0.18324 H 3.0541 -1.13765 -0.18163 H 2.01844 -1.15818 -1.60807 C -0.62255 0.69931 -0.95618 H -0.29492 1.41379 -1.6869 C -0.62255 -0.70003 -0.95543 H -0.29564 -1.41499 -1.68609 O -1.74906 1.16434 -0.24431 O -1.74946 -1.16416 -0.24336 C -2.40404 0.0004 0.32816 H -3.44959 0.00045 -0.00435 H -2.23771 0.00087 1.41334 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 0.991247 1.356783 0.290523 2 1 0 0.837052 2.430123 0.187869 3 6 0 0.600778 0.704666 1.452270 4 1 0 0.139194 1.250549 2.269824 5 6 0 0.600177 -0.703303 1.452790 6 1 0 0.138256 -1.248236 2.270766 7 6 0 0.989873 -1.356546 0.291316 8 1 0 0.835152 -2.429941 0.189712 9 6 0 2.081299 0.770622 -0.574650 10 6 0 2.080784 -0.771947 -0.573920 11 1 0 2.018688 1.155922 -1.609143 12 1 0 3.055069 1.136058 -0.183237 13 1 0 3.054096 -1.137651 -0.181629 14 1 0 2.018443 -1.158179 -1.608071 15 6 0 -0.622551 0.699309 -0.956181 16 1 0 -0.294922 1.413788 -1.686899 17 6 0 -0.622552 -0.700028 -0.955434 18 1 0 -0.295643 -1.414985 -1.686087 19 8 0 -1.749061 1.164342 -0.244307 20 8 0 -1.749461 -1.164158 -0.243360 21 6 0 -2.404039 0.000404 0.328158 22 1 0 -3.449593 0.000448 -0.004346 23 1 0 -2.237713 0.000866 1.413344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089207 0.000000 3 C 1.388301 2.152147 0.000000 4 H 2.157525 2.492576 1.086021 0.000000 5 C 2.397448 3.387402 1.407969 2.167392 0.000000 6 H 3.381580 4.284519 2.167415 2.498785 1.086005 7 C 2.713329 3.791163 2.397458 3.381581 1.388384 8 H 3.791280 4.860065 3.387439 4.284534 2.152175 9 C 1.510074 2.209871 2.510916 3.477518 2.911476 10 C 2.542802 3.518586 2.911400 3.993387 2.510869 11 H 2.169035 2.499821 3.403873 4.311361 3.852833 12 H 2.128974 2.594595 2.980692 3.812210 3.476540 13 H 3.271158 4.216731 3.475993 4.495528 2.980218 14 H 3.314336 4.182941 3.853006 4.936762 3.404007 15 C 2.142636 2.536732 2.701333 3.360242 3.043933 16 H 2.359593 2.414344 3.340586 3.983812 3.891134 17 C 2.896071 3.638053 3.044132 3.845425 2.700855 18 H 3.639474 4.424880 3.891757 4.789926 3.340888 19 O 2.798636 2.911522 2.934522 3.145440 3.447775 20 O 3.761869 4.449142 3.448375 3.964079 2.934299 21 C 3.656384 4.053133 3.284591 3.435253 3.284100 22 H 4.652704 4.931084 4.361555 4.428769 4.361095 23 H 3.677692 4.105759 2.924702 2.818679 2.924214 6 7 8 9 10 6 H 0.000000 7 C 2.157592 0.000000 8 H 2.492564 1.089238 0.000000 9 C 3.993444 2.542824 3.518627 0.000000 10 C 3.477428 1.510125 2.209904 1.542569 0.000000 11 H 4.936567 3.314016 4.182708 1.105691 2.189114 12 H 4.496086 3.271591 4.217045 1.111295 2.177693 13 H 3.811639 2.128992 2.594537 2.177683 1.111291 14 H 4.311449 2.169096 2.499916 2.189106 1.105681 15 C 3.845120 2.895289 3.637331 2.731567 3.101409 16 H 4.789272 3.638514 4.424137 2.701331 3.414695 17 C 3.359721 2.141335 2.535520 3.101390 2.731071 18 H 3.984063 2.359256 2.414012 3.414970 2.701447 19 O 3.963343 3.760788 4.448078 3.864686 4.304134 20 O 3.145056 2.797649 2.910323 4.304399 3.864437 21 C 3.434544 3.655312 4.051926 4.639672 4.639387 22 H 4.428093 4.651635 4.929857 5.613304 5.613028 23 H 2.817917 3.676796 4.104704 4.816483 4.816210 11 12 13 14 15 11 H 0.000000 12 H 1.762864 0.000000 13 H 2.893155 2.273710 0.000000 14 H 2.314101 2.892796 1.762877 0.000000 15 C 2.758804 3.783263 4.182354 3.293945 0.000000 16 H 2.329234 3.682468 4.471197 3.460186 1.073205 17 C 3.293635 4.182391 3.782595 2.758748 1.399337 18 H 3.460002 4.471426 3.682534 2.329599 2.260502 19 O 4.007341 4.804601 5.326670 4.631203 1.411398 20 O 4.631099 5.327112 4.804027 4.007440 2.291408 21 C 4.964763 5.599383 5.598776 4.964841 2.304711 22 H 5.814859 6.605470 6.604897 5.814961 3.063750 23 H 5.346637 5.643693 5.642996 5.346700 2.951478 16 17 18 19 20 16 H 0.000000 17 C 2.260664 0.000000 18 H 2.828773 1.073260 0.000000 19 O 2.063447 2.291419 3.293035 0.000000 20 O 3.293219 1.411520 2.063483 2.328500 0.000000 21 C 3.241371 2.304758 3.241272 1.453088 1.453035 22 H 3.844537 3.063886 3.844360 2.074618 2.074580 23 H 3.922027 2.951458 3.922084 2.083330 2.083348 21 22 23 21 C 0.000000 22 H 1.097152 0.000000 23 H 1.097858 1.865073 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): 1.9533720 1.0814034 0.9942653 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 382.1405321912 Hartrees. Integral buffers will 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) = -0.615375855443E-02 A.U. after 18 cycles NFock= 17 Conv=0.56D-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=8.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.43D-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=8.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.42D-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 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 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 4.096822 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867934 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174321 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856699 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174610 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.096515 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867945 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264513 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.264594 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870739 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857826 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.857816 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870732 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993878 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825314 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993828 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825343 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 O 6.425814 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425948 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786554 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871903 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873672 Mulliken charges: 1 1 C -0.096822 2 H 0.132066 3 C -0.174321 4 H 0.143301 5 C -0.174610 6 H 0.143322 7 C -0.096515 8 H 0.132055 9 C -0.264513 10 C -0.264594 11 H 0.129261 12 H 0.142174 13 H 0.142184 14 H 0.129268 15 C 0.006122 16 H 0.174686 17 C 0.006172 18 H 0.174657 19 O -0.425814 20 O -0.425948 21 C 0.213446 22 H 0.128097 23 H 0.126328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035244 3 C -0.031020 5 C -0.031288 7 C 0.035539 9 C 0.006922 10 C 0.006858 15 C 0.180807 17 C 0.180829 19 O -0.425814 20 O -0.425948 21 C 0.467871 APT charges: 1 1 C -0.096822 2 H 0.132066 3 C -0.174321 4 H 0.143301 5 C -0.174610 6 H 0.143322 7 C -0.096515 8 H 0.132055 9 C -0.264513 10 C -0.264594 11 H 0.129261 12 H 0.142174 13 H 0.142184 14 H 0.129268 15 C 0.006122 16 H 0.174686 17 C 0.006172 18 H 0.174657 19 O -0.425814 20 O -0.425948 21 C 0.213446 22 H 0.128097 23 H 0.126328 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035244 3 C -0.031020 5 C -0.031288 7 C 0.035539 9 C 0.006922 10 C 0.006858 15 C 0.180807 17 C 0.180829 19 O -0.425814 20 O -0.425948 21 C 0.467871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1531 Y= -0.0002 Z= -0.8205 Tot= 1.4152 N-N= 3.821405321912D+02 E-N=-6.880736198576D+02 KE=-3.752890193618D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.133 0.006 83.071 0.867 -0.019 68.596 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004280 0.000011011 -0.000023849 2 1 0.000004159 0.000003655 0.000002886 3 6 -0.000019008 -0.000038188 0.000015302 4 1 0.000003337 -0.000000239 0.000001702 5 6 -0.000014046 0.000031877 0.000001876 6 1 0.000001923 -0.000000024 0.000000910 7 6 0.000007475 -0.000009053 -0.000004339 8 1 0.000002007 -0.000000240 0.000001510 9 6 0.000004208 -0.000002991 -0.000001076 10 6 -0.000001375 0.000004166 0.000001657 11 1 -0.000002063 -0.000003849 0.000000028 12 1 0.000000265 0.000001861 -0.000002645 13 1 0.000000276 -0.000003332 -0.000003364 14 1 -0.000002711 0.000002723 -0.000000715 15 6 0.000011136 0.000025362 0.000013165 16 1 0.000003712 0.000000096 -0.000007622 17 6 0.000001398 -0.000026055 -0.000000462 18 1 0.000002687 -0.000000186 -0.000001085 19 8 -0.000005415 0.000001802 0.000003851 20 8 0.000004093 -0.000000385 -0.000001803 21 6 0.000002689 0.000002113 0.000004603 22 1 -0.000000103 0.000000036 -0.000000669 23 1 -0.000000363 -0.000000159 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038188 RMS 0.000009418 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 1.041475 1.360699 0.299104 2 1 0 0.876424 2.431183 0.183786 3 6 0 0.639995 0.710282 1.445044 4 1 0 0.166359 1.247986 2.261350 5 6 0 0.639391 -0.708938 1.445568 6 1 0 0.165419 -1.245681 2.262293 7 6 0 1.040118 -1.360480 0.299920 8 1 0 0.874501 -2.431011 0.185614 9 6 0 2.118410 0.770504 -0.578778 10 6 0 2.117896 -0.771843 -0.578048 11 1 0 2.052690 1.156320 -1.612579 12 1 0 3.094468 1.135192 -0.190526 13 1 0 3.093503 -1.136802 -0.188924 14 1 0 2.052442 -1.158589 -1.611508 15 6 0 -0.597441 0.692268 -0.971759 16 1 0 -0.242437 1.420563 -1.675249 17 6 0 -0.597461 -0.693003 -0.971032 18 1 0 -0.243149 -1.421784 -1.674439 19 8 0 -1.711300 1.164744 -0.247755 20 8 0 -1.711697 -1.164575 -0.246811 21 6 0 -2.367061 0.000398 0.324496 22 1 0 -3.412602 0.000440 -0.007852 23 1 0 -2.200045 0.000856 1.409552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089255 0.000000 3 C 1.377463 2.146665 0.000000 4 H 2.151497 2.494077 1.086192 0.000000 5 C 2.399885 3.392438 1.419220 2.172283 0.000000 6 H 3.378579 4.283112 2.172305 2.493668 1.086178 7 C 2.721179 3.796971 2.399887 3.378573 1.377533 8 H 3.797081 4.862195 3.392474 4.283126 2.146694 9 C 1.509569 2.209500 2.507029 3.479198 2.911052 10 C 2.544762 3.518667 2.910977 3.993794 2.506982 11 H 2.172293 2.497159 3.397604 4.309753 3.850826 12 H 2.122586 2.596039 2.979945 3.820764 3.479227 13 H 3.269022 4.217211 3.478688 4.501025 2.979479 14 H 3.319534 4.182411 3.850999 4.934363 3.397736 15 C 2.178976 2.555658 2.715236 3.368264 3.055585 16 H 2.355861 2.393578 3.319550 3.961529 3.879676 17 C 2.918398 3.642318 3.055802 3.846967 2.714776 18 H 3.645180 4.421741 3.880311 4.773448 3.319859 19 O 2.813400 2.913144 2.932693 3.134986 3.450184 20 O 3.775578 4.451209 3.450784 3.954544 2.932467 21 C 3.670038 4.055702 3.286632 3.424339 3.286139 22 H 4.667261 4.933658 4.363293 4.417535 4.362831 23 H 3.686424 4.107756 2.927520 2.807270 2.927029 6 7 8 9 10 6 H 0.000000 7 C 2.151555 0.000000 8 H 2.494073 1.089281 0.000000 9 C 3.993853 2.544782 3.518708 0.000000 10 C 3.479113 1.509611 2.209536 1.542347 0.000000 11 H 4.934170 3.319222 4.182173 1.105404 2.189136 12 H 4.501578 3.269444 4.217528 1.111947 2.177303 13 H 3.820209 2.122590 2.596002 2.177294 1.111945 14 H 4.309846 2.172352 2.497248 2.189128 1.105394 15 C 3.846647 2.917626 3.641566 2.745251 3.109934 16 H 4.772781 3.644233 4.420971 2.682988 3.403184 17 C 3.367763 2.177730 2.554442 3.109931 2.744780 18 H 3.961792 2.355552 2.393215 3.403463 2.683100 19 O 3.953804 3.774520 4.450128 3.864154 4.303743 20 O 3.134604 2.812433 2.911919 4.304005 3.863902 21 C 3.423627 3.668987 4.054475 4.639873 4.639589 22 H 4.416855 4.666213 4.932408 5.613471 5.613195 23 H 2.806500 3.685536 4.106682 4.816106 4.815832 11 12 13 14 15 11 H 0.000000 12 H 1.762947 0.000000 13 H 2.892835 2.271995 0.000000 14 H 2.314910 2.892480 1.762960 0.000000 15 C 2.765717 3.799566 4.193018 3.294971 0.000000 16 H 2.311138 3.663437 4.458449 3.452905 1.073005 17 C 3.294674 4.193069 3.798929 2.765676 1.385272 18 H 3.452727 4.458678 3.663497 2.311486 2.255770 19 O 4.003803 4.806199 5.327918 4.628548 1.409999 20 O 4.628444 5.328350 4.805629 4.003895 2.283634 21 C 4.962118 5.601902 5.601302 4.962194 2.300113 22 H 5.812110 6.607798 6.607232 5.812208 3.054975 23 H 5.343607 5.646135 5.645445 5.343666 2.952462 16 17 18 19 20 16 H 0.000000 17 C 2.255909 0.000000 18 H 2.842347 1.073051 0.000000 19 O 2.064156 2.283636 3.298640 0.000000 20 O 3.298803 1.410106 2.064198 2.329320 0.000000 21 C 3.244978 2.300149 3.244896 1.453684 1.453636 22 H 3.853169 3.055094 3.853008 2.075473 2.075438 23 H 3.919669 2.952440 3.919738 2.083309 2.083327 21 22 23 21 C 0.000000 22 H 1.097092 0.000000 23 H 1.097835 1.865296 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): 1.9491356 1.0783567 0.9917228 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 381.9758117926 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= 0.071568 -0.000015 -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) = -0.710508661297E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=2.33D-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=9.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.03D-07 Max=6.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.73D-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 0.008150000 0.003140775 0.006999657 2 1 0.000205107 0.000074300 0.000086958 3 6 0.000528324 0.002508460 -0.000924503 4 1 -0.000524529 -0.000159514 -0.000254296 5 6 0.000532145 -0.002516075 -0.000936257 6 1 -0.000526119 0.000159674 -0.000255123 7 6 0.008173000 -0.003141771 0.007034760 8 1 0.000201801 -0.000070364 0.000084886 9 6 -0.000326602 -0.000039888 0.000155792 10 6 -0.000331744 0.000042038 0.000158314 11 1 -0.000265705 0.000022395 0.000064400 12 1 0.000121175 -0.000065744 -0.000235426 13 1 0.000121670 0.000064132 -0.000236547 14 1 -0.000266573 -0.000023245 0.000063581 15 6 -0.007905761 -0.002512950 -0.007673986 16 1 0.000603579 0.000104536 0.000959736 17 6 -0.007929398 0.002512207 -0.007700600 18 1 0.000603451 -0.000104861 0.000966750 19 8 -0.000236293 0.000326101 0.000617868 20 8 -0.000223759 -0.000323603 0.000609787 21 6 -0.000642727 0.000003646 0.000362446 22 1 -0.000044958 0.000000062 0.000031681 23 1 -0.000016086 -0.000000309 0.000020119 ------------------------------------------------------------------- Cartesian Forces: Max 0.008173000 RMS 0.002766733 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 = 0.000019519 at pt 18 Maximum DWI gradient std dev = 0.030243288 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.25777 # 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 1.054725 1.365535 0.311135 2 1 0 0.881181 2.433417 0.186054 3 6 0 0.641030 0.714774 1.443090 4 1 0 0.155954 1.245532 2.257252 5 6 0 0.640425 -0.713436 1.443612 6 1 0 0.154981 -1.243220 2.258177 7 6 0 1.053416 -1.365325 0.312001 8 1 0 0.879214 -2.433227 0.187859 9 6 0 2.118042 0.770454 -0.578489 10 6 0 2.117524 -0.771793 -0.577758 11 1 0 2.047431 1.156559 -1.611660 12 1 0 3.097299 1.133949 -0.195543 13 1 0 3.096348 -1.135578 -0.193976 14 1 0 2.047151 -1.158832 -1.610589 15 6 0 -0.610617 0.687198 -0.984174 16 1 0 -0.229989 1.426375 -1.660972 17 6 0 -0.610682 -0.687927 -0.983492 18 1 0 -0.230667 -1.427639 -1.660100 19 8 0 -1.711708 1.165182 -0.246991 20 8 0 -1.712093 -1.165008 -0.246055 21 6 0 -2.368088 0.000403 0.325071 22 1 0 -3.413610 0.000441 -0.007181 23 1 0 -2.200370 0.000848 1.409982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089099 0.000000 3 C 1.369656 2.142790 0.000000 4 H 2.146989 2.495373 1.086214 0.000000 5 C 2.403387 3.397367 1.428210 2.175840 0.000000 6 H 3.377294 4.282374 2.175856 2.488753 1.086206 7 C 2.730860 3.804730 2.403380 3.377279 1.369695 8 H 3.804812 4.866645 3.397388 4.282378 2.142806 9 C 1.508707 2.209027 2.504286 3.480936 2.911043 10 C 2.547124 3.519279 2.910969 3.994325 2.504229 11 H 2.174000 2.494450 3.391849 4.307445 3.848537 12 H 2.117183 2.597193 2.982295 3.831470 3.483660 13 H 3.267863 4.217715 3.483156 4.508228 2.981854 14 H 3.324208 4.182304 3.848706 4.931307 3.391961 15 C 2.216152 2.577630 2.731116 3.377308 3.069369 16 H 2.354442 2.379147 3.301554 3.941337 3.869736 17 C 2.943865 3.651888 3.069634 3.850769 2.730706 18 H 3.652372 4.421793 3.870346 4.758253 3.301805 19 O 2.829275 2.918737 2.931658 3.125036 3.452517 20 O 3.790697 4.456506 3.453111 3.945485 2.931421 21 C 3.685027 4.061604 3.288629 3.413863 3.288138 22 H 4.683035 4.939832 4.365050 4.406779 4.364587 23 H 3.696685 4.112342 2.929905 2.796314 2.929412 6 7 8 9 10 6 H 0.000000 7 C 2.147021 0.000000 8 H 2.495365 1.089116 0.000000 9 C 3.994392 2.547145 3.519312 0.000000 10 C 3.480854 1.508733 2.209060 1.542247 0.000000 11 H 4.931120 3.323919 4.182053 1.105218 2.189157 12 H 4.508759 3.268245 4.218014 1.112529 2.176671 13 H 3.830963 2.117160 2.597186 2.176670 1.112531 14 H 4.307526 2.174051 2.494509 2.189155 1.105211 15 C 3.850389 2.943115 3.651070 2.759908 3.120350 16 H 4.757591 3.651485 4.420977 2.667443 3.393540 17 C 3.376834 2.215037 2.576417 3.120390 2.759485 18 H 3.941526 2.354132 2.378654 3.393808 2.667509 19 O 3.944718 3.789703 4.455392 3.864284 4.303986 20 O 3.124622 2.828355 2.917453 4.304237 3.864015 21 C 3.413119 3.684030 4.060339 4.640556 4.640269 22 H 4.406062 4.682042 4.938534 5.614132 5.613852 23 H 2.795500 3.695824 4.111222 4.816118 4.815838 11 12 13 14 15 11 H 0.000000 12 H 1.762987 0.000000 13 H 2.892050 2.269527 0.000000 14 H 2.315392 2.891714 1.762994 0.000000 15 C 2.771147 3.817089 4.205772 3.296051 0.000000 16 H 2.293878 3.647444 4.447494 3.445461 1.072062 17 C 3.295798 4.205855 3.816517 2.771115 1.375126 18 H 3.445310 4.447699 3.647445 2.294159 2.252504 19 O 3.999191 4.809384 5.330452 4.624875 1.408655 20 O 4.624778 5.330854 4.808813 3.999238 2.277879 21 C 4.958269 5.605927 5.605348 4.958320 2.296631 22 H 5.808091 6.611524 6.610974 5.808161 3.046788 23 H 5.339458 5.650392 5.649723 5.339489 2.954721 16 17 18 19 20 16 H 0.000000 17 C 2.252594 0.000000 18 H 2.854015 1.072093 0.000000 19 O 2.064717 2.277874 3.303496 0.000000 20 O 3.303617 1.408732 2.064732 2.330190 0.000000 21 C 3.247957 2.296653 3.247888 1.454234 1.454200 22 H 3.860538 3.046874 3.860398 2.076198 2.076172 23 H 3.917307 2.954698 3.917360 2.083272 2.083289 21 22 23 21 C 0.000000 22 H 1.097045 0.000000 23 H 1.097799 1.865557 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): 1.9432152 1.0746385 0.9886691 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 381.7306589962 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= 0.000084 -0.000001 0.000199 Rot= 1.000000 0.000000 0.000033 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) = -0.942724473185E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-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=7.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.11D-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=9.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.34D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.70D-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 0.012828032 0.004895700 0.010899938 2 1 0.000469231 0.000198443 0.000241627 3 6 0.000808220 0.003501487 -0.001263573 4 1 -0.000811414 -0.000217107 -0.000354797 5 6 0.000805935 -0.003502596 -0.001258362 6 1 -0.000812327 0.000217973 -0.000355273 7 6 0.012855700 -0.004904721 0.010929438 8 1 0.000468072 -0.000197911 0.000241204 9 6 -0.000218577 -0.000012716 0.000395146 10 6 -0.000216657 0.000013144 0.000394940 11 1 -0.000462532 0.000024298 0.000098975 12 1 0.000250537 -0.000118752 -0.000451201 13 1 0.000251798 0.000118446 -0.000452964 14 1 -0.000463839 -0.000023826 0.000098930 15 6 -0.012455093 -0.003635306 -0.012109822 16 1 0.000829584 0.000272694 0.001216259 17 6 -0.012481745 0.003636216 -0.012138114 18 1 0.000830921 -0.000272374 0.001218363 19 8 -0.000652283 0.000537930 0.000986009 20 8 -0.000645817 -0.000533761 0.000980404 21 6 -0.001062349 0.000003028 0.000591293 22 1 -0.000083762 0.000000080 0.000057957 23 1 -0.000031635 -0.000000369 0.000033620 ------------------------------------------------------------------- Cartesian Forces: Max 0.012855700 RMS 0.004323039 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 = 0.000015838 at pt 45 Maximum DWI gradient std dev = 0.019029156 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 = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.51552 # 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 1.068370 1.370673 0.322792 2 1 0 0.888153 2.436365 0.189909 3 6 0 0.641911 0.718436 1.441750 4 1 0 0.145720 1.243122 2.253234 5 6 0 0.641304 -0.717099 1.442276 6 1 0 0.144736 -1.240800 2.254156 7 6 0 1.067090 -1.370472 0.323688 8 1 0 0.886173 -2.436171 0.191709 9 6 0 2.117986 0.770457 -0.577992 10 6 0 2.117470 -0.771795 -0.577260 11 1 0 2.041277 1.156750 -1.610536 12 1 0 3.100989 1.132441 -0.201777 13 1 0 3.100056 -1.134074 -0.200230 14 1 0 2.040983 -1.159016 -1.609468 15 6 0 -0.623964 0.683237 -0.997037 16 1 0 -0.219674 1.431541 -1.648350 17 6 0 -0.624055 -0.683964 -0.996383 18 1 0 -0.220333 -1.432812 -1.647463 19 8 0 -1.712361 1.165622 -0.246195 20 8 0 -1.712740 -1.165445 -0.245264 21 6 0 -2.369241 0.000406 0.325707 22 1 0 -3.414774 0.000442 -0.006403 23 1 0 -2.200811 0.000843 1.410458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088960 0.000000 3 C 1.363579 2.139865 0.000000 4 H 2.143399 2.496466 1.086281 0.000000 5 C 2.407161 3.402013 1.435535 2.178468 0.000000 6 H 3.376842 4.281977 2.178484 2.483923 1.086274 7 C 2.741145 3.813387 2.407151 3.376824 1.363609 8 H 3.813455 4.872536 3.402030 4.281980 2.139880 9 C 1.507768 2.208486 2.502171 3.482683 2.911167 10 C 2.549682 3.520236 2.911094 3.994920 2.502117 11 H 2.174872 2.491729 3.386266 4.304569 3.845894 12 H 2.112692 2.598130 2.986577 3.843558 3.489091 13 H 3.267271 4.218146 3.488605 4.516486 2.986161 14 H 3.328503 4.182527 3.846057 4.927753 3.386375 15 C 2.253555 2.601690 2.747973 3.386760 3.084168 16 H 2.355454 2.369841 3.286269 3.923184 3.861335 17 C 2.970869 3.664766 3.084459 3.855674 2.747597 18 H 3.660900 4.424387 3.861938 4.744476 3.286510 19 O 2.845744 2.927053 2.931165 3.115384 3.454752 20 O 3.806463 4.463972 3.455344 3.936694 2.930927 21 C 3.700650 4.069760 3.290616 3.403635 3.290125 22 H 4.699413 4.948478 4.366847 4.396286 4.366384 23 H 3.707694 4.118640 2.932061 2.785630 2.931565 6 7 8 9 10 6 H 0.000000 7 C 2.143422 0.000000 8 H 2.496463 1.088974 0.000000 9 C 3.994988 2.549703 3.520265 0.000000 10 C 3.482609 1.507787 2.208519 1.542253 0.000000 11 H 4.927572 3.328230 4.182276 1.105104 2.189235 12 H 4.517002 3.267634 4.218439 1.113043 2.175870 13 H 3.843087 2.112659 2.598144 2.175869 1.113047 14 H 4.304652 2.174919 2.491776 2.189233 1.105098 15 C 3.855265 2.970133 3.663923 2.775156 3.131899 16 H 4.743812 3.660050 4.423563 2.654685 3.385878 17 C 3.386312 2.252520 2.600495 3.131961 2.774768 18 H 3.923363 2.355160 2.369312 3.386133 2.654732 19 O 3.935916 3.805507 4.462852 3.864945 4.304741 20 O 3.114964 2.844854 2.925755 4.304984 3.864673 21 C 3.402880 3.699686 4.068487 4.641644 4.641361 22 H 4.395557 4.698453 4.947168 5.615253 5.614976 23 H 2.784797 3.706851 4.117506 4.816455 4.816175 11 12 13 14 15 11 H 0.000000 12 H 1.763005 0.000000 13 H 2.890995 2.266515 0.000000 14 H 2.315766 2.890671 1.763011 0.000000 15 C 2.775626 3.835296 4.219697 3.297106 0.000000 16 H 2.277902 3.634397 4.438473 3.438469 1.071270 17 C 3.296878 4.219796 3.834770 2.775603 1.367201 18 H 3.438324 4.438661 3.634379 2.278148 2.250252 19 O 3.993908 4.813669 5.333861 4.620611 1.407504 20 O 4.620520 5.334244 4.813110 3.993937 2.273372 21 C 4.953669 5.610986 5.610425 4.953710 2.293884 22 H 5.803342 6.616250 6.615717 5.803399 3.039109 23 H 5.334588 5.655872 5.655222 5.334607 2.957725 16 17 18 19 20 16 H 0.000000 17 C 2.250322 0.000000 18 H 2.864353 1.071293 0.000000 19 O 2.065155 2.273359 3.307802 0.000000 20 O 3.307905 1.407565 2.065170 2.331067 0.000000 21 C 3.250490 2.293897 3.250434 1.454748 1.454720 22 H 3.866872 3.039175 3.866749 2.076862 2.076840 23 H 3.915112 2.957702 3.915167 2.083217 2.083232 21 22 23 21 C 0.000000 22 H 1.097012 0.000000 23 H 1.097749 1.865798 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): 1.9365238 1.0704922 0.9853228 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 381.4381309273 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.124511910672E-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=7.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.37D-08 Max=5.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.45D-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 0.015262193 0.005896846 0.012405587 2 1 0.000777846 0.000312224 0.000450187 3 6 0.000796606 0.003333536 -0.000942622 4 1 -0.000915909 -0.000234531 -0.000388634 5 6 0.000795091 -0.003334110 -0.000937266 6 1 -0.000916882 0.000235550 -0.000388927 7 6 0.015291801 -0.005907047 0.012438660 8 1 0.000776781 -0.000311940 0.000449998 9 6 0.000154982 0.000043068 0.000695639 10 6 0.000158240 -0.000042587 0.000695550 11 1 -0.000623353 0.000012455 0.000129235 12 1 0.000374716 -0.000156416 -0.000649901 13 1 0.000376365 0.000155967 -0.000651858 14 1 -0.000624657 -0.000011856 0.000129051 15 6 -0.014668392 -0.003235582 -0.014479871 16 1 0.000758809 0.000307368 0.001161624 17 6 -0.014697177 0.003236448 -0.014510100 18 1 0.000760403 -0.000307559 0.001163162 19 8 -0.001161241 0.000632988 0.001180171 20 8 -0.001154989 -0.000628016 0.001173830 21 6 -0.001359223 0.000003432 0.000753806 22 1 -0.000113903 0.000000153 0.000078369 23 1 -0.000048109 -0.000000390 0.000044311 ------------------------------------------------------------------- Cartesian Forces: Max 0.015291801 RMS 0.005053751 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 = 0.000010556 at pt 45 Maximum DWI gradient std dev = 0.010372217 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 = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.77328 # 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 1.082297 1.375981 0.334094 2 1 0 0.897759 2.440085 0.195678 3 6 0 0.642634 0.721328 1.440950 4 1 0 0.135916 1.240836 2.249387 5 6 0 0.642026 -0.719992 1.441481 6 1 0 0.134921 -1.238503 2.250308 7 6 0 1.081042 -1.375789 0.335019 8 1 0 0.895769 -2.439889 0.197478 9 6 0 2.118319 0.770510 -0.577269 10 6 0 2.117807 -0.771848 -0.576538 11 1 0 2.034148 1.156778 -1.609208 12 1 0 3.105573 1.130780 -0.209371 13 1 0 3.104659 -1.132419 -0.207845 14 1 0 2.033841 -1.159038 -1.608142 15 6 0 -0.637404 0.680320 -1.010241 16 1 0 -0.212004 1.435942 -1.638090 17 6 0 -0.637520 -0.681047 -1.009614 18 1 0 -0.212646 -1.437218 -1.637190 19 8 0 -1.713293 1.166056 -0.245391 20 8 0 -1.713669 -1.165875 -0.244464 21 6 0 -2.370517 0.000410 0.326409 22 1 0 -3.416108 0.000444 -0.005486 23 1 0 -2.201370 0.000839 1.410985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088820 0.000000 3 C 1.359046 2.137736 0.000000 4 H 2.140619 2.497263 1.086380 0.000000 5 C 2.411068 3.406393 1.441320 2.180300 0.000000 6 H 3.377118 4.281989 2.180314 2.479339 1.086374 7 C 2.751771 3.822813 2.411055 3.377099 1.359067 8 H 3.822869 4.879975 3.406405 4.281991 2.137750 9 C 1.506824 2.207871 2.500655 3.484410 2.911424 10 C 2.552392 3.521555 2.911352 3.995578 2.500604 11 H 2.174970 2.489151 3.380739 4.301059 3.842782 12 H 2.109295 2.598613 2.992872 3.857002 3.495674 13 H 3.267372 4.218534 3.495207 4.525900 2.992480 14 H 3.332272 4.183077 3.842941 4.923621 3.380845 15 C 2.290972 2.628257 2.765595 3.396671 3.099800 16 H 2.359729 2.366978 3.274381 3.907889 3.855020 17 C 2.999115 3.681206 3.100115 3.861726 2.765253 18 H 3.671094 4.430111 3.855616 4.732753 3.274613 19 O 2.862725 2.938585 2.931198 3.106298 3.456913 20 O 3.822720 4.473950 3.457502 3.928424 2.930960 21 C 3.716743 4.080531 3.292568 3.393922 3.292078 22 H 4.716256 4.960017 4.368666 4.386331 4.368203 23 H 3.719298 4.126922 2.934001 2.775503 2.933501 6 7 8 9 10 6 H 0.000000 7 C 2.140636 0.000000 8 H 2.497264 1.088831 0.000000 9 C 3.995647 2.552413 3.521580 0.000000 10 C 3.484345 1.506838 2.207904 1.542359 0.000000 11 H 4.923444 3.332015 4.182827 1.105073 2.189293 12 H 4.526400 3.267717 4.218820 1.113470 2.174969 13 H 3.856568 2.109255 2.598646 2.174967 1.113474 14 H 4.301145 2.175013 2.489187 2.189290 1.105067 15 C 3.861288 2.998394 3.680341 2.790987 3.144532 16 H 4.732088 3.670281 4.429283 2.645477 3.380718 17 C 3.396249 2.290013 2.627084 3.144613 2.790632 18 H 3.908059 2.359451 2.366419 3.380961 2.645508 19 O 3.927634 3.821801 4.472827 3.866245 4.306095 20 O 3.105873 2.861866 2.937276 4.306330 3.865972 21 C 3.393156 3.715812 4.079253 4.643203 4.642924 22 H 4.385590 4.715329 4.958700 5.616923 5.616650 23 H 2.774651 3.718472 4.125775 4.817184 4.816906 11 12 13 14 15 11 H 0.000000 12 H 1.763001 0.000000 13 H 2.889678 2.263200 0.000000 14 H 2.315816 2.889367 1.763007 0.000000 15 C 2.779022 3.854113 4.234726 3.297920 0.000000 16 H 2.263618 3.625008 4.431968 3.432002 1.070572 17 C 3.297715 4.234839 3.853632 2.779007 1.361368 18 H 3.431863 4.432140 3.624975 2.263831 2.248879 19 O 3.987906 4.819130 5.338264 4.615643 1.406581 20 O 4.615558 5.338629 4.818584 3.987918 2.270066 21 C 4.948219 5.617149 5.616608 4.948249 2.291853 22 H 5.797786 6.622051 6.621536 5.797831 3.031990 23 H 5.328918 5.662682 5.662052 5.328926 2.961421 16 17 18 19 20 16 H 0.000000 17 C 2.248931 0.000000 18 H 2.873161 1.070590 0.000000 19 O 2.065506 2.270047 3.311507 0.000000 20 O 3.311593 1.406630 2.065522 2.331931 0.000000 21 C 3.252566 2.291858 3.252521 1.455208 1.455185 22 H 3.871994 3.032038 3.871886 2.077447 2.077429 23 H 3.913305 2.961400 3.913361 2.083154 2.083167 21 22 23 21 C 0.000000 22 H 1.097003 0.000000 23 H 1.097687 1.866006 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): 1.9291853 1.0659232 0.9816965 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 381.0990526940 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.157647328962E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=7.00D-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=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.20D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.84D-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 0.016157840 0.006185491 0.012684605 2 1 0.001066218 0.000401250 0.000656806 3 6 0.000707593 0.002771596 -0.000533212 4 1 -0.000907946 -0.000226464 -0.000383579 5 6 0.000706855 -0.002771238 -0.000527459 6 1 -0.000908869 0.000227548 -0.000383827 7 6 0.016187015 -0.006196255 0.012717279 8 1 0.001065487 -0.000401156 0.000656980 9 6 0.000632348 0.000098575 0.000973458 10 6 0.000636857 -0.000098351 0.000973610 11 1 -0.000739628 -0.000006631 0.000155670 12 1 0.000468091 -0.000171452 -0.000806631 13 1 0.000469951 0.000170913 -0.000808706 14 1 -0.000740916 0.000007321 0.000155451 15 6 -0.015421859 -0.002475258 -0.015397339 16 1 0.000543303 0.000282148 0.000936651 17 6 -0.015449392 0.002475241 -0.015427192 18 1 0.000544707 -0.000282195 0.000938051 19 8 -0.001639646 0.000636953 0.001213434 20 8 -0.001634274 -0.000631307 0.001206705 21 6 -0.001547110 0.000003440 0.000851001 22 1 -0.000136351 0.000000216 0.000096918 23 1 -0.000060275 -0.000000388 0.000051324 ------------------------------------------------------------------- Cartesian Forces: Max 0.016187015 RMS 0.005287495 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 = 0.000006429 at pt 34 Maximum DWI gradient std dev = 0.007221726 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.03106 # 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 1.096365 1.381263 0.345112 2 1 0 0.909996 2.444478 0.203378 3 6 0 0.643245 0.723591 1.440543 4 1 0 0.126718 1.238714 2.245740 5 6 0 0.642637 -0.722255 1.441079 6 1 0 0.125713 -1.236370 2.246659 7 6 0 1.095135 -1.381080 0.346066 8 1 0 0.908000 -2.444282 0.205181 9 6 0 2.119065 0.770603 -0.576334 10 6 0 2.118557 -0.771941 -0.575602 11 1 0 2.026114 1.156612 -1.607659 12 1 0 3.110917 1.129111 -0.218219 13 1 0 3.110024 -1.130756 -0.216715 14 1 0 2.025794 -1.158865 -1.606596 15 6 0 -0.650880 0.678208 -1.023633 16 1 0 -0.207120 1.439571 -1.630466 17 6 0 -0.651019 -0.678935 -1.023032 18 1 0 -0.207748 -1.440851 -1.629553 19 8 0 -1.714501 1.166463 -0.244619 20 8 0 -1.714873 -1.166278 -0.243697 21 6 0 -2.371904 0.000412 0.327166 22 1 0 -3.417617 0.000447 -0.004394 23 1 0 -2.202016 0.000835 1.411555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088691 0.000000 3 C 1.355661 2.136161 0.000000 4 H 2.138439 2.497725 1.086506 0.000000 5 C 2.414911 3.410510 1.445846 2.181525 0.000000 6 H 3.377876 4.282375 2.181539 2.475085 1.086501 7 C 2.762343 3.832692 2.414896 3.377857 1.355676 8 H 3.832735 4.888760 3.410518 4.282376 2.136174 9 C 1.505949 2.207182 2.499608 3.486068 2.911772 10 C 2.555167 3.523177 2.911701 3.996264 2.499562 11 H 2.174446 2.486800 3.375109 4.296874 3.839134 12 H 2.106975 2.598459 3.000890 3.871505 3.503317 13 H 3.268135 4.218874 3.502870 4.536318 3.000525 14 H 3.335454 4.183908 3.839288 4.918878 3.375214 15 C 2.328222 2.657367 2.783700 3.406997 3.115973 16 H 2.367569 2.370816 3.266013 3.895736 3.850969 17 C 3.028133 3.700886 3.116312 3.868736 2.783391 18 H 3.682980 4.439005 3.851556 4.723328 3.266239 19 O 2.880085 2.953304 2.931701 3.097934 3.459036 20 O 3.839235 4.486354 3.459623 3.920809 2.931464 21 C 3.733090 4.093855 3.294499 3.384882 3.294011 22 H 4.733376 4.974403 4.370513 4.377067 4.370052 23 H 3.731246 4.137112 2.935767 2.766082 2.935266 6 7 8 9 10 6 H 0.000000 7 C 2.138452 0.000000 8 H 2.497730 1.088700 0.000000 9 C 3.996333 2.555189 3.523199 0.000000 10 C 3.486012 1.505959 2.207214 1.542545 0.000000 11 H 4.918704 3.335212 4.183659 1.105113 2.189293 12 H 4.536801 3.268463 4.219152 1.113797 2.174051 13 H 3.871107 2.106931 2.598510 2.174050 1.113802 14 H 4.296962 2.174486 2.486824 2.189289 1.105107 15 C 3.868271 3.027427 3.700005 2.807349 3.158077 16 H 4.722662 3.682203 4.438176 2.640047 3.378209 17 C 3.406600 2.327335 2.656218 3.158175 2.807026 18 H 3.895899 2.367308 2.370235 3.378440 2.640065 19 O 3.920007 3.838350 4.485232 3.868199 4.308049 20 O 3.097506 2.879255 2.951991 4.308275 3.867926 21 C 3.384107 3.732190 4.092576 4.645246 4.644971 22 H 4.376316 4.732480 4.973086 5.619173 5.618904 23 H 2.765213 3.730438 4.135957 4.818297 4.818021 11 12 13 14 15 11 H 0.000000 12 H 1.762979 0.000000 13 H 2.888189 2.259867 0.000000 14 H 2.315477 2.887891 1.762984 0.000000 15 C 2.781412 3.873387 4.250632 3.298374 0.000000 16 H 2.251205 3.619419 4.428173 3.426127 1.069973 17 C 3.298191 4.250755 3.872949 2.781404 1.357144 18 H 3.425993 4.428329 3.619375 2.251389 2.248092 19 O 3.981227 4.825634 5.343597 4.609982 1.405896 20 O 4.609902 5.343941 4.825103 3.981223 2.267711 21 C 4.941954 5.624298 5.623778 4.941974 2.290412 22 H 5.791492 6.628828 6.628332 5.791526 3.025399 23 H 5.322458 5.670664 5.670055 5.322454 2.965636 16 17 18 19 20 16 H 0.000000 17 C 2.248131 0.000000 18 H 2.880422 1.069987 0.000000 19 O 2.065757 2.267689 3.314578 0.000000 20 O 3.314649 1.405934 2.065772 2.332741 0.000000 21 C 3.254196 2.290413 3.254161 1.455607 1.455589 22 H 3.875884 3.025433 3.875789 2.077958 2.077943 23 H 3.911964 2.965618 3.912020 2.083092 2.083103 21 22 23 21 C 0.000000 22 H 1.097017 0.000000 23 H 1.097616 1.866172 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): 1.9214585 1.0609880 0.9778437 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 380.7224616582 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.191307667862E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=6.61D-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=7.89D-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=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.27D-09 Max=5.49D-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 0.016107704 0.005976639 0.012338814 2 1 0.001304026 0.000457357 0.000833361 3 6 0.000615387 0.002159979 -0.000200727 4 1 -0.000835861 -0.000204666 -0.000356966 5 6 0.000615543 -0.002158918 -0.000195078 6 1 -0.000836680 0.000205725 -0.000357177 7 6 0.016134975 -0.005987022 0.012369320 8 1 0.001303668 -0.000457462 0.000833877 9 6 0.001106980 0.000137022 0.001194900 10 6 0.001112409 -0.000137151 0.001195295 11 1 -0.000813591 -0.000028114 0.000178678 12 1 0.000524461 -0.000164562 -0.000913576 13 1 0.000526393 0.000163949 -0.000915653 14 1 -0.000814814 0.000028839 0.000178446 15 6 -0.015328730 -0.001758936 -0.015377558 16 1 0.000283125 0.000232028 0.000647755 17 6 -0.015353300 0.001758122 -0.015405255 18 1 0.000284283 -0.000231992 0.000648929 19 8 -0.002034969 0.000574290 0.001119798 20 8 -0.002030792 -0.000568246 0.001112843 21 6 -0.001652079 0.000003220 0.000900354 22 1 -0.000152325 0.000000265 0.000114658 23 1 -0.000065813 -0.000000367 0.000054961 ------------------------------------------------------------------- Cartesian Forces: Max 0.016134975 RMS 0.005233000 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 = 0.000003884 at pt 34 Maximum DWI gradient std dev = 0.005231098 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28884 # 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 1.110480 1.386361 0.355904 2 1 0 0.924749 2.449405 0.212925 3 6 0 0.643785 0.725356 1.440409 4 1 0 0.118261 1.236787 2.242324 5 6 0 0.643177 -0.724018 1.440950 6 1 0 0.117248 -1.234431 2.243242 7 6 0 1.109273 -1.386187 0.356883 8 1 0 0.922751 -2.449211 0.214735 9 6 0 2.120226 0.770721 -0.575202 10 6 0 2.119723 -0.772060 -0.574470 11 1 0 2.017280 1.156235 -1.605870 12 1 0 3.116854 1.127571 -0.228157 13 1 0 3.115982 -1.129223 -0.226673 14 1 0 2.016947 -1.158481 -1.604810 15 6 0 -0.664361 0.676688 -1.037079 16 1 0 -0.204980 1.442469 -1.625556 17 6 0 -0.664521 -0.677416 -1.036501 18 1 0 -0.205595 -1.443750 -1.624633 19 8 0 -1.715972 1.166822 -0.243923 20 8 0 -1.716342 -1.166633 -0.243005 21 6 0 -2.373395 0.000415 0.327973 22 1 0 -3.419302 0.000450 -0.003088 23 1 0 -2.202700 0.000832 1.412159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088578 0.000000 3 C 1.353101 2.134948 0.000000 4 H 2.136692 2.497865 1.086648 0.000000 5 C 2.418553 3.414374 1.449375 2.182314 0.000000 6 H 3.378921 4.283094 2.182327 2.471218 1.086644 7 C 2.772548 3.842725 2.418537 3.378902 1.353113 8 H 3.842757 4.898617 3.414378 4.283095 2.134960 9 C 1.505177 2.206420 2.498924 3.487626 2.912179 10 C 2.557918 3.525023 2.912110 3.996954 2.498883 11 H 2.173431 2.484739 3.369267 4.292011 3.834922 12 H 2.105621 2.597523 3.010309 3.886743 3.511891 13 H 3.269495 4.219163 3.511466 4.547558 3.009971 14 H 3.338009 4.184962 3.835072 4.913528 3.369370 15 C 2.365185 2.688923 2.802064 3.417703 3.132454 16 H 2.379026 2.381222 3.261103 3.886809 3.849220 17 C 3.057547 3.723419 3.132813 3.876546 2.801787 18 H 3.696500 4.450950 3.849799 4.716303 3.261323 19 O 2.897727 2.971050 2.932630 3.090426 3.461165 20 O 3.855826 4.500997 3.461750 3.913957 2.932396 21 C 3.749535 4.109567 3.296427 3.376641 3.295942 22 H 4.750636 4.991475 4.372396 4.368610 4.371937 23 H 3.743331 4.149049 2.937381 2.757466 2.936878 6 7 8 9 10 6 H 0.000000 7 C 2.136701 0.000000 8 H 2.497872 1.088585 0.000000 9 C 3.997022 2.557940 3.525040 0.000000 10 C 3.487577 1.505184 2.206450 1.542781 0.000000 11 H 4.913356 3.337781 4.184715 1.105213 2.189201 12 H 4.548022 3.269806 4.219433 1.114025 2.173201 13 H 3.886381 2.105576 2.597590 2.173199 1.114030 14 H 4.292101 2.173468 2.484752 2.189197 1.105208 15 C 3.876054 3.056855 3.722527 2.824198 3.172381 16 H 4.715636 3.695756 4.450125 2.638383 3.378336 17 C 3.417330 2.364365 2.687802 3.172493 2.823905 18 H 3.886965 2.378781 2.380628 3.378555 2.638392 19 O 3.913145 3.854975 4.499880 3.870795 4.310577 20 O 3.089996 2.896925 2.969738 4.310795 3.870524 21 C 3.375856 3.748664 4.108293 4.647765 4.647497 22 H 4.367850 4.749771 4.990161 5.622010 5.621747 23 H 2.756580 3.742538 4.147888 4.819753 4.819480 11 12 13 14 15 11 H 0.000000 12 H 1.762946 0.000000 13 H 2.886633 2.256795 0.000000 14 H 2.314717 2.886348 1.762950 0.000000 15 C 2.782928 3.892974 4.267209 3.298421 0.000000 16 H 2.240704 3.617522 4.427105 3.420867 1.069466 17 C 3.298259 4.267340 3.892577 2.782925 1.354104 18 H 3.420738 4.427246 3.617471 2.240863 2.247653 19 O 3.973938 4.833012 5.349758 4.603666 1.405423 20 O 4.603592 5.350083 4.832497 3.973919 2.266065 21 C 4.934946 5.632282 5.631783 4.934957 2.289434 22 H 5.784563 6.636444 6.635969 5.784586 3.019293 23 H 5.315231 5.679598 5.679012 5.315217 2.970191 16 17 18 19 20 16 H 0.000000 17 C 2.247682 0.000000 18 H 2.886219 1.069477 0.000000 19 O 2.065911 2.266041 3.317030 0.000000 20 O 3.317089 1.405453 2.065925 2.333456 0.000000 21 C 3.255429 2.289431 3.255402 1.455945 1.455931 22 H 3.878619 3.019315 3.878534 2.078403 2.078392 23 H 3.911127 2.970177 3.911182 2.083037 2.083047 21 22 23 21 C 0.000000 22 H 1.097051 0.000000 23 H 1.097541 1.866291 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): 1.9135606 1.0557410 0.9738124 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 380.3170540452 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.224167341984E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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=2.15D-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 0.015510135 0.005464172 0.011682124 2 1 0.001478354 0.000480988 0.000966350 3 6 0.000545450 0.001630276 0.000025914 4 1 -0.000732126 -0.000176348 -0.000318924 5 6 0.000546470 -0.001628759 0.000031159 6 1 -0.000732795 0.000177319 -0.000319098 7 6 0.015534755 -0.005473575 0.011709538 8 1 0.001478350 -0.000481268 0.000967147 9 6 0.001520456 0.000153505 0.001348891 10 6 0.001526440 -0.000154013 0.001349470 11 1 -0.000849540 -0.000048310 0.000198367 12 1 0.000546451 -0.000141758 -0.000971904 13 1 0.000548341 0.000141095 -0.000973882 14 1 -0.000850655 0.000049029 0.000198143 15 6 -0.014766099 -0.001206991 -0.014778113 16 1 0.000035752 0.000177933 0.000359717 17 6 -0.014786926 0.001205567 -0.014802592 18 1 0.000036659 -0.000177859 0.000360629 19 8 -0.002335051 0.000471104 0.000934818 20 8 -0.002332176 -0.000464949 0.000927721 21 6 -0.001695477 0.000002881 0.000916804 22 1 -0.000163008 0.000000300 0.000131918 23 1 -0.000063761 -0.000000337 0.000055802 ------------------------------------------------------------------- Cartesian Forces: Max 0.015534755 RMS 0.005015777 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 = 0.000002343 at pt 34 Maximum DWI gradient std dev = 0.003922134 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54665 # 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 1.124583 1.391161 0.366506 2 1 0 0.941814 2.454709 0.224162 3 6 0 0.644288 0.726735 1.440466 4 1 0 0.110634 1.235074 2.239171 5 6 0 0.643682 -0.725395 1.441012 6 1 0 0.109615 -1.232708 2.240087 7 6 0 1.123398 -1.390995 0.367509 8 1 0 0.939818 -2.454517 0.225982 9 6 0 2.121789 0.770850 -0.573898 10 6 0 2.121292 -0.772188 -0.573166 11 1 0 2.007780 1.155652 -1.603826 12 1 0 3.123218 1.126270 -0.238985 13 1 0 3.122367 -1.127931 -0.237521 14 1 0 2.007436 -1.157891 -1.602770 15 6 0 -0.677834 0.675589 -1.050467 16 1 0 -0.205405 1.444714 -1.623273 17 6 0 -0.678011 -0.676319 -1.049909 18 1 0 -0.206011 -1.445997 -1.622342 19 8 0 -1.717697 1.167120 -0.243343 20 8 0 -1.718066 -1.166927 -0.242430 21 6 0 -2.374980 0.000418 0.328827 22 1 0 -3.421162 0.000453 -0.001527 23 1 0 -2.203354 0.000828 1.412786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088485 0.000000 3 C 1.351123 2.133966 0.000000 4 H 2.135258 2.497725 1.086796 0.000000 5 C 2.421908 3.417992 1.452130 2.182805 0.000000 6 H 3.380112 4.284105 2.182817 2.467783 1.086792 7 C 2.782156 3.852656 2.421892 3.380095 1.351132 8 H 3.852678 4.909227 3.417993 4.284105 2.133977 9 C 1.504515 2.205589 2.498523 3.489069 2.912629 10 C 2.560565 3.527005 2.912563 3.997635 2.498486 11 H 2.172030 2.483017 3.363153 4.286502 3.830162 12 H 2.105072 2.595722 3.020807 3.902403 3.521243 13 H 3.271363 4.219392 3.520838 4.559422 3.020495 14 H 3.339931 4.186180 3.830309 4.907611 3.363255 15 C 2.401783 2.722720 2.820526 3.428764 3.149067 16 H 2.393941 2.397752 3.259443 3.881018 3.849696 17 C 3.087078 3.748390 3.149445 3.885027 2.820278 18 H 3.711531 4.465712 3.850268 4.711654 3.259659 19 O 2.915590 2.991562 2.933961 3.083875 3.463347 20 O 3.872372 4.517623 3.463930 3.907953 2.933731 21 C 3.765969 4.127423 3.298372 3.369283 3.297890 22 H 4.767946 5.010975 4.374324 4.361032 4.373869 23 H 3.755381 4.162504 2.938839 2.749694 2.938335 6 7 8 9 10 6 H 0.000000 7 C 2.135266 0.000000 8 H 2.497734 1.088491 0.000000 9 C 3.997700 2.560587 3.527018 0.000000 10 C 3.489028 1.504521 2.205617 1.543038 0.000000 11 H 4.907440 3.339717 4.185936 1.105361 2.188999 12 H 4.559867 3.271657 4.219653 1.114159 2.172482 13 H 3.902076 2.105028 2.595802 2.172481 1.114164 14 H 4.286592 2.172064 2.483018 2.188993 1.105357 15 C 3.884511 3.086399 3.747491 2.841493 3.187316 16 H 4.710985 3.710819 4.464895 2.640287 3.380962 17 C 3.428411 2.401023 2.721628 3.187439 2.841228 18 H 3.881169 2.393713 2.397152 3.381168 2.640290 19 O 3.907131 3.871551 4.516515 3.874010 4.313645 20 O 3.083446 2.914815 2.990258 4.313854 3.873741 21 C 3.368490 3.765125 4.126156 4.650743 4.650481 22 H 4.360264 4.767110 5.009669 5.625427 5.625170 23 H 2.748793 3.754604 4.161341 4.821484 4.821216 11 12 13 14 15 11 H 0.000000 12 H 1.762911 0.000000 13 H 2.885107 2.254202 0.000000 14 H 2.313543 2.884834 1.762916 0.000000 15 C 2.783737 3.912750 4.284285 3.298085 0.000000 16 H 2.232068 3.619032 4.428643 3.416232 1.069041 17 C 3.297941 4.284422 3.912391 2.783737 1.351908 18 H 3.416108 4.428770 3.618977 2.232205 2.247396 19 O 3.966135 4.841089 5.356632 4.596774 1.405121 20 O 4.596705 5.356939 4.840592 3.966102 2.264922 21 C 4.927301 5.640933 5.640456 4.927303 2.288801 22 H 5.777133 6.644754 6.644300 5.777146 3.013624 23 H 5.307280 5.689230 5.688666 5.307255 2.974916 16 17 18 19 20 16 H 0.000000 17 C 2.247417 0.000000 18 H 2.890712 1.069050 0.000000 19 O 2.065984 2.264898 3.318917 0.000000 20 O 3.318966 1.405145 2.065997 2.334047 0.000000 21 C 3.256338 2.288796 3.256317 1.456226 1.456216 22 H 3.880340 3.013636 3.880264 2.078793 2.078785 23 H 3.910788 2.974906 3.910842 2.082994 2.083002 21 22 23 21 C 0.000000 22 H 1.097101 0.000000 23 H 1.097463 1.866370 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): 1.9056606 1.0502300 0.9696413 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 379.8904286106 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.255499591116E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=5.97D-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=1.91D-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 0.014620666 0.004799842 0.010877410 2 1 0.001587788 0.000476220 0.001052594 3 6 0.000502190 0.001211078 0.000168122 4 1 -0.000617769 -0.000146084 -0.000275967 5 6 0.000503974 -0.001209310 0.000172814 6 1 -0.000618260 0.000146931 -0.000276100 7 6 0.014642380 -0.004807974 0.010901375 8 1 0.001588085 -0.000476637 0.001053597 9 6 0.001848081 0.000150430 0.001437298 10 6 0.001854268 -0.000151281 0.001437987 11 1 -0.000852933 -0.000064811 0.000214558 12 1 0.000541301 -0.000110828 -0.000988022 13 1 0.000543064 0.000110139 -0.000989826 14 1 -0.000853906 0.000065493 0.000214357 15 6 -0.013956053 -0.000816069 -0.013843504 16 1 -0.000171974 0.000129973 0.000107409 17 6 -0.013972990 0.000814267 -0.013864249 18 1 -0.000171295 -0.000129896 0.000108071 19 8 -0.002550468 0.000352004 0.000692208 20 8 -0.002548861 -0.000346000 0.000685031 21 6 -0.001693385 0.000002501 0.000911591 22 1 -0.000169462 0.000000319 0.000148757 23 1 -0.000054440 -0.000000305 0.000054488 ------------------------------------------------------------------- Cartesian Forces: Max 0.014642380 RMS 0.004712106 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 = 0.000001395 at pt 34 Maximum DWI gradient std dev = 0.003066235 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.80446 # 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 1.138644 1.395587 0.376942 2 1 0 0.960930 2.460222 0.236884 3 6 0 0.644786 0.727815 1.440657 4 1 0 0.103879 1.233588 2.236303 5 6 0 0.644182 -0.726473 1.441207 6 1 0 0.102854 -1.231213 2.237219 7 6 0 1.137479 -1.395428 0.377968 8 1 0 0.958939 -2.460035 0.238717 9 6 0 2.123734 0.770974 -0.572447 10 6 0 2.123243 -0.772314 -0.571714 11 1 0 1.997769 1.154881 -1.601517 12 1 0 3.129859 1.125273 -0.250495 13 1 0 3.129029 -1.126942 -0.249051 14 1 0 1.997415 -1.157112 -1.600463 15 6 0 -0.691297 0.674789 -1.063709 16 1 0 -0.208147 1.446410 -1.623411 17 6 0 -0.691490 -0.675520 -1.063170 18 1 0 -0.208745 -1.447693 -1.622474 19 8 0 -1.719670 1.167348 -0.242919 20 8 0 -1.720038 -1.167151 -0.242012 21 6 0 -2.376650 0.000420 0.329725 22 1 0 -3.423199 0.000457 0.000334 23 1 0 -2.203903 0.000825 1.413427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088414 0.000000 3 C 1.349557 2.133132 0.000000 4 H 2.134058 2.497367 1.086940 0.000000 5 C 2.424932 3.421367 1.454288 2.183104 0.000000 6 H 3.381356 4.285362 2.183115 2.464801 1.086937 7 C 2.791016 3.862268 2.424916 3.381341 1.349564 8 H 3.862282 4.920258 3.421365 4.285362 2.133141 9 C 1.503956 2.204697 2.498347 3.490402 2.913113 10 C 2.563041 3.529035 2.913050 3.998304 2.498315 11 H 2.170331 2.481667 3.356750 4.280406 3.824900 12 H 2.105157 2.593044 3.032088 3.918221 3.531206 13 H 3.273631 4.219542 3.530822 4.571720 3.031801 14 H 3.341241 4.187511 3.825044 4.901193 3.356851 15 C 2.437973 2.758472 2.838975 3.440151 3.165698 16 H 2.412021 2.419764 3.260735 3.878150 3.852243 17 C 3.116536 3.775382 3.166091 3.894076 2.838754 18 H 3.727917 4.482985 3.852807 4.709264 3.260949 19 O 2.933646 3.014523 2.935689 3.078354 3.465637 20 O 3.888803 4.535941 3.466217 3.902853 2.935466 21 C 3.782329 4.147130 3.300356 3.362851 3.299877 22 H 4.785251 5.032592 4.376309 4.354359 4.375857 23 H 3.767265 4.177207 2.940117 2.742752 2.939613 6 7 8 9 10 6 H 0.000000 7 C 2.134064 0.000000 8 H 2.497378 1.088418 0.000000 9 C 3.998366 2.563062 3.529045 0.000000 10 C 3.490367 1.503961 2.204724 1.543288 0.000000 11 H 4.901024 3.341038 4.187272 1.105548 2.188679 12 H 4.572145 3.273909 4.219794 1.114212 2.171933 13 H 3.917926 2.105115 2.593135 2.171932 1.114216 14 H 4.280497 2.170362 2.481657 2.188673 1.105544 15 C 3.893539 3.115872 3.774482 2.859195 3.202781 16 H 4.708594 3.727234 4.482178 2.645451 3.385880 17 C 3.439818 2.437268 2.757411 3.202911 2.858954 18 H 3.878298 2.411808 2.419164 3.386075 2.645450 19 O 3.902022 3.888011 4.534846 3.877816 4.317219 20 O 3.077925 2.932898 3.013232 4.317419 3.877552 21 C 3.362052 3.781511 4.145874 4.654152 4.653896 22 H 4.353586 4.784442 5.031300 5.629409 5.629159 23 H 2.741839 3.766502 4.176044 4.823409 4.823145 11 12 13 14 15 11 H 0.000000 12 H 1.762885 0.000000 13 H 2.883683 2.252216 0.000000 14 H 2.311993 2.883422 1.762888 0.000000 15 C 2.784027 3.932619 4.301721 3.297444 0.000000 16 H 2.225205 3.623577 4.432578 3.412236 1.068691 17 C 3.297317 4.301860 3.932294 2.784029 1.350310 18 H 3.412116 4.432692 3.623522 2.225323 2.247222 19 O 3.957941 4.849717 5.364111 4.589418 1.404941 20 O 4.589355 5.364400 4.849239 3.957897 2.264119 21 C 4.919148 5.650097 5.649640 4.919141 2.288415 22 H 5.769360 6.653623 6.653188 5.769365 3.008355 23 H 5.298659 5.699302 5.698760 5.298625 2.979665 16 17 18 19 20 16 H 0.000000 17 C 2.247238 0.000000 18 H 2.894103 1.068697 0.000000 19 O 2.065995 2.264096 3.320317 0.000000 20 O 3.320358 1.404961 2.066008 2.334499 0.000000 21 C 3.256998 2.288410 3.256981 1.456457 1.456449 22 H 3.881223 3.008359 3.881154 2.079139 2.079134 23 H 3.910901 2.979660 3.910953 2.082965 2.082971 21 22 23 21 C 0.000000 22 H 1.097161 0.000000 23 H 1.097384 1.866417 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): 1.8978790 1.0444935 0.9653582 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 379.4486489784 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.284925160108E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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=3.62D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.45D-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 0.013596067 0.004088890 0.010014703 2 1 0.001637460 0.000449025 0.001095140 3 6 0.000484366 0.000893164 0.000254194 4 1 -0.000505732 -0.000116792 -0.000232532 5 6 0.000486776 -0.000891293 0.000258291 6 1 -0.000506035 0.000117501 -0.000232619 7 6 0.013614923 -0.004095692 0.010035232 8 1 0.001637988 -0.000449532 0.001096267 9 6 0.002086131 0.000133614 0.001468693 10 6 0.002092221 -0.000134737 0.001469419 11 1 -0.000829775 -0.000076377 0.000227059 12 1 0.000517314 -0.000078686 -0.000970479 13 1 0.000518899 0.000077991 -0.000972062 14 1 -0.000830583 0.000077004 0.000226889 15 6 -0.013027309 -0.000549605 -0.012738090 16 1 -0.000331931 0.000091730 -0.000094462 17 6 -0.013040606 0.000547649 -0.012755000 18 1 -0.000331435 -0.000091674 -0.000094007 19 8 -0.002700064 0.000236483 0.000420689 20 8 -0.002699607 -0.000230846 0.000413498 21 6 -0.001657541 0.000002131 0.000892462 22 1 -0.000172551 0.000000325 0.000165155 23 1 -0.000038977 -0.000000275 0.000051559 ------------------------------------------------------------------- Cartesian Forces: Max 0.013614923 RMS 0.004368779 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 = 0.002548595 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06229 # 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 1.152654 1.399598 0.387229 2 1 0 0.981801 2.465784 0.250867 3 6 0 0.645309 0.728665 1.440952 4 1 0 0.097997 1.232330 2.233734 5 6 0 0.644707 -0.727321 1.441506 6 1 0 0.096970 -1.229948 2.234650 7 6 0 1.151508 -1.399446 0.388275 8 1 0 0.979817 -2.465603 0.252714 9 6 0 2.126037 0.771084 -0.570873 10 6 0 2.125552 -0.772424 -0.570139 11 1 0 1.987411 1.153952 -1.598933 12 1 0 3.136661 1.124599 -0.262489 13 1 0 3.135851 -1.126277 -0.261063 14 1 0 1.987047 -1.156177 -1.597882 15 6 0 -0.704754 0.674200 -1.076744 16 1 0 -0.212929 1.447660 -1.625700 17 6 0 -0.704958 -0.674933 -1.076222 18 1 0 -0.213521 -1.448943 -1.624759 19 8 0 -1.721895 1.167507 -0.242685 20 8 0 -1.722263 -1.167305 -0.241783 21 6 0 -2.378397 0.000422 0.330668 22 1 0 -3.425414 0.000461 0.002544 23 1 0 -2.204267 0.000821 1.414070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088365 0.000000 3 C 1.348288 2.132396 0.000000 4 H 2.133040 2.496854 1.087075 0.000000 5 C 2.427611 3.424496 1.455986 2.183289 0.000000 6 H 3.382594 4.286811 2.183299 2.462278 1.087073 7 C 2.799044 3.871393 2.427596 3.382580 1.348293 8 H 3.871401 4.931387 3.424493 4.286812 2.132404 9 C 1.503484 2.203756 2.498359 3.491635 2.913627 10 C 2.565300 3.531035 2.913568 3.998966 2.498330 11 H 2.168410 2.480708 3.350076 4.273800 3.819203 12 H 2.105716 2.589543 3.043897 3.933982 3.541615 13 H 3.276186 4.219586 3.541252 4.584277 3.043634 14 H 3.341985 4.188913 3.819345 4.894360 3.350175 15 C 2.473739 2.795852 2.857346 3.451838 3.182277 16 H 2.432902 2.446519 3.264641 3.877922 3.856661 17 C 3.145805 3.804001 3.182683 3.903613 2.857148 18 H 3.745493 4.502427 3.857220 4.708953 3.264854 19 O 2.951896 3.039586 2.937834 3.073900 3.468094 20 O 3.905098 4.555656 3.468673 3.898690 2.937617 21 C 3.798580 4.168369 3.302402 3.357348 3.301928 22 H 4.802528 5.055988 4.378365 4.348578 4.377917 23 H 3.778875 4.192864 2.941183 2.736582 2.940680 6 7 8 9 10 6 H 0.000000 7 C 2.133045 0.000000 8 H 2.496865 1.088368 0.000000 9 C 3.999025 2.565320 3.531042 0.000000 10 C 3.491607 1.503488 2.203781 1.543508 0.000000 11 H 4.894191 3.341792 4.188678 1.105763 2.188247 12 H 4.584682 3.276450 4.219829 1.114197 2.171563 13 H 3.933717 2.105678 2.589642 2.171563 1.114201 14 H 4.273890 2.168438 2.480688 2.188241 1.105760 15 C 3.903058 3.145154 3.803103 2.877268 3.218696 16 H 4.708282 3.744836 4.501634 2.653522 3.392857 17 C 3.451521 2.473082 2.794823 3.218832 2.877050 18 H 3.878066 2.432706 2.445926 3.393041 2.653519 19 O 3.897851 3.904331 4.554575 3.882195 4.321274 20 O 3.073475 2.951173 3.038312 4.321466 3.881937 21 C 3.356545 3.797786 4.167128 4.657963 4.657714 22 H 4.347802 4.801743 5.054712 5.633940 5.633697 23 H 2.735659 3.778125 4.191704 4.825436 4.825177 11 12 13 14 15 11 H 0.000000 12 H 1.762872 0.000000 13 H 2.882405 2.250876 0.000000 14 H 2.310129 2.882156 1.762876 0.000000 15 C 2.783989 3.952510 4.319410 3.296613 0.000000 16 H 2.220017 3.630766 4.438661 3.408905 1.068403 17 C 3.296498 4.319550 3.952216 2.783993 1.349133 18 H 3.408788 4.438763 3.630713 2.220121 2.247080 19 O 3.949499 4.858786 5.372102 4.581737 1.404842 20 O 4.581678 5.372373 4.858326 3.949444 2.263542 21 C 4.910628 5.659635 5.659199 4.910614 2.288202 22 H 5.761419 6.662939 6.662524 5.761416 3.003461 23 H 5.289429 5.709574 5.709053 5.289387 2.984314 16 17 18 19 20 16 H 0.000000 17 C 2.247091 0.000000 18 H 2.896604 1.068408 0.000000 19 O 2.065961 2.263521 3.321315 0.000000 20 O 3.321349 1.404858 2.065973 2.334812 0.000000 21 C 3.257473 2.288196 3.257459 1.456645 1.456640 22 H 3.881446 3.003460 3.881384 2.079450 2.079446 23 H 3.911390 2.984313 3.911441 2.082949 2.082954 21 22 23 21 C 0.000000 22 H 1.097228 0.000000 23 H 1.097306 1.866442 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): 1.8902964 1.0385604 0.9609802 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 378.9962440992 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.312269049866E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=5.57D-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=8.45D-07 Max=7.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 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 0.012528721 0.003397876 0.009145966 2 1 0.001635876 0.000405974 0.001100288 3 6 0.000490081 0.000657142 0.000306399 4 1 -0.000403247 -0.000090287 -0.000191586 5 6 0.000492968 -0.000655281 0.000309925 6 1 -0.000403368 0.000090858 -0.000191622 7 6 0.012544917 -0.003403433 0.009163285 8 1 0.001636569 -0.000406520 0.001101472 9 6 0.002242221 0.000109608 0.001455111 10 6 0.002248001 -0.000110914 0.001455823 11 1 -0.000786222 -0.000082702 0.000235763 12 1 0.000481912 -0.000050067 -0.000928003 13 1 0.000483301 0.000049388 -0.000929341 14 1 -0.000786862 0.000083264 0.000235621 15 6 -0.012054399 -0.000370776 -0.011569658 16 1 -0.000445967 0.000063290 -0.000243953 17 6 -0.012064543 0.000368855 -0.011582997 18 1 -0.000445600 -0.000063263 -0.000243638 19 8 -0.002802561 0.000137089 0.000142504 20 8 -0.002803091 -0.000131979 0.000135403 21 6 -0.001596815 0.000001801 0.000864725 22 1 -0.000172967 0.000000326 0.000181042 23 1 -0.000018925 -0.000000250 0.000047472 ------------------------------------------------------------------- Cartesian Forces: Max 0.012544917 RMS 0.004014244 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 = 0.002304086 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32012 # 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 1.166616 1.403175 0.397379 2 1 0 1.004118 2.471248 0.265880 3 6 0 0.645890 0.729336 1.441332 4 1 0 0.092963 1.231294 2.231464 5 6 0 0.645292 -0.727990 1.441890 6 1 0 0.091935 -1.228905 2.232380 7 6 0 1.165488 -1.403030 0.398443 8 1 0 1.002144 -2.471074 0.267744 9 6 0 2.128675 0.771171 -0.569198 10 6 0 2.128196 -0.772513 -0.568463 11 1 0 1.976869 1.152907 -1.596071 12 1 0 3.143540 1.124229 -0.274784 13 1 0 3.142749 -1.125918 -0.273374 14 1 0 1.976498 -1.155124 -1.595023 15 6 0 -0.718208 0.673760 -1.089530 16 1 0 -0.219482 1.448564 -1.629843 17 6 0 -0.718423 -0.674496 -1.089022 18 1 0 -0.220069 -1.449848 -1.628897 19 8 0 -1.724383 1.167601 -0.242671 20 8 0 -1.724752 -1.167395 -0.241775 21 6 0 -2.380211 0.000424 0.331657 22 1 0 -3.427809 0.000465 0.005158 23 1 0 -2.204361 0.000818 1.414706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088337 0.000000 3 C 1.347239 2.131730 0.000000 4 H 2.132168 2.496239 1.087197 0.000000 5 C 2.429949 3.427373 1.457327 2.183413 0.000000 6 H 3.383787 4.288395 2.183421 2.460200 1.087195 7 C 2.806205 3.879902 2.429935 3.383776 1.347243 8 H 3.879905 4.942323 3.427368 4.288396 2.131737 9 C 1.503083 2.202781 2.498527 3.492784 2.914170 10 C 2.567316 3.532941 2.914115 3.999627 2.498502 11 H 2.166330 2.480147 3.343163 4.266763 3.813146 12 H 2.106619 2.585325 3.056020 3.949527 3.552314 13 H 3.278921 4.219495 3.551971 4.596940 3.055777 14 H 3.342225 4.190353 3.813287 4.887197 3.343261 15 C 2.509085 2.834521 2.875607 3.463791 3.198770 16 H 2.456208 2.477266 3.270821 3.880015 3.862741 17 C 3.174819 3.833877 3.199185 3.913567 2.875430 18 H 3.764098 4.523695 3.863294 4.710510 3.271034 19 O 2.970360 3.066405 2.940431 3.070529 3.470789 20 O 3.921271 4.576480 3.471366 3.895473 2.940223 21 C 3.814710 4.190821 3.304539 3.352745 3.304069 22 H 4.819769 5.080819 4.380510 4.343641 4.380068 23 H 3.790125 4.209176 2.942002 2.731092 2.941500 6 7 8 9 10 6 H 0.000000 7 C 2.132172 0.000000 8 H 2.496249 1.088339 0.000000 9 C 3.999681 2.567335 3.532944 0.000000 10 C 3.492761 1.503086 2.202804 1.543685 0.000000 11 H 4.887027 3.342041 4.190123 1.105999 2.187720 12 H 4.597326 3.279171 4.219730 1.114128 2.171360 13 H 3.949289 2.106583 2.585429 2.171360 1.114132 14 H 4.266852 2.166356 2.480118 2.187713 1.105996 15 C 3.912998 3.174182 3.832987 2.895682 3.235002 16 H 4.709839 3.763465 4.522916 2.664145 3.401662 17 C 3.463489 2.508472 2.833524 3.235141 2.895484 18 H 3.880158 2.456027 2.476682 3.401836 2.664142 19 O 3.894628 3.920526 4.575416 3.887137 4.325801 20 O 3.070110 2.969662 3.065151 4.325985 3.886884 21 C 3.351940 3.813938 4.189596 4.662150 4.661908 22 H 4.342863 4.819009 5.079561 5.639005 5.638770 23 H 2.730162 3.789388 4.208022 4.827476 4.827221 11 12 13 14 15 11 H 0.000000 12 H 1.762879 0.000000 13 H 2.881292 2.250148 0.000000 14 H 2.308031 2.881054 1.762881 0.000000 15 C 2.783812 3.972384 4.337274 3.295722 0.000000 16 H 2.216418 3.640232 4.446635 3.406278 1.068170 17 C 3.295618 4.337413 3.972117 2.783817 1.348256 18 H 3.406163 4.446725 3.640182 2.216510 2.246947 19 O 3.940961 4.868222 5.380535 4.573886 1.404791 20 O 4.573830 5.380790 4.867781 3.940898 2.263112 21 C 4.901887 5.669439 5.669021 4.901867 2.288102 22 H 5.753486 6.672619 6.672223 5.753476 2.998934 23 H 5.279657 5.719832 5.719331 5.279607 2.988762 16 17 18 19 20 16 H 0.000000 17 C 2.246956 0.000000 18 H 2.898412 1.068173 0.000000 19 O 2.065893 2.263092 3.321991 0.000000 20 O 3.322020 1.404804 2.065904 2.334997 0.000000 21 C 3.257813 2.288096 3.257802 1.456800 1.456795 22 H 3.881183 2.998928 3.881126 2.079732 2.079730 23 H 3.912159 2.988764 3.912208 2.082945 2.082949 21 22 23 21 C 0.000000 22 H 1.097298 0.000000 23 H 1.097232 1.866454 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): 1.8829618 1.0324506 0.9565154 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 378.5363761084 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.337478413340E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=3.42D-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 0.011470522 0.002764685 0.008301096 2 1 0.001592889 0.000353405 0.001075534 3 6 0.000517613 0.000483815 0.000339429 4 1 -0.000313584 -0.000067563 -0.000154863 5 6 0.000520826 -0.000482047 0.000342450 6 1 -0.000313544 0.000068010 -0.000154845 7 6 0.011484342 -0.002769165 0.008315543 8 1 0.001593686 -0.000353942 0.001076718 9 6 0.002328971 0.000084016 0.001409614 10 6 0.002334301 -0.000085411 0.001410282 11 1 -0.000728176 -0.000084210 0.000240741 12 1 0.000440877 -0.000027320 -0.000868380 13 1 0.000442075 0.000026673 -0.000869474 14 1 -0.000728657 0.000084706 0.000240625 15 6 -0.011080793 -0.000251162 -0.010406557 16 1 -0.000520440 0.000043130 -0.000346193 17 6 -0.011088303 0.000249392 -0.010416699 18 1 -0.000520163 -0.000043130 -0.000345970 19 8 -0.002872804 0.000059717 -0.000126566 20 8 -0.002874126 -0.000055216 -0.000133492 21 6 -0.001518284 0.000001523 0.000832115 22 1 -0.000171281 0.000000321 0.000196281 23 1 0.000004053 -0.000000227 0.000042613 ------------------------------------------------------------------- Cartesian Forces: Max 0.011484342 RMS 0.003665334 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 = 0.002271433 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57797 # 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 1.180538 1.406323 0.407402 2 1 0 1.027577 2.476490 0.281706 3 6 0 0.646567 0.729868 1.441793 4 1 0 0.088734 1.230464 2.229484 5 6 0 0.645973 -0.728520 1.442355 6 1 0 0.087707 -1.228068 2.230401 7 6 0 1.179426 -1.406182 0.408483 8 1 0 1.025615 -2.476323 0.283587 9 6 0 2.131627 0.771234 -0.567438 10 6 0 2.131155 -0.772578 -0.566703 11 1 0 1.966300 1.151786 -1.592929 12 1 0 3.150440 1.124126 -0.287219 13 1 0 3.149668 -1.125824 -0.285823 14 1 0 1.965922 -1.153997 -1.591883 15 6 0 -0.731667 0.673429 -1.102042 16 1 0 -0.227562 1.449206 -1.635550 17 6 0 -0.731890 -0.674166 -1.101545 18 1 0 -0.228146 -1.450491 -1.634602 19 8 0 -1.727156 1.167641 -0.242903 20 8 0 -1.727526 -1.167431 -0.242013 21 6 0 -2.382085 0.000426 0.332694 22 1 0 -3.430388 0.000470 0.008234 23 1 0 -2.204105 0.000815 1.415325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088327 0.000000 3 C 1.346359 2.131117 0.000000 4 H 2.131418 2.495565 1.087304 0.000000 5 C 2.431962 3.429988 1.458388 2.183508 0.000000 6 H 3.384911 4.290049 2.183516 2.458533 1.087302 7 C 2.812505 3.887708 2.431950 3.384901 1.346362 8 H 3.887708 4.952814 3.429983 4.290051 2.131124 9 C 1.502738 2.201789 2.498825 3.493863 2.914738 10 C 2.569078 3.534703 2.914688 4.000290 2.498804 11 H 2.164148 2.479980 3.336053 4.259376 3.806805 12 H 2.107759 2.580526 3.068274 3.964738 3.563156 13 H 3.281737 4.219245 3.562831 4.609575 3.068051 14 H 3.342037 4.191810 3.806947 4.879789 3.336150 15 C 2.544029 2.874148 2.893754 3.475976 3.215169 16 H 2.481580 2.511286 3.278962 3.884119 3.870279 17 C 3.203550 3.864679 3.215591 3.923875 2.893594 18 H 3.783590 4.546455 3.870826 4.713713 3.279175 19 O 2.989071 3.094649 2.943536 3.068240 3.473796 20 O 3.937358 4.598156 3.474373 3.893200 2.943338 21 C 3.830719 4.214177 3.306798 3.348992 3.306334 22 H 4.836982 5.106752 4.382770 4.339476 4.382334 23 H 3.800943 4.225852 2.942541 2.726170 2.942041 6 7 8 9 10 6 H 0.000000 7 C 2.131422 0.000000 8 H 2.495575 1.088329 0.000000 9 C 4.000340 2.569095 3.534704 0.000000 10 C 3.493843 1.502741 2.201809 1.543812 0.000000 11 H 4.879618 3.341859 4.191584 1.106248 2.187120 12 H 4.609942 3.281974 4.219471 1.114018 2.171299 13 H 3.964523 2.107727 2.580635 2.171300 1.114022 14 H 4.259464 2.164171 2.479942 2.187113 1.106245 15 C 3.923295 3.202927 3.863800 2.914416 3.251657 16 H 4.713042 3.782979 4.545693 2.676992 3.412083 17 C 3.475688 2.543454 2.873184 3.251797 2.914235 18 H 3.884260 2.481414 2.510716 3.412247 2.676990 19 O 3.892349 3.936634 4.597110 3.892643 4.330804 20 O 3.067830 2.988397 3.093419 4.330980 3.892397 21 C 3.348187 3.829967 4.212970 4.666688 4.666453 22 H 4.338701 4.836244 5.105516 5.644599 5.644371 23 H 2.725235 3.800217 4.224705 4.829438 4.829187 11 12 13 14 15 11 H 0.000000 12 H 1.762905 0.000000 13 H 2.880346 2.249950 0.000000 14 H 2.305784 2.880118 1.762907 0.000000 15 C 2.783670 3.992220 4.355259 3.294907 0.000000 16 H 2.214341 3.651654 4.456257 3.404401 1.067981 17 C 3.294812 4.355395 3.991978 2.783677 1.347595 18 H 3.404288 4.456337 3.651607 2.214422 2.246817 19 O 3.932485 4.877992 5.389363 4.566024 1.404765 20 O 4.565971 5.389605 4.877568 3.932415 2.262775 21 C 4.893067 5.679422 5.679022 4.893041 2.288074 22 H 5.745737 6.682605 6.682226 5.745723 2.994776 23 H 5.269402 5.729890 5.729407 5.269347 2.992928 16 17 18 19 20 16 H 0.000000 17 C 2.246824 0.000000 18 H 2.899698 1.067983 0.000000 19 O 2.065799 2.262759 3.322420 0.000000 20 O 3.322443 1.404776 2.065809 2.335073 0.000000 21 C 3.258054 2.288069 3.258046 1.456927 1.456924 22 H 3.880587 2.994769 3.880535 2.079990 2.079990 23 H 3.913106 2.992933 3.913151 2.082951 2.082954 21 22 23 21 C 0.000000 22 H 1.097367 0.000000 23 H 1.097162 1.866461 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): 1.8759012 1.0261768 0.9519644 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 378.0710764153 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.360574771335E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=1.47D-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 0.010448804 0.002207677 0.007496101 2 1 0.001518443 0.000296842 0.001028310 3 6 0.000564954 0.000357086 0.000362275 4 1 -0.000237397 -0.000048980 -0.000123074 5 6 0.000568354 -0.000355465 0.000364871 6 1 -0.000237225 0.000049315 -0.000122999 7 6 0.010460552 -0.002211254 0.007508057 8 1 0.001519294 -0.000297349 0.001029450 9 6 0.002360258 0.000060760 0.001344576 10 6 0.002365076 -0.000062170 0.001345200 11 1 -0.000660923 -0.000081808 0.000242211 12 1 0.000398268 -0.000010910 -0.000798015 13 1 0.000399282 0.000010310 -0.000798884 14 1 -0.000661257 0.000082244 0.000242118 15 6 -0.010132193 -0.000170812 -0.009290032 16 1 -0.000563031 0.000029267 -0.000409408 17 6 -0.010137587 0.000169272 -0.009297481 18 1 -0.000562804 -0.000029296 -0.000409231 19 8 -0.002920767 0.000005087 -0.000376329 20 8 -0.002922694 -0.000001226 -0.000382980 21 6 -0.001427875 0.000001308 0.000797315 22 1 -0.000167921 0.000000309 0.000210676 23 1 0.000028390 -0.000000209 0.000037270 ------------------------------------------------------------------- Cartesian Forces: Max 0.010460552 RMS 0.003331555 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 = 0.002387358 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83582 # 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 1.194426 1.409054 0.417304 2 1 0 1.051884 2.481411 0.298139 3 6 0 0.647383 0.730290 1.442336 4 1 0 0.085263 1.229818 2.227779 5 6 0 0.646794 -0.728940 1.442901 6 1 0 0.084239 -1.227417 2.228698 7 6 0 1.193329 -1.408918 0.418400 8 1 0 1.049936 -2.481252 0.300038 9 6 0 2.134880 0.771272 -0.565603 10 6 0 2.134414 -0.772617 -0.564866 11 1 0 1.955848 1.150631 -1.589509 12 1 0 3.157331 1.124237 -0.299648 13 1 0 3.156575 -1.125946 -0.298264 14 1 0 1.955466 -1.152836 -1.588465 15 6 0 -0.745136 0.673176 -1.114266 16 1 0 -0.236961 1.449655 -1.642561 17 6 0 -0.745365 -0.673915 -1.113778 18 1 0 -0.237540 -1.450940 -1.641610 19 8 0 -1.730239 1.167639 -0.243405 20 8 0 -1.730612 -1.167425 -0.242523 21 6 0 -2.384010 0.000428 0.333785 22 1 0 -3.433158 0.000475 0.011839 23 1 0 -2.203417 0.000811 1.415918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088333 0.000000 3 C 1.345611 2.130548 0.000000 4 H 2.130773 2.494866 1.087395 0.000000 5 C 2.433674 3.432336 1.459230 2.183594 0.000000 6 H 3.385948 4.291713 2.183601 2.457235 1.087393 7 C 2.817973 3.894757 2.433663 3.385941 1.345613 8 H 3.894755 4.962664 3.432331 4.291715 2.130553 9 C 1.502440 2.200797 2.499229 3.494879 2.915325 10 C 2.570589 3.536291 2.915279 4.000955 2.499210 11 H 2.161907 2.480190 3.328791 4.251711 3.800252 12 H 2.109060 2.575301 3.080510 3.979528 3.574009 13 H 3.284553 4.218820 3.573702 4.622064 3.080303 14 H 3.341493 4.193267 3.800395 4.872209 3.328888 15 C 2.578590 2.914426 2.911801 3.488364 3.231486 16 H 2.508697 2.547932 3.288790 3.889948 3.879095 17 C 3.231991 3.896113 3.231912 3.934482 2.911656 18 H 3.803843 4.570408 3.879636 4.718351 3.289003 19 O 3.008070 3.124016 2.947217 3.067029 3.477201 20 O 3.953412 4.620455 3.477777 3.891859 2.947030 21 C 3.846610 4.238150 3.309219 3.346031 3.308760 22 H 4.854177 5.133480 4.385176 4.336007 4.384746 23 H 3.811262 4.242616 2.942771 2.721696 2.942273 6 7 8 9 10 6 H 0.000000 7 C 2.130775 0.000000 8 H 2.494875 1.088334 0.000000 9 C 4.001000 2.570604 3.536290 0.000000 10 C 3.494862 1.502442 2.200815 1.543889 0.000000 11 H 4.872036 3.341320 4.193047 1.106503 2.186472 12 H 4.622413 3.284779 4.219039 1.113877 2.171349 13 H 3.979332 2.109031 2.575412 2.171351 1.113881 14 H 4.251798 2.161929 2.480145 2.186465 1.106501 15 C 3.933895 3.231381 3.895248 2.933452 3.268634 16 H 4.717683 3.803252 4.569664 2.691778 3.423936 17 C 3.488087 2.578048 2.913494 3.268772 2.933287 18 H 3.890088 2.508544 2.547378 3.424090 2.691777 19 O 3.891005 3.952706 4.619428 3.898726 4.336298 20 O 3.066630 3.007419 3.122813 4.336468 3.898488 21 C 3.345229 3.845877 4.236963 4.671559 4.671331 22 H 4.335235 4.853459 5.132267 5.650718 5.650498 23 H 2.720759 3.810547 4.241478 4.831238 4.830992 11 12 13 14 15 11 H 0.000000 12 H 1.762952 0.000000 13 H 2.879559 2.250184 0.000000 14 H 2.303467 2.879339 1.762954 0.000000 15 C 2.783726 4.012020 4.373333 3.294303 0.000000 16 H 2.213739 3.664768 4.467319 3.403325 1.067828 17 C 3.294213 4.373465 4.011798 2.783735 1.347092 18 H 3.403210 4.467388 3.664726 2.213812 2.246690 19 O 3.924222 4.888086 5.398564 4.558312 1.404750 20 O 4.558261 5.398793 4.887681 3.924149 2.262502 21 C 4.884301 5.689521 5.689137 4.884272 2.288089 22 H 5.738341 6.692863 6.692501 5.738324 2.991004 23 H 5.258723 5.739589 5.739122 5.258663 2.996747 16 17 18 19 20 16 H 0.000000 17 C 2.246695 0.000000 18 H 2.900596 1.067830 0.000000 19 O 2.065684 2.262487 3.322662 0.000000 20 O 3.322681 1.404759 2.065693 2.335064 0.000000 21 C 3.258224 2.288085 3.258218 1.457034 1.457031 22 H 3.879799 2.990995 3.879752 2.080229 2.080230 23 H 3.914128 2.996754 3.914171 2.082964 2.082967 21 22 23 21 C 0.000000 22 H 1.097434 0.000000 23 H 1.097100 1.866467 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): 1.8691248 1.0197460 0.9473223 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 377.6014914663 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= 0.000157 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) = -0.381625769159E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=6.72D-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 0.009476674 0.001732596 0.006738418 2 1 0.001421745 0.000240696 0.000965261 3 6 0.000629366 0.000264541 0.000380171 4 1 -0.000173749 -0.000034434 -0.000096139 5 6 0.000632822 -0.000263121 0.000382442 6 1 -0.000173474 0.000034679 -0.000096017 7 6 0.009486651 -0.001735439 0.006748273 8 1 0.001422605 -0.000241152 0.000966323 9 6 0.002349116 0.000041927 0.001270458 10 6 0.002353404 -0.000043276 0.001271040 11 1 -0.000588874 -0.000076644 0.000240491 12 1 0.000356702 -0.000000119 -0.000721866 13 1 0.000357557 -0.000000425 -0.000722537 14 1 -0.000589084 0.000077022 0.000240418 15 6 -0.009223967 -0.000116459 -0.008243524 16 1 -0.000581081 0.000019877 -0.000442314 17 6 -0.009227713 0.000115173 -0.008248819 18 1 -0.000580882 -0.000019919 -0.000442152 19 8 -0.002952224 -0.000029305 -0.000600718 20 8 -0.002954589 0.000032547 -0.000606986 21 6 -0.001330529 0.000001127 0.000762162 22 1 -0.000163207 0.000000297 0.000223963 23 1 0.000052731 -0.000000190 0.000031652 ------------------------------------------------------------------- Cartesian Forces: Max 0.009486651 RMS 0.003017918 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 = 0.002593258 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09367 # 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 1.208284 1.411395 0.427086 2 1 0 1.076765 2.485939 0.314989 3 6 0 0.648389 0.730624 1.442967 4 1 0 0.082509 1.229329 2.226338 5 6 0 0.647805 -0.729272 1.443536 6 1 0 0.081491 -1.226925 2.227259 7 6 0 1.207201 -1.411263 0.428195 8 1 0 1.074832 -2.485788 0.316907 9 6 0 2.138423 0.771287 -0.563693 10 6 0 2.137964 -0.772635 -0.562956 11 1 0 1.945649 1.149475 -1.585813 12 1 0 3.164197 1.124514 -0.311939 13 1 0 3.163456 -1.126232 -0.310565 14 1 0 1.945264 -1.151675 -1.584771 15 6 0 -0.758619 0.672982 -1.126196 16 1 0 -0.247499 1.449961 -1.650651 17 6 0 -0.758853 -0.673723 -1.125714 18 1 0 -0.248075 -1.451247 -1.649696 19 8 0 -1.733666 1.167606 -0.244202 20 8 0 -1.734041 -1.167389 -0.243326 21 6 0 -2.385980 0.000429 0.334933 22 1 0 -3.436124 0.000481 0.016041 23 1 0 -2.202222 0.000808 1.416478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088351 0.000000 3 C 1.344971 2.130017 0.000000 4 H 2.130217 2.494166 1.087472 0.000000 5 C 2.435110 3.434415 1.459896 2.183680 0.000000 6 H 3.386889 4.293332 2.183686 2.456254 1.087471 7 C 2.822658 3.901027 2.435100 3.386882 1.344972 8 H 3.901023 4.971728 3.434410 4.293335 2.130021 9 C 1.502179 2.199825 2.499709 3.495835 2.915920 10 C 2.571862 3.537688 2.915879 4.001614 2.499692 11 H 2.159646 2.480754 3.321420 4.243838 3.793553 12 H 2.110463 2.569803 3.092594 3.993825 3.584751 13 H 3.287306 4.218220 3.584460 4.634305 3.092402 14 H 3.340664 4.194713 3.793697 4.864523 3.321516 15 C 2.612785 2.955074 2.929777 3.500928 3.247748 16 H 2.537278 2.586632 3.300081 3.897258 3.889038 17 C 3.260143 3.927923 3.248176 3.945345 2.929645 18 H 3.824752 4.595283 3.889573 4.724237 3.300293 19 O 3.027396 3.154238 2.951555 3.066898 3.481093 20 O 3.969490 4.643183 3.481668 3.891446 2.951380 21 C 3.862389 4.262483 3.311845 3.343807 3.311392 22 H 4.871361 5.160721 4.387765 4.333158 4.387341 23 H 3.821021 4.259215 2.942672 2.717560 2.942177 6 7 8 9 10 6 H 0.000000 7 C 2.130219 0.000000 8 H 2.494174 1.088352 0.000000 9 C 4.001654 2.571875 3.537686 0.000000 10 C 3.495820 1.502180 2.199841 1.543923 0.000000 11 H 4.864348 3.340496 4.194497 1.106759 2.185802 12 H 4.634638 3.287521 4.218433 1.113715 2.171483 13 H 3.993645 2.110437 2.569915 2.171485 1.113718 14 H 4.243923 2.159666 2.480704 2.185794 1.106757 15 C 3.944755 3.259548 3.927075 2.952783 3.285915 16 H 4.723573 3.824180 4.594558 2.708265 3.437069 17 C 3.500663 2.612272 2.954172 3.286051 2.952631 18 H 3.897399 2.537136 2.586095 3.437214 2.708265 19 O 3.890590 3.968800 4.642175 3.905409 4.342310 20 O 3.066512 3.026767 3.153063 4.342474 3.905178 21 C 3.343009 3.861673 4.261316 4.676749 4.676526 22 H 4.332393 4.870663 5.159532 5.657368 5.657155 23 H 2.716623 3.820315 4.258086 4.832796 4.832555 11 12 13 14 15 11 H 0.000000 12 H 1.763019 0.000000 13 H 2.878916 2.250747 0.000000 14 H 2.301150 2.878704 1.763021 0.000000 15 C 2.784126 4.031796 4.391481 3.294032 0.000000 16 H 2.214586 3.679366 4.479645 3.403095 1.067705 17 C 3.293945 4.391607 4.031593 2.784137 1.346705 18 H 3.402979 4.479703 3.679328 2.214654 2.246566 19 O 3.916325 4.898521 5.408133 4.550902 1.404735 20 O 4.550851 5.408351 4.898132 3.916249 2.262271 21 C 4.875713 5.699691 5.699323 4.875683 2.288128 22 H 5.731458 6.703377 6.703031 5.731439 2.987641 23 H 5.247668 5.748791 5.748339 5.247605 3.000166 16 17 18 19 20 16 H 0.000000 17 C 2.246570 0.000000 18 H 2.901208 1.067706 0.000000 19 O 2.065555 2.262259 3.322768 0.000000 20 O 3.322783 1.404744 2.065562 2.334995 0.000000 21 C 3.258341 2.288124 3.258337 1.457125 1.457123 22 H 3.878942 2.987630 3.878898 2.080450 2.080451 23 H 3.915133 3.000175 3.915173 2.082984 2.082986 21 22 23 21 C 0.000000 22 H 1.097495 0.000000 23 H 1.097045 1.866478 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): 1.8626320 1.0131612 0.9425805 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 377.1281098439 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.400727987933E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=2.23D-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 0.008559544 0.001337550 0.006030495 2 1 0.001310795 0.000188153 0.000891941 3 6 0.000707232 0.000196956 0.000396165 4 1 -0.000120929 -0.000023480 -0.000073470 5 6 0.000710645 -0.000195768 0.000398184 6 1 -0.000120583 0.000023653 -0.000073307 7 6 0.008568014 -0.001339813 0.006038604 8 1 0.001311634 -0.000188544 0.000892909 9 6 0.002306814 0.000028106 0.001195136 10 6 0.002310589 -0.000029345 0.001195693 11 1 -0.000515473 -0.000069848 0.000235927 12 1 0.000317700 0.000006273 -0.000643610 13 1 0.000318419 -0.000006754 -0.000644112 14 1 -0.000515583 0.000070174 0.000235870 15 6 -0.008365353 -0.000079412 -0.007279103 16 1 -0.000580902 0.000013513 -0.000452735 17 6 -0.008367865 0.000078376 -0.007282740 18 1 -0.000580716 -0.000013565 -0.000452576 19 8 -0.002969828 -0.000047540 -0.000796452 20 8 -0.002972455 0.000050215 -0.000802257 21 6 -0.001230315 0.000000986 0.000727730 22 1 -0.000157355 0.000000286 0.000235835 23 1 0.000075970 -0.000000175 0.000025874 ------------------------------------------------------------------- Cartesian Forces: Max 0.008568014 RMS 0.002726752 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 = 0.002846151 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.35152 # 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 1.222105 1.413374 0.436743 2 1 0 1.101964 2.490027 0.332080 3 6 0 0.649639 0.730888 1.443699 4 1 0 0.080447 1.228971 2.225151 5 6 0 0.649061 -0.729534 1.444270 6 1 0 0.079437 -1.226564 2.226076 7 6 0 1.221036 -1.413246 0.437865 8 1 0 1.100047 -2.489883 0.334017 9 6 0 2.142253 0.771285 -0.561705 10 6 0 2.141800 -0.772634 -0.560967 11 1 0 1.935829 1.148346 -1.581847 12 1 0 3.171037 1.124911 -0.323969 13 1 0 3.170310 -1.126639 -0.322602 14 1 0 1.935442 -1.150540 -1.580807 15 6 0 -0.772122 0.672832 -1.137830 16 1 0 -0.259029 1.450162 -1.659629 17 6 0 -0.772359 -0.673574 -1.137353 18 1 0 -0.259602 -1.451450 -1.658671 19 8 0 -1.737470 1.167554 -0.245314 20 8 0 -1.737849 -1.167333 -0.244445 21 6 0 -2.387989 0.000431 0.336147 22 1 0 -3.439293 0.000486 0.020908 23 1 0 -2.200446 0.000805 1.416996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088379 0.000000 3 C 1.344420 2.129522 0.000000 4 H 2.129740 2.493487 1.087536 0.000000 5 C 2.436298 3.436228 1.460422 2.183767 0.000000 6 H 3.387725 4.294861 2.183773 2.455536 1.087534 7 C 2.826620 3.906521 2.436289 3.387720 1.344421 8 H 3.906516 4.979911 3.436223 4.294863 2.129526 9 C 1.501948 2.198892 2.500234 3.496725 2.916507 10 C 2.572916 3.538890 2.916471 4.002255 2.500220 11 H 2.157393 2.481643 3.313982 4.235820 3.786765 12 H 2.111925 2.564176 3.104408 4.007565 3.595274 13 H 3.289951 4.217456 3.594998 4.646203 3.104228 14 H 3.339613 4.196134 3.786911 4.856788 3.314078 15 C 2.646625 2.995836 2.947722 3.513660 3.263990 16 H 2.567077 2.626885 3.312653 3.905852 3.899986 17 C 3.288012 3.959886 3.264418 3.956437 2.947600 18 H 3.846223 4.620842 3.900514 4.731211 3.312865 19 O 3.047083 3.185076 2.956642 3.067864 3.485565 20 O 3.985649 4.666177 3.486140 3.891964 2.956479 21 C 3.878055 4.286943 3.314728 3.342279 3.314281 22 H 4.888539 5.188223 4.390580 4.330870 4.390163 23 H 3.830158 4.275416 2.942231 2.713666 2.941739 6 7 8 9 10 6 H 0.000000 7 C 2.129741 0.000000 8 H 2.493493 1.088380 0.000000 9 C 4.002291 2.572927 3.538888 0.000000 10 C 3.496713 1.501950 2.198906 1.543919 0.000000 11 H 4.856610 3.339448 4.195923 1.107012 2.185128 12 H 4.646520 3.290157 4.217663 1.113537 2.171676 13 H 4.007399 2.111901 2.564288 2.171678 1.113540 14 H 4.235905 2.157412 2.481587 2.185120 1.107010 15 C 3.955846 3.287432 3.959055 2.972406 3.303495 16 H 4.730552 3.845670 4.620137 2.726256 3.451356 17 C 3.513404 2.646138 2.994965 3.303628 2.972265 18 H 3.905992 2.566945 2.626365 3.451491 2.726256 19 O 3.891107 3.984973 4.665187 3.912721 4.348873 20 O 3.067493 3.046476 3.183930 4.349033 3.912499 21 C 3.341488 3.877356 4.285798 4.682248 4.682033 22 H 4.330113 4.887858 5.187060 5.664559 5.664353 23 H 2.712731 3.829461 4.274298 4.834039 4.833802 11 12 13 14 15 11 H 0.000000 12 H 1.763106 0.000000 13 H 2.878402 2.251551 0.000000 14 H 2.298886 2.878196 1.763108 0.000000 15 C 2.785007 4.051573 4.409701 3.294209 0.000000 16 H 2.216878 3.695284 4.493096 3.403758 1.067605 17 C 3.294124 4.409820 4.051386 2.785020 1.346406 18 H 3.403638 4.493144 3.695250 2.216941 2.246447 19 O 3.908940 4.909322 5.418081 4.543939 1.404718 20 O 4.543888 5.418290 4.908950 3.908863 2.262072 21 C 4.867423 5.709902 5.709547 4.867392 2.288178 22 H 5.725238 6.714144 6.713812 5.725219 2.984715 23 H 5.236285 5.757378 5.756940 5.236219 3.003142 16 17 18 19 20 16 H 0.000000 17 C 2.246450 0.000000 18 H 2.901612 1.067606 0.000000 19 O 2.065416 2.262062 3.322777 0.000000 20 O 3.322790 1.404725 2.065423 2.334887 0.000000 21 C 3.258422 2.288175 3.258418 1.457205 1.457204 22 H 3.878124 2.984705 3.878085 2.080655 2.080656 23 H 3.916038 3.003151 3.916075 2.083008 2.083010 21 22 23 21 C 0.000000 22 H 1.097550 0.000000 23 H 1.096999 1.866495 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): 1.8564155 1.0064228 0.9377281 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 376.6509557451 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.417996035283E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 0.007699038 0.001016306 0.005372215 2 1 0.001192180 0.000141272 0.000812795 3 6 0.000794151 0.000147556 0.000412123 4 1 -0.000077015 -0.000015562 -0.000054255 5 6 0.000797437 -0.000146614 0.000413951 6 1 -0.000076626 0.000015677 -0.000054063 7 6 0.007706241 -0.001018109 0.005378890 8 1 0.001192979 -0.000141596 0.000813659 9 6 0.002242540 0.000018865 0.001123692 10 6 0.002245844 -0.000019960 0.001124241 11 1 -0.000443254 -0.000062369 0.000228865 12 1 0.000282105 0.000009543 -0.000565876 13 1 0.000282711 -0.000009959 -0.000566240 14 1 -0.000443288 0.000062649 0.000228821 15 6 -0.007561775 -0.000054031 -0.006401732 16 1 -0.000567577 0.000009154 -0.000447068 17 6 -0.007563389 0.000053223 -0.006404150 18 1 -0.000567395 -0.000009208 -0.000446909 19 8 -0.002974222 -0.000054038 -0.000962008 20 8 -0.002976967 0.000056216 -0.000967289 21 6 -0.001130455 0.000000873 0.000694400 22 1 -0.000150502 0.000000272 0.000245965 23 1 0.000097238 -0.000000159 0.000019977 ------------------------------------------------------------------- Cartesian Forces: Max 0.007706241 RMS 0.002458836 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 = 0.003114464 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.60937 # 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 1.235878 1.415027 0.446262 2 1 0 1.127245 2.493650 0.349242 3 6 0 0.651192 0.731095 1.444545 4 1 0 0.079070 1.228718 2.224221 5 6 0 0.650620 -0.729739 1.445120 6 1 0 0.078069 -1.226308 2.225151 7 6 0 1.234821 -1.414902 0.447396 8 1 0 1.125344 -2.493514 0.351198 9 6 0 2.146371 0.771268 -0.559625 10 6 0 2.145923 -0.772619 -0.558886 11 1 0 1.926510 1.147259 -1.577619 12 1 0 3.177856 1.125392 -0.335615 13 1 0 3.177144 -1.127130 -0.334255 14 1 0 1.926123 -1.149448 -1.576581 15 6 0 -0.785647 0.672715 -1.149171 16 1 0 -0.271426 1.450286 -1.669332 17 6 0 -0.785887 -0.673459 -1.148698 18 1 0 -0.271995 -1.451575 -1.668370 19 8 0 -1.741688 1.167492 -0.246761 20 8 0 -1.742071 -1.167269 -0.245900 21 6 0 -2.390033 0.000432 0.337432 22 1 0 -3.442671 0.000492 0.026510 23 1 0 -2.198023 0.000801 1.417461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088413 0.000000 3 C 1.343945 2.129064 0.000000 4 H 2.129331 2.492844 1.087587 0.000000 5 C 2.437266 3.437784 1.460835 2.183855 0.000000 6 H 3.388453 4.296265 2.183860 2.455026 1.087586 7 C 2.829929 3.911264 2.437259 3.388450 1.343946 8 H 3.911259 4.987165 3.437780 4.296267 2.129068 9 C 1.501743 2.198012 2.500774 3.497541 2.917070 10 C 2.573772 3.539904 2.917039 4.002863 2.500762 11 H 2.155173 2.482819 3.306525 4.227725 3.779943 12 H 2.113410 2.558548 3.115842 4.020686 3.605476 13 H 3.292458 4.216551 3.605213 4.657669 3.115673 14 H 3.338393 4.197519 3.780092 4.849059 3.306621 15 C 2.680111 3.036478 2.965684 3.526564 3.280258 16 H 2.597874 2.668245 3.326363 3.915571 3.911840 17 C 3.315600 3.991801 3.280683 3.967747 2.965572 18 H 3.868172 4.646873 3.912361 4.739144 3.326573 19 O 3.067157 3.216316 2.962572 3.069961 3.490714 20 O 4.001939 4.689295 3.491289 3.893431 2.962423 21 C 3.893604 4.311324 3.317924 3.341426 3.317483 22 H 4.905703 5.215757 4.393668 4.329103 4.393259 23 H 3.838611 4.291013 2.941444 2.709944 2.940956 6 7 8 9 10 6 H 0.000000 7 C 2.129332 0.000000 8 H 2.492849 1.088413 0.000000 9 C 4.002894 2.573782 3.539901 0.000000 10 C 3.497530 1.501745 2.198025 1.543888 0.000000 11 H 4.848878 3.338231 4.197312 1.107258 2.184466 12 H 4.657972 3.292657 4.216753 1.113350 2.171908 13 H 4.020530 2.113388 2.558659 2.171911 1.113352 14 H 4.227810 2.155190 2.482759 2.184459 1.107255 15 C 3.967158 3.315035 3.990989 2.992324 3.321374 16 H 4.738492 3.867637 4.646189 2.745589 3.466695 17 C 3.526318 2.679648 3.035636 3.321502 2.992193 18 H 3.915712 2.597750 2.667742 3.466819 2.745589 19 O 3.892575 4.001276 4.688325 3.920699 4.356027 20 O 3.069607 3.066572 3.215201 4.356183 3.920485 21 C 3.340644 3.892920 4.310201 4.688055 4.687845 22 H 4.328357 4.905039 5.214618 5.672304 5.672104 23 H 2.709014 3.837923 4.289906 4.834898 4.834665 11 12 13 14 15 11 H 0.000000 12 H 1.763213 0.000000 13 H 2.878000 2.252522 0.000000 14 H 2.296708 2.877800 1.763214 0.000000 15 C 2.786495 4.071382 4.428006 3.294944 0.000000 16 H 2.220622 3.712399 4.507565 3.405356 1.067524 17 C 3.294857 4.428118 4.071209 2.786511 1.346174 18 H 3.405231 4.507601 3.712369 2.220682 2.246333 19 O 3.902213 4.920527 5.428430 4.537562 1.404693 20 O 4.537510 5.428630 4.920172 3.902137 2.261899 21 C 4.859545 5.720133 5.719792 4.859514 2.288232 22 H 5.719826 6.725170 6.724851 5.719809 2.982262 23 H 5.224619 5.765246 5.764820 5.224552 3.005640 16 17 18 19 20 16 H 0.000000 17 C 2.246336 0.000000 18 H 2.901861 1.067524 0.000000 19 O 2.065273 2.261890 3.322722 0.000000 20 O 3.322732 1.404700 2.065279 2.334761 0.000000 21 C 3.258477 2.288230 3.258474 1.457278 1.457277 22 H 3.877444 2.982252 3.877409 2.080843 2.080844 23 H 3.916768 3.005649 3.916801 2.083037 2.083038 21 22 23 21 C 0.000000 22 H 1.097597 0.000000 23 H 1.096964 1.866519 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): 1.8504635 0.9995301 0.9327536 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 376.1697474475 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.433555268277E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=5.06D-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 0.006895216 0.000760382 0.004762401 2 1 0.001071093 0.000101163 0.000731267 3 6 0.000885270 0.000111419 0.000429242 4 1 -0.000040263 -0.000010070 -0.000037676 5 6 0.000888365 -0.000110724 0.000430916 6 1 -0.000039859 0.000010142 -0.000037464 7 6 0.006901358 -0.000761826 0.004767912 8 1 0.001071839 -0.000101423 0.000732026 9 6 0.002163510 0.000013265 0.001058697 10 6 0.002166393 -0.000014202 0.001059249 11 1 -0.000373990 -0.000054879 0.000219614 12 1 0.000250290 0.000010768 -0.000490514 13 1 0.000250803 -0.000011118 -0.000490767 14 1 -0.000373968 0.000055117 0.000219583 15 6 -0.006816140 -0.000036606 -0.005611932 16 1 -0.000545046 0.000006117 -0.000430269 17 6 -0.006817127 0.000035992 -0.005613487 18 1 -0.000544869 -0.000006169 -0.000430112 19 8 -0.002964926 -0.000052859 -0.001096945 20 8 -0.002967661 0.000054614 -0.001101670 21 6 -0.001033432 0.000000783 0.000661972 22 1 -0.000142724 0.000000257 0.000254015 23 1 0.000115867 -0.000000143 0.000013941 ------------------------------------------------------------------- Cartesian Forces: Max 0.006901358 RMS 0.002214061 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 = 0.003374763 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.86722 # 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 1.249577 1.416389 0.455625 2 1 0 1.152380 2.496804 0.366312 3 6 0 0.653110 0.731256 1.445528 4 1 0 0.078391 1.228543 2.223563 5 6 0 0.652544 -0.729899 1.446106 6 1 0 0.077399 -1.226132 2.224499 7 6 0 1.248532 -1.416266 0.456768 8 1 0 1.150496 -2.496675 0.368286 9 6 0 2.150779 0.771242 -0.557440 10 6 0 2.150337 -0.772595 -0.556700 11 1 0 1.917811 1.146226 -1.573144 12 1 0 3.184669 1.125928 -0.346759 13 1 0 3.183969 -1.127674 -0.345404 14 1 0 1.917425 -1.148411 -1.572107 15 6 0 -0.799197 0.672624 -1.160225 16 1 0 -0.284581 1.450354 -1.679620 17 6 0 -0.799438 -0.673369 -1.159755 18 1 0 -0.285145 -1.451643 -1.678654 19 8 0 -1.746355 1.167428 -0.248561 20 8 0 -1.746742 -1.167203 -0.247707 21 6 0 -2.392108 0.000434 0.338795 22 1 0 -3.446260 0.000499 0.032907 23 1 0 -2.194894 0.000798 1.417862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088449 0.000000 3 C 1.343535 2.128646 0.000000 4 H 2.128983 2.492252 1.087629 0.000000 5 C 2.438043 3.439099 1.461156 2.183939 0.000000 6 H 3.389076 4.297522 2.183943 2.454676 1.087628 7 C 2.832656 3.915297 2.438037 3.389073 1.343537 8 H 3.915292 4.993480 3.439096 4.297524 2.128649 9 C 1.501559 2.197199 2.501298 3.498271 2.917590 10 C 2.574455 3.540740 2.917562 4.003421 2.501287 11 H 2.153005 2.484238 3.299098 4.219625 3.773144 12 H 2.114892 2.553032 3.126795 4.033119 3.615262 13 H 3.294810 4.215535 3.615011 4.668615 3.126634 14 H 3.337052 4.198852 3.773296 4.841392 3.299195 15 C 2.713233 3.076784 2.983719 3.539665 3.296602 16 H 2.629461 2.710305 3.341095 3.926295 3.924522 17 C 3.342904 4.023490 3.297024 3.979284 2.983615 18 H 3.890518 4.673179 3.925033 4.747932 3.341303 19 O 3.087631 3.247764 2.969447 3.073244 3.496636 20 O 4.018401 4.712417 3.497210 3.895880 2.969311 21 C 3.909022 4.335437 3.321493 3.341253 3.321059 22 H 4.922837 5.243109 4.397083 4.327844 4.396682 23 H 3.846320 4.305815 2.940317 2.706351 2.939834 6 7 8 9 10 6 H 0.000000 7 C 2.128984 0.000000 8 H 2.492256 1.088450 0.000000 9 C 4.003447 2.574463 3.540737 0.000000 10 C 3.498261 1.501560 2.197210 1.543837 0.000000 11 H 4.841207 3.336892 4.198649 1.107494 2.183827 12 H 4.668905 3.295002 4.215733 1.113156 2.172167 13 H 4.032972 2.114872 2.553141 2.172170 1.113159 14 H 4.219710 2.153022 2.484175 2.183820 1.107492 15 C 3.978700 3.342353 4.022698 3.012546 3.339558 16 H 4.747289 3.890001 4.672515 2.766127 3.482998 17 C 3.539430 2.712789 3.075970 3.339681 3.012423 18 H 3.926436 2.629343 2.709819 3.483112 2.766127 19 O 3.895027 4.017750 4.711464 3.929380 4.363811 20 O 3.072908 3.087067 3.246680 4.363963 3.929175 21 C 3.340481 3.908353 4.334335 4.694168 4.693963 22 H 4.327109 4.922190 5.241995 5.680616 5.680423 23 H 2.705428 3.845641 4.304720 4.835316 4.835087 11 12 13 14 15 11 H 0.000000 12 H 1.763338 0.000000 13 H 2.877694 2.253603 0.000000 14 H 2.294637 2.877499 1.763339 0.000000 15 C 2.788715 4.091259 4.446416 3.296338 0.000000 16 H 2.225839 3.730612 4.522964 3.407927 1.067457 17 C 3.296249 4.446521 4.091099 2.788735 1.345993 18 H 3.407796 4.522989 3.730585 2.225897 2.246226 19 O 3.896291 4.932176 5.439207 4.531906 1.404661 20 O 4.531852 5.439400 4.931837 3.896218 2.261746 21 C 4.852191 5.730372 5.730043 4.852161 2.288289 22 H 5.715361 6.736465 6.736158 5.715346 2.980312 23 H 5.212722 5.772305 5.771891 5.212654 3.007633 16 17 18 19 20 16 H 0.000000 17 C 2.246228 0.000000 18 H 2.901998 1.067457 0.000000 19 O 2.065130 2.261739 3.322625 0.000000 20 O 3.322634 1.404667 2.065136 2.334631 0.000000 21 C 3.258518 2.288288 3.258516 1.457347 1.457346 22 H 3.876989 2.980303 3.876958 2.081016 2.081017 23 H 3.917257 3.007642 3.917287 2.083069 2.083071 21 22 23 21 C 0.000000 22 H 1.097635 0.000000 23 H 1.096941 1.866552 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): 1.8447618 0.9924822 0.9276456 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 375.6840297659 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.447536693254E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 0.006147707 0.000560413 0.004199658 2 1 0.000951462 0.000068203 0.000649988 3 6 0.000975638 0.000084854 0.000448267 4 1 -0.000009300 -0.000006426 -0.000023060 5 6 0.000978497 -0.000084390 0.000449805 6 1 -0.000008899 0.000006464 -0.000022837 7 6 0.006152965 -0.000561577 0.004204228 8 1 0.000952150 -0.000068403 0.000650646 9 6 0.002075121 0.000010255 0.001000684 10 6 0.002077635 -0.000011035 0.001001247 11 1 -0.000308857 -0.000047778 0.000208482 12 1 0.000222370 0.000010752 -0.000418824 13 1 0.000222806 -0.000011039 -0.000418991 14 1 -0.000308797 0.000047978 0.000208461 15 6 -0.006129554 -0.000024656 -0.004907345 16 1 -0.000516307 0.000003962 -0.000406080 17 6 -0.006130121 0.000024204 -0.004908317 18 1 -0.000516140 -0.000004011 -0.000405935 19 8 -0.002940966 -0.000047325 -0.001201557 20 8 -0.002943585 0.000048733 -0.001205708 21 6 -0.000941121 0.000000709 0.000629809 22 1 -0.000134063 0.000000242 0.000259665 23 1 0.000131359 -0.000000130 0.000007713 ------------------------------------------------------------------- Cartesian Forces: Max 0.006152965 RMS 0.001991789 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 = 0.003607106 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.12507 # 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 1.263171 1.417496 0.464802 2 1 0 1.177154 2.499499 0.383127 3 6 0 0.655454 0.731381 1.446670 4 1 0 0.078436 1.228426 2.223203 5 6 0 0.654895 -0.730022 1.447252 6 1 0 0.077456 -1.226014 2.224145 7 6 0 1.262137 -1.417376 0.465956 8 1 0 1.175287 -2.499376 0.385119 9 6 0 2.155486 0.771210 -0.555131 10 6 0 2.155050 -0.772564 -0.554390 11 1 0 1.909853 1.145251 -1.568442 12 1 0 3.191492 1.126496 -0.357277 13 1 0 3.190804 -1.128250 -0.355925 14 1 0 1.909469 -1.147431 -1.567406 15 6 0 -0.812772 0.672553 -1.171000 16 1 0 -0.298391 1.450380 -1.690368 17 6 0 -0.813014 -0.673299 -1.170531 18 1 0 -0.298951 -1.451671 -1.689398 19 8 0 -1.751502 1.167369 -0.250727 20 8 0 -1.751894 -1.167141 -0.249880 21 6 0 -2.394213 0.000435 0.340238 22 1 0 -3.450060 0.000505 0.040150 23 1 0 -2.191014 0.000795 1.418184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088485 0.000000 3 C 1.343182 2.128271 0.000000 4 H 2.128689 2.491724 1.087661 0.000000 5 C 2.438656 3.440193 1.461403 2.184015 0.000000 6 H 3.389594 4.298619 2.184019 2.454440 1.087660 7 C 2.834873 3.918673 2.438651 3.389592 1.343183 8 H 3.918669 4.998876 3.440190 4.298621 2.128273 9 C 1.501392 2.196463 2.501778 3.498903 2.918049 10 C 2.574989 3.541415 2.918026 4.003911 2.501768 11 H 2.150906 2.485852 3.291763 4.211600 3.766428 12 H 2.116346 2.547724 3.137169 4.044797 3.624543 13 H 3.296997 4.214445 3.624303 4.678959 3.137016 14 H 3.335630 4.200115 3.766582 4.833849 3.291861 15 C 2.745965 3.116544 3.001890 3.553007 3.313081 16 H 2.661638 2.752683 3.356752 3.937931 3.937965 17 C 3.369909 4.054784 3.313498 3.991074 3.001793 18 H 3.913173 4.699573 3.938467 4.757498 3.356958 19 O 3.108504 3.279233 2.977362 3.077781 3.503423 20 O 4.035063 4.735427 3.503996 3.899357 2.977240 21 C 3.924288 4.359108 3.325499 3.341783 3.325072 22 H 4.939913 5.270077 4.400878 4.327100 4.400484 23 H 3.853229 4.319655 2.938869 2.702876 2.938390 6 7 8 9 10 6 H 0.000000 7 C 2.128689 0.000000 8 H 2.491726 1.088486 0.000000 9 C 4.003934 2.574995 3.541411 0.000000 10 C 3.498895 1.501393 2.196472 1.543774 0.000000 11 H 4.833662 3.335471 4.199916 1.107719 2.183217 12 H 4.679237 3.297182 4.214640 1.112961 2.172440 13 H 4.044657 2.116327 2.547831 2.172444 1.112964 14 H 4.211686 2.150923 2.485786 2.183210 1.107717 15 C 3.990497 3.369373 4.054012 3.033081 3.358055 16 H 4.756864 3.912673 4.698930 2.787750 3.500186 17 C 3.552781 2.745540 3.115757 3.358172 3.032966 18 H 3.938073 2.661526 2.752214 3.500289 2.787749 19 O 3.898507 4.034422 4.734492 3.938802 4.372265 20 O 3.077464 3.107961 3.278179 4.372414 3.938607 21 C 3.341022 3.923632 4.358027 4.700590 4.700391 22 H 4.326378 4.939281 5.268989 5.689508 5.689321 23 H 2.701960 3.852557 4.318571 4.835243 4.835018 11 12 13 14 15 11 H 0.000000 12 H 1.763483 0.000000 13 H 2.877471 2.254746 0.000000 14 H 2.292682 2.877280 1.763483 0.000000 15 C 2.791790 4.111245 4.464959 3.298496 0.000000 16 H 2.232557 3.749842 4.539224 3.411509 1.067402 17 C 3.298403 4.465055 4.111098 2.791814 1.345852 18 H 3.411370 4.539238 3.749819 2.232613 2.246124 19 O 3.891322 4.944312 5.450442 4.527102 1.404621 20 O 4.527047 5.450630 4.943988 3.891252 2.261611 21 C 4.845477 5.740614 5.740295 4.845450 2.288348 22 H 5.711977 6.748039 6.747744 5.711965 2.978896 23 H 5.200656 5.778481 5.778077 5.200589 3.009100 16 17 18 19 20 16 H 0.000000 17 C 2.246126 0.000000 18 H 2.902051 1.067401 0.000000 19 O 2.064992 2.261605 3.322506 0.000000 20 O 3.322513 1.404626 2.064997 2.334510 0.000000 21 C 3.258553 2.288347 3.258552 1.457412 1.457412 22 H 3.876835 2.978888 3.876808 2.081173 2.081174 23 H 3.917450 3.009108 3.917476 2.083106 2.083107 21 22 23 21 C 0.000000 22 H 1.097664 0.000000 23 H 1.096931 1.866594 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): 1.8392942 0.9852792 0.9223945 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 375.1932886565 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.460073214755E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=1.09D-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=2.70D-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 0.005456123 0.000406991 0.003682751 2 1 0.000836187 0.000042249 0.000570944 3 6 0.001060542 0.000065130 0.000469458 4 1 0.000016855 -0.000004122 -0.000009939 5 6 0.001063135 -0.000064869 0.000470868 6 1 0.000017236 0.000004135 -0.000009719 7 6 0.005460648 -0.000407933 0.003686564 8 1 0.000836815 -0.000042399 0.000571510 9 6 0.001981313 0.000008842 0.000948855 10 6 0.001983511 -0.000009476 0.000949430 11 1 -0.000248656 -0.000041243 0.000195737 12 1 0.000198258 0.000010049 -0.000351742 13 1 0.000198632 -0.000010276 -0.000351846 14 1 -0.000248571 0.000041406 0.000195728 15 6 -0.005501699 -0.000016499 -0.004283710 16 1 -0.000483636 0.000002407 -0.000377325 17 6 -0.005502008 0.000016176 -0.004284310 18 1 -0.000483485 -0.000002452 -0.000377200 19 8 -0.002901331 -0.000039928 -0.001276668 20 8 -0.002903757 0.000041060 -0.001280255 21 6 -0.000854905 0.000000643 0.000597014 22 1 -0.000124563 0.000000227 0.000262625 23 1 0.000143358 -0.000000120 0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.005502008 RMS 0.001791043 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 = 0.003792918 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.38291 # 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 1.276618 1.418384 0.473763 2 1 0 1.201357 2.501758 0.399526 3 6 0 0.658284 0.731475 1.448001 4 1 0 0.079246 1.228346 2.223177 5 6 0 0.657731 -0.730116 1.448587 6 1 0 0.078277 -1.225934 2.224125 7 6 0 1.275595 -1.418266 0.474925 8 1 0 1.199508 -2.501641 0.401534 9 6 0 2.160500 0.771175 -0.552683 10 6 0 2.160068 -0.772531 -0.551940 11 1 0 1.902755 1.144335 -1.563538 12 1 0 3.198346 1.127078 -0.367048 13 1 0 3.197670 -1.128838 -0.365698 14 1 0 1.902374 -1.146512 -1.562503 15 6 0 -0.826371 0.672497 -1.181502 16 1 0 -0.312760 1.450377 -1.701458 17 6 0 -0.826614 -0.673245 -1.181035 18 1 0 -0.313316 -1.451669 -1.700483 19 8 0 -1.757155 1.167317 -0.253269 20 8 0 -1.757551 -1.167087 -0.252428 21 6 0 -2.396347 0.000437 0.341762 22 1 0 -3.454066 0.000512 0.048273 23 1 0 -2.186353 0.000791 1.418408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088519 0.000000 3 C 1.342878 2.127941 0.000000 4 H 2.128441 2.491268 1.087687 0.000000 5 C 2.439130 3.441086 1.461592 2.184081 0.000000 6 H 3.390015 4.299553 2.184085 2.454280 1.087686 7 C 2.836651 3.921452 2.439126 3.390014 1.342879 8 H 3.921448 5.003400 3.441083 4.299555 2.127943 9 C 1.501239 2.195808 2.502192 3.499431 2.918436 10 C 2.575395 3.541946 2.918417 4.004323 2.502184 11 H 2.148894 2.487605 3.284590 4.203743 3.759861 12 H 2.117750 2.542705 3.146875 4.055651 3.633239 13 H 3.299011 4.213319 3.633008 4.688620 3.146728 14 H 3.334163 4.201292 3.760017 4.826502 3.284689 15 C 2.778274 3.155555 3.020259 3.566644 3.329752 16 H 2.694203 2.795011 3.373253 3.950408 3.952111 17 C 3.396593 4.085521 3.330163 4.003160 3.020169 18 H 3.936043 4.725871 3.952604 4.767777 3.373457 19 O 3.129758 3.310539 2.986406 3.083646 3.511159 20 O 4.051937 4.758215 3.511731 3.903914 2.986298 21 C 3.939374 4.382171 3.330007 3.343059 3.329588 22 H 4.956891 5.296468 4.405107 4.326902 4.404721 23 H 3.859286 4.332383 2.937130 2.699534 2.936656 6 7 8 9 10 6 H 0.000000 7 C 2.128441 0.000000 8 H 2.491269 1.088520 0.000000 9 C 4.004342 2.575401 3.541943 0.000000 10 C 3.499424 1.501239 2.195817 1.543706 0.000000 11 H 4.826312 3.334005 4.201096 1.107930 2.182640 12 H 4.688888 3.299192 4.213511 1.112768 2.172722 13 H 4.055517 2.117731 2.542810 2.172725 1.112770 14 H 4.203830 2.148910 2.487536 2.182634 1.107928 15 C 4.002590 3.396072 4.084769 3.053939 3.376873 16 H 4.767153 3.935559 4.725249 2.810340 3.518180 17 C 3.566428 2.777866 3.154794 3.376984 3.053832 18 H 3.950551 2.694096 2.794558 3.518273 2.810339 19 O 3.903068 4.051306 4.757297 3.948999 4.381421 20 O 3.083349 3.129234 3.309516 4.381568 3.948813 21 C 3.342310 3.938732 4.381111 4.707326 4.707133 22 H 4.326193 4.956274 5.295405 5.698984 5.698803 23 H 2.698627 3.858623 4.331311 4.834648 4.834427 11 12 13 14 15 11 H 0.000000 12 H 1.763645 0.000000 13 H 2.877315 2.255917 0.000000 14 H 2.290848 2.877128 1.763645 0.000000 15 C 2.795838 4.131383 4.483664 3.301516 0.000000 16 H 2.240802 3.770019 4.556284 3.416133 1.067355 17 C 3.301418 4.483753 4.131246 2.795868 1.345742 18 H 3.415986 4.556287 3.769999 2.240857 2.246029 19 O 3.887451 4.956971 5.462166 4.523279 1.404572 20 O 4.523221 5.462348 4.956662 3.887386 2.261492 21 C 4.839520 5.750854 5.750546 4.839496 2.288411 22 H 5.709799 6.759899 6.759614 5.709791 2.978035 23 H 5.188498 5.783716 5.783321 5.188432 3.010029 16 17 18 19 20 16 H 0.000000 17 C 2.246031 0.000000 18 H 2.902046 1.067354 0.000000 19 O 2.064861 2.261487 3.322377 0.000000 20 O 3.322383 1.404577 2.064865 2.334405 0.000000 21 C 3.258590 2.288410 3.258588 1.457476 1.457476 22 H 3.877044 2.978028 3.877021 2.081314 2.081315 23 H 3.917297 3.010037 3.917320 2.083146 2.083148 21 22 23 21 C 0.000000 22 H 1.097682 0.000000 23 H 1.096934 1.866645 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): 1.8340439 0.9779232 0.9169936 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 374.6970583095 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= 0.000246 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) = -0.471296728102E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=4.68D-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=3.07D-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 0.004820124 0.000291280 0.003210674 2 1 0.000727382 0.000022800 0.000495660 3 6 0.001135795 0.000050201 0.000492539 4 1 0.000038842 -0.000002740 0.000001936 5 6 0.001138112 -0.000050113 0.000493829 6 1 0.000039196 0.000002737 0.000002146 7 6 0.004824035 -0.000292049 0.003213872 8 1 0.000727950 -0.000022910 0.000496144 9 6 0.001884786 0.000008232 0.000901668 10 6 0.001886710 -0.000008732 0.000902248 11 1 -0.000193922 -0.000035313 0.000181674 12 1 0.000177736 0.000009022 -0.000289973 13 1 0.000178056 -0.000009200 -0.000290027 14 1 -0.000193822 0.000035442 0.000181672 15 6 -0.004931128 -0.000010980 -0.003735500 16 1 -0.000448784 0.000001268 -0.000346159 17 6 -0.004931296 0.000010763 -0.003735896 18 1 -0.000448650 -0.000001305 -0.000346051 19 8 -0.002845244 -0.000032366 -0.001323573 20 8 -0.002847432 0.000033278 -0.001326609 21 6 -0.000775785 0.000000580 0.000562613 22 1 -0.000114286 0.000000209 0.000262648 23 1 0.000151624 -0.000000105 -0.000005535 ------------------------------------------------------------------- Cartesian Forces: Max 0.004931296 RMS 0.001610592 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 = 0.003915967 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.64075 # 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 1.289869 1.419085 0.482468 2 1 0 1.224791 2.503613 0.415349 3 6 0 0.661651 0.731546 1.449552 4 1 0 0.080862 1.228290 2.223526 5 6 0 0.661104 -0.730187 1.450141 6 1 0 0.079905 -1.225878 2.224481 7 6 0 1.288858 -1.418969 0.483639 8 1 0 1.222959 -2.503501 0.417374 9 6 0 2.165826 0.771140 -0.550082 10 6 0 2.165400 -0.772497 -0.549337 11 1 0 1.896633 1.143480 -1.558468 12 1 0 3.205253 1.127658 -0.375956 13 1 0 3.204587 -1.129425 -0.374606 14 1 0 1.896255 -1.145654 -1.557433 15 6 0 -0.839990 0.672454 -1.191742 16 1 0 -0.327592 1.450353 -1.712782 17 6 0 -0.840233 -0.673202 -1.191275 18 1 0 -0.328144 -1.451646 -1.711804 19 8 0 -1.763329 1.167275 -0.256186 20 8 0 -1.763730 -1.167044 -0.255351 21 6 0 -2.398511 0.000439 0.343361 22 1 0 -3.458266 0.000519 0.057282 23 1 0 -2.180908 0.000788 1.418512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088550 0.000000 3 C 1.342617 2.127657 0.000000 4 H 2.128235 2.490888 1.087707 0.000000 5 C 2.439489 3.441802 1.461733 2.184133 0.000000 6 H 3.390347 4.300328 2.184136 2.454168 1.087706 7 C 2.838055 3.923700 2.439486 3.390345 1.342618 8 H 3.923697 5.007115 3.441800 4.300329 2.127659 9 C 1.501097 2.195237 2.502528 3.499852 2.918744 10 C 2.575696 3.542353 2.918727 4.004650 2.502521 11 H 2.146984 2.489435 3.277660 4.196153 3.753517 12 H 2.119083 2.538040 3.155835 4.065618 3.641279 13 H 3.300851 4.212195 3.641056 4.697527 3.155693 14 H 3.332684 4.202367 3.753676 4.819430 3.277760 15 C 2.810113 3.193619 3.038889 3.580639 3.346674 16 H 2.726955 2.836934 3.390523 3.963669 3.966908 17 C 3.422926 4.115546 3.347080 4.015589 3.038806 18 H 3.959026 4.751890 3.967391 4.778720 3.390724 19 O 3.151355 3.341500 2.996653 3.090912 3.519914 20 O 4.069018 4.780671 3.520484 3.909600 2.996559 21 C 3.954245 4.404473 3.335081 3.345135 3.334669 22 H 4.973721 5.322097 4.409822 4.327293 4.409444 23 H 3.864458 4.343875 2.935151 2.696370 2.934681 6 7 8 9 10 6 H 0.000000 7 C 2.128234 0.000000 8 H 2.490889 1.088550 0.000000 9 C 4.004666 2.575700 3.542350 0.000000 10 C 3.499845 1.501097 2.195245 1.543638 0.000000 11 H 4.819239 3.332528 4.202173 1.108127 2.182098 12 H 4.697787 3.301028 4.212384 1.112579 2.173004 13 H 4.065488 2.119066 2.538142 2.173008 1.112582 14 H 4.196241 2.147000 2.489365 2.182092 1.108125 15 C 4.015027 3.422418 4.114815 3.075126 3.396018 16 H 4.778107 3.958559 4.751288 2.833785 3.536902 17 C 3.580432 2.809722 3.192884 3.396122 3.075025 18 H 3.963813 2.726854 2.836497 3.536985 2.833784 19 O 3.908760 4.068396 4.779770 3.959995 4.391306 20 O 3.090634 3.150851 3.340507 4.391450 3.959818 21 C 3.344400 3.953616 4.403434 4.714382 4.714194 22 H 4.326598 4.973119 5.321057 5.709042 5.708867 23 H 2.695472 3.863802 4.342815 4.833518 4.833300 11 12 13 14 15 11 H 0.000000 12 H 1.763823 0.000000 13 H 2.877216 2.257083 0.000000 14 H 2.289135 2.877032 1.763824 0.000000 15 C 2.800974 4.151711 4.502564 3.305493 0.000000 16 H 2.250591 3.791073 4.574086 3.421825 1.067315 17 C 3.305390 4.502644 4.151585 2.801009 1.345656 18 H 3.421669 4.574078 3.791057 2.250647 2.245941 19 O 3.884820 4.970184 5.474399 4.520558 1.404517 20 O 4.520497 5.474577 4.969890 3.884761 2.261388 21 C 4.834434 5.761094 5.760796 4.834414 2.288478 22 H 5.708936 6.772047 6.771773 5.708933 2.977738 23 H 5.176340 5.787977 5.787590 5.176276 3.010418 16 17 18 19 20 16 H 0.000000 17 C 2.245942 0.000000 18 H 2.901999 1.067315 0.000000 19 O 2.064739 2.261383 3.322248 0.000000 20 O 3.322253 1.404521 2.064742 2.334319 0.000000 21 C 3.258632 2.288477 3.258630 1.457539 1.457538 22 H 3.877662 2.977732 3.877643 2.081440 2.081441 23 H 3.916761 3.010425 3.916781 2.083189 2.083191 21 22 23 21 C 0.000000 22 H 1.097689 0.000000 23 H 1.096951 1.866706 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): 1.8289941 0.9704195 0.9114400 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 374.1950172081 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.481335722852E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=1.80D-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 0.004239468 0.000205408 0.002782662 2 1 0.000626520 0.000009110 0.000425283 3 6 0.001197908 0.000038625 0.000516589 4 1 0.000057059 -0.000001958 0.000012644 5 6 0.001199955 -0.000038673 0.000517748 6 1 0.000057376 0.000001943 0.000012839 7 6 0.004242865 -0.000206040 0.002785361 8 1 0.000627031 -0.000009186 0.000425696 9 6 0.001787199 0.000007850 0.000857316 10 6 0.001788891 -0.000008245 0.000857899 11 1 -0.000145032 -0.000029964 0.000166649 12 1 0.000160479 0.000007899 -0.000234029 13 1 0.000160756 -0.000008029 -0.000234050 14 1 -0.000144924 0.000030063 0.000166656 15 6 -0.004415440 -0.000007284 -0.003256381 16 1 -0.000413102 0.000000421 -0.000314214 17 6 -0.004415537 0.000007148 -0.003256645 18 1 -0.000412993 -0.000000453 -0.000314133 19 8 -0.002772398 -0.000025685 -0.001344052 20 8 -0.002774310 0.000026428 -0.001346587 21 6 -0.000704471 0.000000526 0.000525737 22 1 -0.000103361 0.000000192 0.000259580 23 1 0.000156059 -0.000000097 -0.000012569 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415537 RMS 0.001449016 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 = 0.003965906 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.89858 # 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 1.302875 1.419630 0.490880 2 1 0 1.247268 2.505104 0.430448 3 6 0 0.665599 0.731598 1.451355 4 1 0 0.083323 1.228245 2.224294 5 6 0 0.665058 -0.730239 1.451948 6 1 0 0.082377 -1.225833 2.225256 7 6 0 1.301874 -1.419516 0.492059 8 1 0 1.245454 -2.504996 0.432488 9 6 0 2.171469 0.771107 -0.547319 10 6 0 2.171048 -0.772465 -0.546573 11 1 0 1.891588 1.142686 -1.553273 12 1 0 3.212233 1.128225 -0.383895 13 1 0 3.211578 -1.129996 -0.382544 14 1 0 1.891214 -1.144857 -1.552237 15 6 0 -0.853622 0.672420 -1.201726 16 1 0 -0.342792 1.450315 -1.724240 17 6 0 -0.853866 -0.673168 -1.201261 18 1 0 -0.343340 -1.451608 -1.723259 19 8 0 -1.770031 1.167244 -0.259472 20 8 0 -1.770435 -1.167011 -0.258643 21 6 0 -2.400710 0.000440 0.345022 22 1 0 -3.462644 0.000526 0.067153 23 1 0 -2.174700 0.000785 1.418469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088576 0.000000 3 C 1.342394 2.127419 0.000000 4 H 2.128065 2.490586 1.087722 0.000000 5 C 2.439754 3.442364 1.461837 2.184169 0.000000 6 H 3.390597 4.300953 2.184172 2.454078 1.087721 7 C 2.839146 3.925483 2.439751 3.390596 1.342394 8 H 3.925480 5.010100 3.442363 4.300954 2.127421 9 C 1.500965 2.194749 2.502779 3.500167 2.918969 10 C 2.575910 3.542653 2.918955 4.004889 2.502773 11 H 2.145190 2.491280 3.271059 4.188932 3.747475 12 H 2.120329 2.533779 3.163985 4.074645 3.648603 13 H 3.302516 4.211107 3.648387 4.705623 3.163847 14 H 3.331226 4.203322 3.747637 4.812720 3.271161 15 C 2.841429 3.230552 3.057838 3.595055 3.363901 16 H 2.759695 2.878116 3.408491 3.977664 3.982304 17 C 3.448866 4.144714 3.364300 4.028414 3.057761 18 H 3.982015 4.777453 3.982778 4.790285 3.408691 19 O 3.173244 3.371936 3.008157 3.099634 3.529739 20 O 4.086286 4.802687 3.530307 3.916458 3.008076 21 C 3.968868 4.425876 3.340780 3.348072 3.340376 22 H 4.990347 5.346790 4.415073 4.328328 4.414702 23 H 3.868730 4.354040 2.932997 2.693451 2.932532 6 7 8 9 10 6 H 0.000000 7 C 2.128064 0.000000 8 H 2.490586 1.088576 0.000000 9 C 4.004903 2.575914 3.542651 0.000000 10 C 3.500161 1.500965 2.194755 1.543572 0.000000 11 H 4.812526 3.331070 4.203132 1.108309 2.181592 12 H 4.705875 3.302689 4.211294 1.112399 2.173281 13 H 4.074519 2.120312 2.533879 2.173285 1.112401 14 H 4.189021 2.145205 2.491208 2.181586 1.108307 15 C 4.027861 3.448372 4.144002 3.096638 3.415487 16 H 4.789682 3.981562 4.776870 2.857967 3.556268 17 C 3.594858 2.841053 3.229841 3.415586 3.096544 18 H 3.977811 2.759600 2.877696 3.556341 2.857967 19 O 3.915623 4.085673 4.801802 3.971801 4.401931 20 O 3.099375 3.172758 3.370972 4.402073 3.971632 21 C 3.347350 3.968251 4.424858 4.721760 4.721578 22 H 4.327648 4.989758 5.345773 5.719668 5.719498 23 H 2.692563 3.868082 4.352993 4.831864 4.831649 11 12 13 14 15 11 H 0.000000 12 H 1.764018 0.000000 13 H 2.877162 2.258222 0.000000 14 H 2.287543 2.876980 1.764018 0.000000 15 C 2.807296 4.172264 4.521683 3.310511 0.000000 16 H 2.261928 3.812935 4.592570 3.428598 1.067281 17 C 3.310401 4.521755 4.172148 2.807337 1.345589 18 H 3.428433 4.592552 3.812924 2.261985 2.245859 19 O 3.883551 4.983970 5.487156 4.519045 1.404456 20 O 4.518980 5.487329 4.983691 3.883498 2.261295 21 C 4.830327 5.771338 5.771049 4.830311 2.288551 22 H 5.709475 6.784477 6.784212 5.709476 2.978000 23 H 5.164289 5.791260 5.790881 5.164228 3.010276 16 17 18 19 20 16 H 0.000000 17 C 2.245860 0.000000 18 H 2.901923 1.067281 0.000000 19 O 2.064627 2.261292 3.322124 0.000000 20 O 3.322128 1.404460 2.064630 2.334255 0.000000 21 C 3.258682 2.288550 3.258681 1.457600 1.457600 22 H 3.878718 2.977995 3.878702 2.081550 2.081551 23 H 3.915820 3.010282 3.915837 2.083235 2.083238 21 22 23 21 C 0.000000 22 H 1.097686 0.000000 23 H 1.096982 1.866776 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): 1.8241283 0.9627776 0.9057355 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 373.6870738010 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= 0.000289 0.000000 0.000165 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) = -0.490313188836E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=9.65D-08 Max=8.99D-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 0.003713680 0.000142678 0.002397989 2 1 0.000534633 0.000000283 0.000360698 3 6 0.001244286 0.000029374 0.000540115 4 1 0.000071767 -0.000001535 0.000022143 5 6 0.001246074 -0.000029522 0.000541145 6 1 0.000072045 0.000001511 0.000022318 7 6 0.003716649 -0.000143203 0.002400283 8 1 0.000535089 -0.000000332 0.000361050 9 6 0.001689480 0.000007347 0.000814187 10 6 0.001690980 -0.000007659 0.000814762 11 1 -0.000102224 -0.000025152 0.000151033 12 1 0.000146052 0.000006813 -0.000184297 13 1 0.000146293 -0.000006902 -0.000184295 14 1 -0.000102115 0.000025222 0.000151048 15 6 -0.003951498 -0.000004854 -0.002839603 16 1 -0.000377655 -0.000000209 -0.000282739 17 6 -0.003951565 0.000004782 -0.002839799 18 1 -0.000377571 0.000000183 -0.000282683 19 8 -0.002683038 -0.000020406 -0.001340322 20 8 -0.002684671 0.000021021 -0.001342406 21 6 -0.000641394 0.000000474 0.000485779 22 1 -0.000091986 0.000000176 0.000253358 23 1 0.000156688 -0.000000089 -0.000019764 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951565 RMS 0.001304732 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 = 0.003944016 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.15641 # 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 1.315584 1.420046 0.498963 2 1 0 1.268629 2.506275 0.444690 3 6 0 0.670157 0.731635 1.453439 4 1 0 0.086655 1.228203 2.225520 5 6 0 0.669622 -0.730277 1.454035 6 1 0 0.085721 -1.225793 2.226489 7 6 0 1.314593 -1.419934 0.500150 8 1 0 1.266832 -2.506171 0.446745 9 6 0 2.177427 0.771075 -0.544392 10 6 0 2.177011 -0.772434 -0.543644 11 1 0 1.887702 1.141952 -1.547998 12 1 0 3.219306 1.128768 -0.390783 13 1 0 3.218661 -1.130543 -0.389431 14 1 0 1.887333 -1.144122 -1.546961 15 6 0 -0.867257 0.672394 -1.211463 16 1 0 -0.358264 1.450267 -1.735740 17 6 0 -0.867501 -0.673142 -1.210998 18 1 0 -0.358809 -1.451561 -1.734757 19 8 0 -1.777249 1.167222 -0.263109 20 8 0 -1.777658 -1.166987 -0.262285 21 6 0 -2.402951 0.000442 0.346724 22 1 0 -3.467176 0.000534 0.077823 23 1 0 -2.167790 0.000781 1.418249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088597 0.000000 3 C 1.342203 2.127226 0.000000 4 H 2.127926 2.490358 1.087733 0.000000 5 C 2.439942 3.442797 1.461913 2.184190 0.000000 6 H 3.390777 4.301442 2.184192 2.453997 1.087732 7 C 2.839980 3.926869 2.439940 3.390776 1.342204 8 H 3.926867 5.012446 3.442796 4.301443 2.127227 9 C 1.500842 2.194337 2.502948 3.500387 2.919118 10 C 2.576054 3.542865 2.919106 4.005048 2.502943 11 H 2.143526 2.493076 3.264874 4.182182 3.741813 12 H 2.121473 2.529957 3.171282 4.082699 3.655173 13 H 3.304005 4.210086 3.654963 4.712867 3.171148 14 H 3.329813 4.204148 3.741976 4.806452 3.264976 15 C 2.872166 3.266186 3.077150 3.609948 3.381474 16 H 2.792236 2.918254 3.427090 3.992349 3.998248 17 C 3.474373 4.172894 3.381866 4.041681 3.077079 18 H 4.004899 4.802395 3.998713 4.802433 3.427290 19 O 3.195354 3.401678 3.020938 3.109844 3.540659 20 O 4.103704 4.824161 3.541225 3.924509 3.020869 21 C 3.983209 4.446267 3.347156 3.351926 3.346759 22 H 5.006712 5.370398 4.420899 4.330068 4.420537 23 H 3.872117 4.362830 2.930755 2.690868 2.930296 6 7 8 9 10 6 H 0.000000 7 C 2.127925 0.000000 8 H 2.490358 1.088598 0.000000 9 C 4.005059 2.576057 3.542863 0.000000 10 C 3.500381 1.500842 2.194342 1.543510 0.000000 11 H 4.806257 3.329658 4.203960 1.108474 2.181124 12 H 4.713112 3.304175 4.210271 1.112229 2.173549 13 H 4.082575 2.121456 2.530055 2.173553 1.112231 14 H 4.182272 2.143541 2.493003 2.181119 1.108472 15 C 4.041138 3.473892 4.172201 3.118465 3.435270 16 H 4.801841 4.004461 4.801831 2.882766 3.576187 17 C 3.609761 2.871804 3.265499 3.435363 3.118377 18 H 3.992498 2.792146 2.917852 3.576251 2.882767 19 O 3.923681 4.103099 4.823291 3.984409 4.413291 20 O 3.109603 3.194887 3.400743 4.413430 3.984249 21 C 3.351217 3.982604 4.445269 4.729463 4.729286 22 H 4.329402 5.006136 5.369404 5.730831 5.730667 23 H 2.689990 3.871476 4.361795 4.829723 4.829511 11 12 13 14 15 11 H 0.000000 12 H 1.764226 0.000000 13 H 2.877145 2.259311 0.000000 14 H 2.286074 2.876965 1.764226 0.000000 15 C 2.814878 4.193066 4.541040 3.316633 0.000000 16 H 2.274789 3.835529 4.611672 3.436451 1.067252 17 C 3.316516 4.541105 4.192960 2.814926 1.345536 18 H 3.436277 4.611645 3.835524 2.274849 2.245782 19 O 3.883740 4.998334 5.500436 4.518821 1.404391 20 O 4.518752 5.500605 4.998069 3.883693 2.261214 21 C 4.827288 5.781592 5.781312 4.827277 2.288628 22 H 5.711466 6.797172 6.796916 5.711473 2.978796 23 H 5.152465 5.793596 5.793224 5.152407 3.009623 16 17 18 19 20 16 H 0.000000 17 C 2.245783 0.000000 18 H 2.901828 1.067252 0.000000 19 O 2.064528 2.261211 3.322009 0.000000 20 O 3.322013 1.404395 2.064531 2.334209 0.000000 21 C 3.258741 2.288628 3.258740 1.457661 1.457660 22 H 3.880215 2.978793 3.880202 2.081646 2.081646 23 H 3.914465 3.009628 3.914480 2.083283 2.083286 21 22 23 21 C 0.000000 22 H 1.097672 0.000000 23 H 1.097026 1.866855 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): 1.8194313 0.9550115 0.8998871 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 373.1734186443 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.498344718849E-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=3.90D-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=4.19D-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 0.003241956 0.000097592 0.002055808 2 1 0.000452361 -0.000004678 0.000302538 3 6 0.001273309 0.000021822 0.000561192 4 1 0.000083167 -0.000001308 0.000030329 5 6 0.001274857 -0.000022041 0.000562096 6 1 0.000083407 0.000001280 0.000030481 7 6 0.003244559 -0.000098030 0.002057767 8 1 0.000452768 0.000004646 0.000302839 9 6 0.001591999 0.000006597 0.000771007 10 6 0.001593334 -0.000006840 0.000771567 11 1 -0.000065607 -0.000020848 0.000135282 12 1 0.000133950 0.000005826 -0.000141005 13 1 0.000134159 -0.000005884 -0.000140984 14 1 -0.000065498 0.000020892 0.000135302 15 6 -0.003535650 -0.000003287 -0.002478338 16 1 -0.000343263 -0.000000675 -0.000252643 17 6 -0.003535721 0.000003266 -0.002478515 18 1 -0.000343201 0.000000655 -0.000252608 19 8 -0.002578016 -0.000016677 -0.001315039 20 8 -0.002579385 0.000017193 -0.001316720 21 6 -0.000586716 0.000000423 0.000442522 22 1 -0.000080442 0.000000158 0.000244042 23 1 0.000153672 -0.000000080 -0.000026921 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535721 RMS 0.001176049 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 = 0.003873067 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.41423 # 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 1.327953 1.420357 0.506687 2 1 0 1.288749 2.507174 0.457970 3 6 0 0.675337 0.731661 1.455827 4 1 0 0.090870 1.228161 2.227233 5 6 0 0.674809 -0.730303 1.456427 6 1 0 0.089947 -1.225751 2.228209 7 6 0 1.326972 -1.420246 0.507881 8 1 0 1.286970 -2.507074 0.460040 9 6 0 2.183690 0.771047 -0.541307 10 6 0 2.183279 -0.772407 -0.540557 11 1 0 1.885024 1.141280 -1.542693 12 1 0 3.226486 1.129278 -0.396567 13 1 0 3.225851 -1.131056 -0.395214 14 1 0 1.884661 -1.143449 -1.541655 15 6 0 -0.880882 0.672373 -1.220960 16 1 0 -0.373920 1.450212 -1.747202 17 6 0 -0.881126 -0.673122 -1.220496 18 1 0 -0.374462 -1.451506 -1.746217 19 8 0 -1.784960 1.167208 -0.267069 20 8 0 -1.785372 -1.166972 -0.266250 21 6 0 -2.405245 0.000444 0.348439 22 1 0 -3.471837 0.000541 0.089189 23 1 0 -2.160270 0.000778 1.417821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088614 0.000000 3 C 1.342042 2.127072 0.000000 4 H 2.127815 2.490197 1.087741 0.000000 5 C 2.440070 3.443123 1.461965 2.184195 0.000000 6 H 3.390898 4.301814 2.184198 2.453912 1.087741 7 C 2.840603 3.927923 2.440069 3.390897 1.342043 8 H 3.927921 5.014248 3.443122 4.301814 2.127074 9 C 1.500726 2.193994 2.503043 3.500523 2.919198 10 C 2.576143 3.543006 2.919188 4.005135 2.503038 11 H 2.142001 2.494767 3.259180 4.175989 3.736598 12 H 2.122504 2.526590 3.177708 4.089767 3.660968 13 H 3.305321 4.209157 3.660763 4.719241 3.177576 14 H 3.328472 4.204837 3.736763 4.800702 3.259284 15 C 2.902274 3.300393 3.096857 3.625360 3.399423 16 H 2.824408 2.957097 3.446252 4.007677 4.014688 17 C 3.499406 4.199986 3.399809 4.055427 3.096792 18 H 4.027579 4.826579 4.015145 4.815128 3.446452 19 O 3.217609 3.430579 3.034985 3.121538 3.552668 20 O 4.121225 4.845004 3.553231 3.933752 3.034928 21 C 3.997245 4.465567 3.354248 3.356747 3.353858 22 H 5.022764 5.392808 4.427334 4.332570 4.426979 23 H 3.874670 4.370247 2.928532 2.688726 2.928078 6 7 8 9 10 6 H 0.000000 7 C 2.127813 0.000000 8 H 2.490196 1.088615 0.000000 9 C 4.005145 2.576146 3.543004 0.000000 10 C 3.500518 1.500726 2.193999 1.543455 0.000000 11 H 4.800504 3.328317 4.204651 1.108624 2.180695 12 H 4.719480 3.305489 4.209341 1.112072 2.173803 13 H 4.089646 2.122487 2.526686 2.173807 1.112074 14 H 4.176081 2.142016 2.494692 2.180690 1.108622 15 C 4.054892 3.498937 4.199312 3.140583 3.455347 16 H 4.814546 4.027153 4.826031 2.908060 3.596567 17 C 3.625182 2.901926 3.299730 3.455433 3.140502 18 H 4.007830 2.824325 2.956712 3.596622 2.908063 19 O 3.932931 4.120629 4.844149 3.997790 4.425361 20 O 3.121314 3.217159 3.429672 4.425497 3.997639 21 C 3.356050 3.996652 4.464588 4.737489 4.737317 22 H 4.331917 5.022201 5.391836 5.742489 5.742331 23 H 2.687857 3.874036 4.369225 4.827161 4.826953 11 12 13 14 15 11 H 0.000000 12 H 1.764446 0.000000 13 H 2.877157 2.260335 0.000000 14 H 2.284729 2.876979 1.764446 0.000000 15 C 2.823760 4.214126 4.560643 3.323895 0.000000 16 H 2.289125 3.858774 4.631324 3.445361 1.067228 17 C 3.323771 4.560700 4.214030 2.823815 1.345495 18 H 3.445177 4.631289 3.858776 2.289188 2.245711 19 O 3.885443 5.013262 5.514223 4.519936 1.404324 20 O 4.519861 5.514388 5.013011 3.885403 2.261142 21 C 4.825381 5.791865 5.791593 4.825375 2.288709 22 H 5.714918 6.810105 6.809859 5.714931 2.980083 23 H 5.140991 5.795054 5.794690 5.140935 3.008494 16 17 18 19 20 16 H 0.000000 17 C 2.245712 0.000000 18 H 2.901719 1.067227 0.000000 19 O 2.064442 2.261139 3.321904 0.000000 20 O 3.321908 1.404327 2.064444 2.334180 0.000000 21 C 3.258808 2.288709 3.258807 1.457719 1.457719 22 H 3.882134 2.980080 3.882124 2.081727 2.081727 23 H 3.912707 3.008499 3.912720 2.083332 2.083335 21 22 23 21 C 0.000000 22 H 1.097647 0.000000 23 H 1.097083 1.866942 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): 1.8148895 0.9471401 0.8939067 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 372.6545389892 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.505536829289E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=8.37D-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 0.002822956 0.000065759 0.001754986 2 1 0.000379975 -0.000006788 0.000251177 3 6 0.001284340 0.000015614 0.000577751 4 1 0.000091458 -0.000001181 0.000037082 5 6 0.001285669 -0.000015876 0.000578534 6 1 0.000091662 0.000001150 0.000037212 7 6 0.002825246 -0.000066132 0.001756667 8 1 0.000380336 0.000006769 0.000251433 9 6 0.001494830 0.000005604 0.000726959 10 6 0.001496026 -0.000005798 0.000727503 11 1 -0.000035142 -0.000017039 0.000119861 12 1 0.000123630 0.000004965 -0.000104211 13 1 0.000123814 -0.000004996 -0.000104179 14 1 -0.000035036 0.000017061 0.000119886 15 6 -0.003163921 -0.000002297 -0.002165933 16 1 -0.000310536 -0.000001011 -0.000224540 17 6 -0.003163998 0.000002315 -0.002166092 18 1 -0.000310492 0.000000996 -0.000224520 19 8 -0.002458813 -0.000014398 -0.001271246 20 8 -0.002459932 0.000014839 -0.001272586 21 6 -0.000540324 0.000000375 0.000396179 22 1 -0.000069082 0.000000141 0.000231841 23 1 0.000147336 -0.000000071 -0.000033763 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163998 RMS 0.001061228 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 = 0.003797772 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.67205 # 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 1.339950 1.420584 0.514033 2 1 0 1.307553 2.507849 0.470225 3 6 0 0.681135 0.731678 1.458535 4 1 0 0.095956 1.228114 2.229451 5 6 0 0.680612 -0.730321 1.459138 6 1 0 0.095043 -1.225706 2.230433 7 6 0 1.338978 -1.420476 0.515235 8 1 0 1.305791 -2.507752 0.472308 9 6 0 2.190240 0.771022 -0.538075 10 6 0 2.189835 -0.772383 -0.537322 11 1 0 1.883567 1.140669 -1.537403 12 1 0 3.233781 1.129751 -0.401234 13 1 0 3.233154 -1.131530 -0.399879 14 1 0 1.883209 -1.142837 -1.536363 15 6 0 -0.894480 0.672357 -1.230224 16 1 0 -0.389677 1.450152 -1.758560 17 6 0 -0.894725 -0.673106 -1.229761 18 1 0 -0.390217 -1.451447 -1.757574 19 8 0 -1.793124 1.167200 -0.271316 20 8 0 -1.793540 -1.166963 -0.270501 21 6 0 -2.407610 0.000445 0.350134 22 1 0 -3.476600 0.000549 0.101111 23 1 0 -2.152269 0.000775 1.417157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088629 0.000000 3 C 1.341906 2.126955 0.000000 4 H 2.127727 2.490093 1.087747 0.000000 5 C 2.440152 3.443363 1.461999 2.184187 0.000000 6 H 3.390969 4.302086 2.184189 2.453820 1.087747 7 C 2.841060 3.928708 2.440151 3.390968 1.341906 8 H 3.928706 5.015602 3.443362 4.302086 2.126956 9 C 1.500619 2.193712 2.503077 3.500594 2.919224 10 C 2.576191 3.543091 2.919215 4.005165 2.503073 11 H 2.140622 2.496306 3.254037 4.170418 3.731884 12 H 2.123416 2.523678 3.183269 4.095866 3.665995 13 H 3.306470 4.208337 3.665794 4.724754 3.183140 14 H 3.327219 4.205388 3.732051 4.795523 3.254142 15 C 2.931715 3.333093 3.116971 3.641315 3.417761 16 H 2.856075 2.994461 3.465912 4.023602 4.031571 17 C 3.523936 4.225926 3.418140 4.069672 3.116911 18 H 4.049968 4.849901 4.032020 4.828330 3.466112 19 O 3.239927 3.458529 3.050250 3.134672 3.565730 20 O 4.138798 4.865151 3.566289 3.944153 3.050203 21 C 4.010968 4.483741 3.362083 3.362565 3.361700 22 H 5.038467 5.413956 4.434401 4.335885 4.434052 23 H 3.876478 4.376353 2.926451 2.687136 2.926001 6 7 8 9 10 6 H 0.000000 7 C 2.127725 0.000000 8 H 2.490091 1.088629 0.000000 9 C 4.005173 2.576193 3.543089 0.000000 10 C 3.500589 1.500619 2.193717 1.543405 0.000000 11 H 4.795324 3.327064 4.205203 1.108757 2.180304 12 H 4.724989 3.306637 4.208521 1.111930 2.174041 13 H 4.095748 2.123399 2.523772 2.174045 1.111932 14 H 4.170511 2.140636 2.496230 2.180299 1.108755 15 C 4.069146 3.523480 4.225269 3.162958 3.475684 16 H 4.827757 4.049555 4.849370 2.933730 3.617314 17 C 3.641146 2.931382 3.332452 3.475765 3.162884 18 H 4.023759 2.856000 2.994094 3.617362 2.933736 19 O 3.943339 4.138212 4.864312 4.011896 4.438097 20 O 3.134464 3.239494 3.457649 4.438230 4.011753 21 C 3.361881 4.010386 4.482781 4.745833 4.745665 22 H 4.335244 5.037916 5.413005 5.754586 5.754433 23 H 2.686278 3.875851 4.375343 4.824272 4.824067 11 12 13 14 15 11 H 0.000000 12 H 1.764674 0.000000 13 H 2.877192 2.261281 0.000000 14 H 2.283506 2.877015 1.764675 0.000000 15 C 2.833941 4.235442 4.580485 3.332298 0.000000 16 H 2.304848 3.882581 4.651451 3.455282 1.067207 17 C 3.332165 4.580535 4.235356 2.834003 1.345463 18 H 3.455088 4.651408 3.882590 2.304917 2.245645 19 O 3.888668 5.028723 5.528487 4.522394 1.404257 20 O 4.522314 5.528647 5.028484 3.888634 2.261078 21 C 4.824635 5.802170 5.801905 4.824634 2.288790 22 H 5.719789 6.823243 6.823005 5.719808 2.981798 23 H 5.129985 5.795745 5.795388 5.129933 3.006939 16 17 18 19 20 16 H 0.000000 17 C 2.245646 0.000000 18 H 2.901599 1.067207 0.000000 19 O 2.064370 2.261076 3.321811 0.000000 20 O 3.321814 1.404259 2.064372 2.334163 0.000000 21 C 3.258880 2.288790 3.258879 1.457776 1.457776 22 H 3.884433 2.981796 3.884425 2.081794 2.081794 23 H 3.910576 3.006943 3.910587 2.083380 2.083383 21 22 23 21 C 0.000000 22 H 1.097612 0.000000 23 H 1.097149 1.867037 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): 1.8104910 0.9391855 0.8878103 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 372.1311827668 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.511985626415E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-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=8.77D-08 Max=8.10D-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 0.002454601 0.000043722 0.001493849 2 1 0.000317410 -0.000007007 0.000206740 3 6 0.001277703 0.000010576 0.000587936 4 1 0.000096861 -0.000001095 0.000042311 5 6 0.001278840 -0.000010861 0.000588609 6 1 0.000097034 0.000001063 0.000042420 7 6 0.002456617 -0.000044042 0.001495295 8 1 0.000317728 0.000006995 0.000206961 9 6 0.001397983 0.000004485 0.000681681 10 6 0.001399057 -0.000004642 0.000682200 11 1 -0.000010633 -0.000013710 0.000105212 12 1 0.000114569 0.000004222 -0.000073780 13 1 0.000114731 -0.000004233 -0.000073739 14 1 -0.000010528 0.000013713 0.000105239 15 6 -0.002832176 -0.000001683 -0.001896079 16 1 -0.000279896 -0.000001239 -0.000198791 17 6 -0.002832262 0.000001730 -0.001896231 18 1 -0.000279868 0.000001229 -0.000198784 19 8 -0.002327471 -0.000013288 -0.001212273 20 8 -0.002328366 0.000013677 -0.001213324 21 6 -0.000501770 0.000000330 0.000347408 22 1 -0.000058291 0.000000124 0.000217103 23 1 0.000138128 -0.000000064 -0.000039961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832262 RMS 0.000958538 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 = 0.003778075 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.92988 # 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 1.351559 1.420747 0.520998 2 1 0 1.325023 2.508346 0.481434 3 6 0 0.687528 0.731688 1.461564 4 1 0 0.101881 1.228061 2.232171 5 6 0 0.687010 -0.730332 1.462170 6 1 0 0.100978 -1.225656 2.233159 7 6 0 1.350597 -1.420640 0.522206 8 1 0 1.323278 -2.508252 0.483530 9 6 0 2.197052 0.771000 -0.534714 10 6 0 2.196652 -0.772361 -0.533958 11 1 0 1.883295 1.140118 -1.532168 12 1 0 3.241189 1.130182 -0.404814 13 1 0 3.240572 -1.131961 -0.403455 14 1 0 1.882944 -1.142287 -1.531127 15 6 0 -0.908039 0.672345 -1.239264 16 1 0 -0.405466 1.450089 -1.769764 17 6 0 -0.908284 -0.673093 -1.238802 18 1 0 -0.406006 -1.451384 -1.768777 19 8 0 -1.801693 1.167196 -0.275804 20 8 0 -1.802112 -1.166957 -0.274992 21 6 0 -2.410065 0.000447 0.351767 22 1 0 -3.481441 0.000556 0.113420 23 1 0 -2.143946 0.000772 1.416230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088641 0.000000 3 C 1.341791 2.126868 0.000000 4 H 2.127659 2.490037 1.087752 0.000000 5 C 2.440199 3.443536 1.462020 2.184166 0.000000 6 H 3.391002 4.302278 2.184169 2.453717 1.087751 7 C 2.841388 3.929281 2.440198 3.391001 1.341792 8 H 3.929279 5.016598 3.443535 4.302277 2.126869 9 C 1.500519 2.193482 2.503064 3.500614 2.919207 10 C 2.576206 3.543134 2.919199 4.005150 2.503061 11 H 2.139390 2.497661 3.249478 4.165503 3.727700 12 H 2.124208 2.521203 3.188001 4.101040 3.670282 13 H 3.307462 4.207635 3.670084 4.729441 3.187875 14 H 3.326069 4.205806 3.727868 4.790944 3.249583 15 C 2.960475 3.364264 3.137488 3.657817 3.436486 16 H 2.887143 3.030247 3.486003 4.040072 4.048844 17 C 3.547951 4.250697 3.436859 4.084418 3.137434 18 H 4.072007 4.872307 4.049286 4.842000 3.486204 19 O 3.262235 3.485461 3.066649 3.149164 3.579778 20 O 4.156375 4.884568 3.580333 3.955650 3.066611 21 C 4.024389 4.500806 3.370675 3.369396 3.370298 22 H 5.053805 5.433833 4.442111 4.340054 4.441769 23 H 3.877670 4.381269 2.924643 2.686213 2.924199 6 7 8 9 10 6 H 0.000000 7 C 2.127658 0.000000 8 H 2.490035 1.088642 0.000000 9 C 4.005157 2.576209 3.543133 0.000000 10 C 3.500609 1.500519 2.193486 1.543361 0.000000 11 H 4.790744 3.325914 4.205622 1.108876 2.179952 12 H 4.729672 3.307627 4.207818 1.111804 2.174260 13 H 4.100923 2.124192 2.521296 2.174264 1.111806 14 H 4.165597 2.139404 2.497584 2.179947 1.108875 15 C 4.083901 3.547506 4.250058 3.185548 3.496246 16 H 4.841434 4.071605 4.871791 2.959664 3.638340 17 C 3.657656 2.960156 3.363644 3.496320 3.185480 18 H 4.040232 2.887075 3.029898 3.638380 2.959675 19 O 3.954844 4.155797 4.883743 4.026657 4.451436 20 O 3.148971 3.261817 3.484607 4.451566 4.026522 21 C 3.368724 4.023819 4.499865 4.754485 4.754323 22 H 4.339425 5.053266 5.432902 5.767056 5.766908 23 H 2.685364 3.877051 4.380271 4.821172 4.820971 11 12 13 14 15 11 H 0.000000 12 H 1.764909 0.000000 13 H 2.877245 2.262143 0.000000 14 H 2.282405 2.877069 1.764909 0.000000 15 C 2.845374 4.256996 4.600551 3.341805 0.000000 16 H 2.321845 3.906856 4.671978 3.466148 1.067190 17 C 3.341663 4.600594 4.256921 2.845444 1.345438 18 H 3.465944 4.671928 3.906874 2.321920 2.245583 19 O 3.893369 5.044668 5.543181 4.526157 1.404190 20 O 4.526070 5.543337 5.044441 3.893343 2.261021 21 C 4.825040 5.812521 5.812264 4.825045 2.288867 22 H 5.725990 6.836547 6.836316 5.726015 2.983865 23 H 5.119554 5.795814 5.795462 5.119506 3.005017 16 17 18 19 20 16 H 0.000000 17 C 2.245584 0.000000 18 H 2.901473 1.067190 0.000000 19 O 2.064314 2.261019 3.321727 0.000000 20 O 3.321730 1.404193 2.064316 2.334153 0.000000 21 C 3.258953 2.288867 3.258953 1.457830 1.457830 22 H 3.887049 2.983864 3.887042 2.081850 2.081850 23 H 3.908119 3.005021 3.908128 2.083426 2.083429 21 22 23 21 C 0.000000 22 H 1.097568 0.000000 23 H 1.097224 1.867139 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): 1.8062258 0.9311718 0.8816162 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 371.6042729630 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.517776008289E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=5.73D-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=7.85D-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 0.002133999 0.000028785 0.001270097 2 1 0.000264277 -0.000006160 0.000169080 3 6 0.001254538 0.000006616 0.000590407 4 1 0.000099639 -0.000001026 0.000045979 5 6 0.001255509 -0.000006909 0.000590981 6 1 0.000099782 0.000000994 0.000046070 7 6 0.002135775 -0.000029064 0.001271345 8 1 0.000264555 0.000006154 0.000169269 9 6 0.001301555 0.000003373 0.000635195 10 6 0.001302532 -0.000003505 0.000635692 11 1 0.000008297 -0.000010887 0.000091693 12 1 0.000106317 0.000003571 -0.000049381 13 1 0.000106461 -0.000003562 -0.000049334 14 1 0.000008397 0.000010872 0.000091723 15 6 -0.002536302 -0.000001304 -0.001662957 16 1 -0.000251590 -0.000001381 -0.000175548 17 6 -0.002536383 0.000001371 -0.001663089 18 1 -0.000251575 0.000001375 -0.000175551 19 8 -0.002186466 -0.000013007 -0.001141580 20 8 -0.002187166 0.000013352 -0.001142402 21 6 -0.000470341 0.000000294 0.000297202 22 1 -0.000048435 0.000000110 0.000200305 23 1 0.000126627 -0.000000060 -0.000045195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536383 RMS 0.000866340 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 = 0.003864087 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.18771 # 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 1.362785 1.420861 0.527593 2 1 0 1.341200 2.508706 0.491625 3 6 0 0.694477 0.731692 1.464906 4 1 0 0.108591 1.228004 2.235376 5 6 0 0.693964 -0.730338 1.465516 6 1 0 0.107696 -1.225600 2.236370 7 6 0 1.361832 -1.420755 0.528807 8 1 0 1.339472 -2.508614 0.493733 9 6 0 2.204093 0.770980 -0.531245 10 6 0 2.203698 -0.772342 -0.530487 11 1 0 1.884135 1.139625 -1.527019 12 1 0 3.248707 1.130570 -0.407376 13 1 0 3.248099 -1.132348 -0.406014 14 1 0 1.883790 -1.141796 -1.525976 15 6 0 -0.921548 0.672336 -1.248093 16 1 0 -0.421236 1.450022 -1.780782 17 6 0 -0.921794 -0.673084 -1.247631 18 1 0 -0.421775 -1.451317 -1.779794 19 8 0 -1.810606 1.167193 -0.280485 20 8 0 -1.811028 -1.166953 -0.279676 21 6 0 -2.412637 0.000448 0.353299 22 1 0 -3.486342 0.000563 0.125926 23 1 0 -2.135478 0.000769 1.415025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088653 0.000000 3 C 1.341695 2.126806 0.000000 4 H 2.127609 2.490018 1.087755 0.000000 5 C 2.440221 3.443658 1.462030 2.184136 0.000000 6 H 3.391006 4.302407 2.184138 2.453604 1.087755 7 C 2.841617 3.929691 2.440220 3.391005 1.341695 8 H 3.929690 5.017320 3.443658 4.302406 2.126807 9 C 1.500428 2.193294 2.503019 3.500599 2.919160 10 C 2.576200 3.543147 2.919154 4.005104 2.503015 11 H 2.138301 2.498817 3.245507 4.161248 3.724048 12 H 2.124885 2.519135 3.191964 4.105357 3.673882 13 H 3.308309 4.207053 3.673686 4.733361 3.191839 14 H 3.325027 4.206101 3.724218 4.786967 3.245613 15 C 2.988566 3.393951 3.158389 3.674848 3.455581 16 H 2.917563 3.064445 3.506466 4.057035 4.066459 17 C 3.571460 4.274334 3.455949 4.099654 3.158340 18 H 4.093666 4.893793 4.066895 4.856094 3.506668 19 O 3.284471 3.511366 3.084071 3.164897 3.594720 20 O 4.173913 4.903255 3.595271 3.968153 3.084041 21 C 4.037544 4.516833 3.380021 3.377232 3.379652 22 H 5.068788 5.452493 4.450468 4.345104 4.450132 23 H 3.878407 4.385169 2.923249 2.686062 2.922809 6 7 8 9 10 6 H 0.000000 7 C 2.127607 0.000000 8 H 2.490016 1.088653 0.000000 9 C 4.005109 2.576202 3.543146 0.000000 10 C 3.500595 1.500427 2.193297 1.543322 0.000000 11 H 4.786765 3.324872 4.205918 1.108982 2.179637 12 H 4.733590 3.308473 4.207236 1.111695 2.174459 13 H 4.105242 2.124869 2.519227 2.174463 1.111697 14 H 4.161343 2.138315 2.498739 2.179632 1.108980 15 C 4.099144 3.571027 4.273711 3.208307 3.516990 16 H 4.855536 4.093275 4.893292 2.985766 3.659566 17 C 3.674695 2.988259 3.393353 3.517058 3.208247 18 H 4.057199 2.917505 3.064114 3.659600 2.985781 19 O 3.967354 4.173344 4.902445 4.041989 4.465304 20 O 3.164716 3.284068 3.510536 4.465430 4.041862 21 C 3.376571 4.036984 4.515909 4.763437 4.763280 22 H 4.344486 5.068260 5.451581 5.779833 5.779690 23 H 2.685222 3.877795 4.384183 4.817994 4.817797 11 12 13 14 15 11 H 0.000000 12 H 1.765146 0.000000 13 H 2.877311 2.262919 0.000000 14 H 2.281422 2.877136 1.765146 0.000000 15 C 2.857974 4.278762 4.620815 3.352345 0.000000 16 H 2.339974 3.931510 4.692829 3.477872 1.067177 17 C 3.352194 4.620851 4.278697 2.858053 1.345419 18 H 3.477657 4.692772 3.931538 2.340055 2.245525 19 O 3.899451 5.061036 5.558250 4.531142 1.404127 20 O 4.531048 5.558402 5.060822 3.899433 2.260970 21 C 4.826548 5.822938 5.822689 4.826560 2.288937 22 H 5.733386 6.849979 6.849755 5.733418 2.986197 23 H 5.109785 5.795433 5.795087 5.109741 3.002802 16 17 18 19 20 16 H 0.000000 17 C 2.245526 0.000000 18 H 2.901340 1.067176 0.000000 19 O 2.064275 2.260968 3.321653 0.000000 20 O 3.321656 1.404129 2.064277 2.334146 0.000000 21 C 3.259024 2.288937 3.259024 1.457881 1.457881 22 H 3.889902 2.986196 3.889897 2.081895 2.081895 23 H 3.905399 3.002805 3.905407 2.083468 2.083471 21 22 23 21 C 0.000000 22 H 1.097516 0.000000 23 H 1.097306 1.867246 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): 1.8020855 0.9231229 0.8753436 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 371.0748003056 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.522981557489E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=8.32D-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 0.001857411 0.000018864 0.001080708 2 1 0.000219911 -0.000004879 0.000137813 3 6 0.001216681 0.000003648 0.000584554 4 1 0.000100096 -0.000000962 0.000048130 5 6 0.001217505 -0.000003938 0.000585042 6 1 0.000100214 0.000000932 0.000048203 7 6 0.001858975 -0.000019110 0.001081783 8 1 0.000220155 0.000004874 0.000137976 9 6 0.001205854 0.000002388 0.000587849 10 6 0.001206744 -0.000002499 0.000588324 11 1 0.000022165 -0.000008539 0.000079547 12 1 0.000098534 0.000003013 -0.000030501 13 1 0.000098663 -0.000002993 -0.000030449 14 1 0.000022264 0.000008512 0.000079577 15 6 -0.002272317 -0.000001055 -0.001461302 16 1 -0.000225729 -0.000001455 -0.000154805 17 6 -0.002272393 0.000001139 -0.001461421 18 1 -0.000225720 0.000001452 -0.000154811 19 8 -0.002038569 -0.000013190 -0.001062622 20 8 -0.002039106 0.000013499 -0.001063254 21 6 -0.000445000 0.000000256 0.000246841 22 1 -0.000039799 0.000000095 0.000182011 23 1 0.000113461 -0.000000053 -0.000049192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272393 RMS 0.000783146 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 = 0.004067672 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.44555 # 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 1.373651 1.420939 0.533843 2 1 0 1.356179 2.508963 0.500867 3 6 0 0.701933 0.731693 1.468542 4 1 0 0.116017 1.227941 2.239034 5 6 0 0.701425 -0.730340 1.469155 6 1 0 0.115130 -1.225539 2.240032 7 6 0 1.372708 -1.420835 0.535064 8 1 0 1.354467 -2.508873 0.502986 9 6 0 2.211329 0.770963 -0.527692 10 6 0 2.210940 -0.772325 -0.526931 11 1 0 1.885974 1.139188 -1.521976 12 1 0 3.256321 1.130916 -0.409026 13 1 0 3.255722 -1.132693 -0.407659 14 1 0 1.885637 -1.141361 -1.520930 15 6 0 -0.935001 0.672329 -1.256723 16 1 0 -0.436952 1.449954 -1.791598 17 6 0 -0.935247 -0.673076 -1.256262 18 1 0 -0.437490 -1.451249 -1.790610 19 8 0 -1.819803 1.167190 -0.285309 20 8 0 -1.820227 -1.166948 -0.284503 21 6 0 -2.415353 0.000450 0.354687 22 1 0 -3.491293 0.000570 0.138433 23 1 0 -2.127050 0.000766 1.413530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088664 0.000000 3 C 1.341614 2.126764 0.000000 4 H 2.127573 2.490029 1.087758 0.000000 5 C 2.440225 3.443744 1.462033 2.184097 0.000000 6 H 3.390988 4.302488 2.184099 2.453480 1.087757 7 C 2.841774 3.929981 2.440224 3.390987 1.341614 8 H 3.929980 5.017837 3.443743 4.302488 2.126764 9 C 1.500344 2.193140 2.502952 3.500562 2.919096 10 C 2.576180 3.543140 2.919090 4.005038 2.502950 11 H 2.137347 2.499772 3.242099 4.157622 3.720908 12 H 2.125456 2.517431 3.195237 4.108910 3.676864 13 H 3.309026 4.206583 3.676670 4.736594 3.195114 14 H 3.324094 4.206287 3.721079 4.783563 3.242206 15 C 3.016027 3.422258 3.179646 3.692378 3.475022 16 H 2.947337 3.097129 3.527247 4.074439 4.084371 17 C 3.594494 4.296918 3.475384 4.115351 3.179602 18 H 4.114946 4.914407 4.084801 4.870571 3.527450 19 O 3.306591 3.536282 3.102387 3.181728 3.610451 20 O 4.191384 4.921247 3.610996 3.981553 3.102365 21 C 4.050485 4.531937 3.390112 3.386049 3.389749 22 H 5.083451 5.470044 4.459471 4.351051 4.459141 23 H 3.878872 4.388267 2.922401 2.686776 2.921966 6 7 8 9 10 6 H 0.000000 7 C 2.127571 0.000000 8 H 2.490027 1.088664 0.000000 9 C 4.005043 2.576182 3.543139 0.000000 10 C 3.500558 1.500343 2.193143 1.543288 0.000000 11 H 4.783360 3.323939 4.206105 1.109075 2.179357 12 H 4.736821 3.309190 4.206766 1.111601 2.174638 13 H 4.108796 2.125440 2.517522 2.174642 1.111603 14 H 4.157718 2.137361 2.499693 2.179353 1.109073 15 C 4.114848 3.594072 4.296311 3.231193 3.537876 16 H 4.870020 4.114565 4.913920 3.011956 3.680928 17 C 3.692232 3.015733 3.421680 3.537938 3.231140 18 H 4.074606 2.947287 3.096816 3.680955 3.011977 19 O 3.980762 4.190824 4.920451 4.057804 4.479619 20 O 3.181559 3.306203 3.535475 4.479741 4.057684 21 C 3.385398 4.049937 4.531031 4.772679 4.772527 22 H 4.350443 5.082934 5.469150 5.792852 5.792714 23 H 2.685946 3.878267 4.387294 4.814882 4.814688 11 12 13 14 15 11 H 0.000000 12 H 1.765383 0.000000 13 H 2.877386 2.263609 0.000000 14 H 2.280549 2.877212 1.765384 0.000000 15 C 2.871623 4.300706 4.641247 3.363819 0.000000 16 H 2.359079 3.956457 4.713935 3.490357 1.067167 17 C 3.363658 4.641276 4.300651 2.871712 1.345405 18 H 3.490131 4.713873 3.956495 2.359169 2.245470 19 O 3.906778 5.077761 5.573633 4.537230 1.404068 20 O 4.537127 5.573780 5.077558 3.906768 2.260923 21 C 4.829079 5.833446 5.833204 4.829098 2.288996 22 H 5.741813 6.863505 6.863288 5.741853 2.988704 23 H 5.100742 5.794794 5.794454 5.100703 3.000371 16 17 18 19 20 16 H 0.000000 17 C 2.245471 0.000000 18 H 2.901203 1.067166 0.000000 19 O 2.064253 2.260922 3.321587 0.000000 20 O 3.321589 1.404070 2.064255 2.334137 0.000000 21 C 3.259090 2.288997 3.259090 1.457928 1.457929 22 H 3.892908 2.988703 3.892904 2.081931 2.081931 23 H 3.902489 3.000374 3.902496 2.083506 2.083509 21 22 23 21 C 0.000000 22 H 1.097458 0.000000 23 H 1.097391 1.867359 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): 1.7980630 0.9150605 0.8690105 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 370.5437132415 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.527665160023E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=7.39D-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 0.001620461 0.000012396 0.000922096 2 1 0.000183417 -0.000003578 0.000112345 3 6 0.001166399 0.000001554 0.000570520 4 1 0.000098569 -0.000000902 0.000048875 5 6 0.001167099 -0.000001834 0.000570933 6 1 0.000098667 0.000000873 0.000048935 7 6 0.001621834 -0.000012616 0.000923022 8 1 0.000183629 0.000003574 0.000112484 9 6 0.001111394 0.000001595 0.000540197 10 6 0.001112210 -0.000001692 0.000540650 11 1 0.000031612 -0.000006638 0.000068876 12 1 0.000091014 0.000002524 -0.000016486 13 1 0.000091131 -0.000002495 -0.000016427 14 1 0.000031711 0.000006602 0.000068906 15 6 -0.002036481 -0.000000875 -0.001286439 16 1 -0.000202288 -0.000001474 -0.000136429 17 6 -0.002036550 0.000000971 -0.001286542 18 1 -0.000202284 0.000001474 -0.000136439 19 8 -0.001886672 -0.000013514 -0.000978663 20 8 -0.001887068 0.000013798 -0.000979142 21 6 -0.000424550 0.000000224 0.000197670 22 1 -0.000032562 0.000000082 0.000162850 23 1 0.000099309 -0.000000048 -0.000051790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036550 RMS 0.000707677 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 = 0.004356865 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.70340 # 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 1.384196 1.420991 0.539786 2 1 0 1.370095 2.509146 0.509262 3 6 0 0.709841 0.731690 1.472446 4 1 0 0.124079 1.227873 2.243099 5 6 0 0.709337 -0.730340 1.473061 6 1 0 0.123200 -1.225474 2.244102 7 6 0 1.383262 -1.420888 0.541012 8 1 0 1.368399 -2.509058 0.511393 9 6 0 2.218724 0.770947 -0.524080 10 6 0 2.218340 -0.772310 -0.523316 11 1 0 1.888678 1.138800 -1.517047 12 1 0 3.264018 1.131223 -0.409893 13 1 0 3.263428 -1.132997 -0.408521 14 1 0 1.888350 -1.140977 -1.515998 15 6 0 -0.948398 0.672324 -1.265173 16 1 0 -0.452595 1.449883 -1.802211 17 6 0 -0.948645 -0.673071 -1.264712 18 1 0 -0.453133 -1.451179 -1.801224 19 8 0 -1.829222 1.167184 -0.290228 20 8 0 -1.829648 -1.166941 -0.289425 21 6 0 -2.418242 0.000451 0.355895 22 1 0 -3.496294 0.000577 0.150751 23 1 0 -2.118846 0.000763 1.411745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088675 0.000000 3 C 1.341546 2.126736 0.000000 4 H 2.127549 2.490061 1.087759 0.000000 5 C 2.440217 3.443803 1.462031 2.184052 0.000000 6 H 3.390956 4.302534 2.184054 2.453347 1.087759 7 C 2.841879 3.930184 2.440217 3.390955 1.341546 8 H 3.930183 5.018205 3.443803 4.302534 2.126737 9 C 1.500267 2.193012 2.502875 3.500514 2.919021 10 C 2.576150 3.543119 2.919016 4.004961 2.502872 11 H 2.136515 2.500542 3.239208 4.154569 3.718236 12 H 2.125932 2.516041 3.197913 4.111803 3.679311 13 H 3.309630 4.206215 3.679117 4.739231 3.197791 14 H 3.323266 4.206384 3.718409 4.780681 3.239316 15 C 3.042922 3.449340 3.201224 3.710366 3.494778 16 H 2.976505 3.128441 3.548300 4.092233 4.102544 17 C 3.617105 4.318569 3.495134 4.131472 3.201185 18 H 4.135875 4.934235 4.102967 4.885391 3.548505 19 O 3.328573 3.560292 3.121461 3.199503 3.626854 20 O 4.208773 4.938610 3.627394 3.995730 3.121445 21 C 4.063285 4.546270 3.400926 3.395806 3.400569 22 H 5.097853 5.486637 4.469113 4.357898 4.468789 23 H 3.879260 4.390805 2.922226 2.688431 2.921796 6 7 8 9 10 6 H 0.000000 7 C 2.127548 0.000000 8 H 2.490059 1.088675 0.000000 9 C 4.004966 2.576152 3.543119 0.000000 10 C 3.500510 1.500267 2.193015 1.543258 0.000000 11 H 4.780476 3.323109 4.206201 1.109157 2.179110 12 H 4.739457 3.309794 4.206398 1.111520 2.174798 13 H 4.111690 2.125916 2.516132 2.174802 1.111522 14 H 4.154666 2.136529 2.500462 2.179106 1.109156 15 C 4.130977 3.616694 4.317977 3.254167 3.558869 16 H 4.884846 4.135504 4.933761 3.038176 3.702379 17 C 3.710226 3.042640 3.448781 3.558925 3.254121 18 H 4.092404 2.976464 3.128144 3.702399 3.038203 19 O 3.994946 4.208222 4.937827 4.074010 4.494299 20 O 3.199343 3.328198 3.559507 4.494417 4.073897 21 C 3.395165 4.062746 4.545380 4.782204 4.782057 22 H 4.357299 5.097345 5.485761 5.806056 5.805924 23 H 2.687609 3.878663 4.389842 4.811976 4.811785 11 12 13 14 15 11 H 0.000000 12 H 1.765618 0.000000 13 H 2.877469 2.264221 0.000000 14 H 2.279777 2.877295 1.765618 0.000000 15 C 2.886181 4.322793 4.661814 3.376109 0.000000 16 H 2.379002 3.981621 4.735237 3.503498 1.067159 17 C 3.375937 4.661836 4.322748 2.886281 1.345395 18 H 3.503260 4.735168 3.981669 2.379101 2.245418 19 O 3.915185 5.094772 5.589267 4.544277 1.404013 20 O 4.544166 5.589409 5.094581 3.915183 2.260880 21 C 4.832527 5.844070 5.843836 4.832554 2.289043 22 H 5.751089 6.877099 6.876889 5.751137 2.991296 23 H 5.092465 5.794094 5.793759 5.092432 2.997804 16 17 18 19 20 16 H 0.000000 17 C 2.245419 0.000000 18 H 2.901062 1.067159 0.000000 19 O 2.064246 2.260879 3.321528 0.000000 20 O 3.321530 1.404015 2.064248 2.334125 0.000000 21 C 3.259148 2.289043 3.259148 1.457973 1.457973 22 H 3.895978 2.991296 3.895975 2.081961 2.081961 23 H 3.899468 2.997806 3.899474 2.083538 2.083541 21 22 23 21 C 0.000000 22 H 1.097396 0.000000 23 H 1.097477 1.867476 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): 1.7941523 0.9070033 0.8626326 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 370.0118419985 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.531880216622E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=7.18D-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 0.001418318 0.000008227 0.000790250 2 1 0.000153764 -0.000002479 0.000091946 3 6 0.001106232 0.000000196 0.000549122 4 1 0.000095417 -0.000000842 0.000048397 5 6 0.001106821 -0.000000462 0.000549468 6 1 0.000095497 0.000000815 0.000048444 7 6 0.001419516 -0.000008426 0.000791046 8 1 0.000153947 0.000002474 0.000092066 9 6 0.001018865 0.000001023 0.000492910 10 6 0.001019624 -0.000001109 0.000493344 11 1 0.000037354 -0.000005138 0.000059662 12 1 0.000083662 0.000002097 -0.000006582 13 1 0.000083769 -0.000002062 -0.000006518 14 1 0.000037453 0.000005096 0.000059691 15 6 -0.001825335 -0.000000739 -0.001134306 16 1 -0.000181168 -0.000001459 -0.000120235 17 6 -0.001825385 0.000000842 -0.001134389 18 1 -0.000181165 0.000001462 -0.000120244 19 8 -0.001733640 -0.000013734 -0.000892611 20 8 -0.001733925 0.000013996 -0.000892973 21 6 -0.000407669 0.000000194 0.000150991 22 1 -0.000026775 0.000000069 0.000143464 23 1 0.000084821 -0.000000041 -0.000052944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825385 RMS 0.000638878 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 = 0.004678970 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.96125 # 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 1.394470 1.421024 0.545467 2 1 0 1.383109 2.509276 0.516935 3 6 0 0.718141 0.731686 1.476586 4 1 0 0.132693 1.227802 2.247522 5 6 0 0.717642 -0.730338 1.477203 6 1 0 0.131821 -1.225405 2.248529 7 6 0 1.393545 -1.420922 0.546699 8 1 0 1.381429 -2.509191 0.519076 9 6 0 2.226241 0.770934 -0.520430 10 6 0 2.225863 -0.772297 -0.519663 11 1 0 1.892101 1.138457 -1.512231 12 1 0 3.271781 1.131495 -0.410120 13 1 0 3.271200 -1.133266 -0.408741 14 1 0 1.891781 -1.140638 -1.511179 15 6 0 -0.961743 0.672321 -1.273461 16 1 0 -0.468163 1.449813 -1.812632 17 6 0 -0.961990 -0.673067 -1.273001 18 1 0 -0.468701 -1.451107 -1.811645 19 8 0 -1.838806 1.167176 -0.295200 20 8 0 -1.839233 -1.166931 -0.294398 21 6 0 -2.421336 0.000453 0.356892 22 1 0 -3.501350 0.000583 0.162705 23 1 0 -2.111034 0.000760 1.409678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088686 0.000000 3 C 1.341488 2.126720 0.000000 4 H 2.127536 2.490110 1.087760 0.000000 5 C 2.440202 3.443844 1.462024 2.184002 0.000000 6 H 3.390913 4.302555 2.184004 2.453207 1.087760 7 C 2.841946 3.930325 2.440201 3.390912 1.341488 8 H 3.930324 5.018468 3.443844 4.302555 2.126721 9 C 1.500198 2.192905 2.502794 3.500461 2.918943 10 C 2.576116 3.543091 2.918938 4.004880 2.502792 11 H 2.135790 2.501147 3.236769 4.152016 3.715975 12 H 2.126327 2.514914 3.200091 4.114147 3.681309 13 H 3.310139 4.205933 3.681116 4.741371 3.199968 14 H 3.322532 4.206408 3.716149 4.778256 3.236878 15 C 3.069332 3.475378 3.223087 3.728762 3.514817 16 H 3.005139 3.158568 3.569590 4.110373 4.120947 17 C 3.639361 4.339432 3.515167 4.147977 3.223052 18 H 4.156504 4.953396 4.121365 4.900517 3.569796 19 O 3.350408 3.583509 3.141155 3.218061 3.643816 20 O 4.226076 4.955426 3.644351 4.010560 3.141145 21 C 4.076023 4.560001 3.412438 3.406454 3.412086 22 H 5.112065 5.502450 4.479386 4.365638 4.479067 23 H 3.879764 4.393026 2.922834 2.691082 2.922408 6 7 8 9 10 6 H 0.000000 7 C 2.127534 0.000000 8 H 2.490108 1.088686 0.000000 9 C 4.004884 2.576117 3.543091 0.000000 10 C 3.500458 1.500198 2.192907 1.543232 0.000000 11 H 4.778048 3.322375 4.206225 1.109231 2.178893 12 H 4.741597 3.310303 4.206118 1.111452 2.174942 13 H 4.114034 2.126311 2.515004 2.174946 1.111454 14 H 4.152114 2.135804 2.501065 2.178888 1.109229 15 C 4.147488 3.638960 4.338855 3.277198 3.579940 16 H 4.899979 4.156142 4.952934 3.064389 3.723885 17 C 3.728628 3.069062 3.474838 3.579989 3.277159 18 H 4.110545 3.005106 3.158288 3.723898 3.064421 19 O 4.009784 4.225534 4.954657 4.090519 4.509265 20 O 3.217910 3.350046 3.582745 4.509378 4.090414 21 C 3.405822 4.075494 4.559127 4.792005 4.791863 22 H 4.365047 5.111567 5.501590 5.819399 5.819272 23 H 2.690269 3.879173 4.392075 4.809411 4.809225 11 12 13 14 15 11 H 0.000000 12 H 1.765847 0.000000 13 H 2.877556 2.264762 0.000000 14 H 2.279096 2.877381 1.765848 0.000000 15 C 2.901503 4.344989 4.682488 3.389090 0.000000 16 H 2.399589 4.006937 4.756683 3.517193 1.067155 17 C 3.388906 4.682502 4.344954 2.901614 1.345388 18 H 3.516942 4.756608 4.006997 2.399698 2.245369 19 O 3.924494 5.112003 5.605094 4.552130 1.403964 20 O 4.552009 5.605231 5.111822 3.924502 2.260840 21 C 4.836777 5.854839 5.854611 4.836813 2.289075 22 H 5.761030 6.890746 6.890543 5.761088 2.993894 23 H 5.084977 5.793524 5.793194 5.084950 2.995178 16 17 18 19 20 16 H 0.000000 17 C 2.245370 0.000000 18 H 2.900920 1.067154 0.000000 19 O 2.064254 2.260839 3.321476 0.000000 20 O 3.321478 1.403966 2.064256 2.334107 0.000000 21 C 3.259196 2.289076 3.259197 1.458015 1.458015 22 H 3.899030 2.993894 3.899028 2.081986 2.081986 23 H 3.896416 2.995181 3.896421 2.083564 2.083567 21 22 23 21 C 0.000000 22 H 1.097332 0.000000 23 H 1.097564 1.867597 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): 1.7903481 0.8989661 0.8562234 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 369.4798610968 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.535672196590E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=7.78D-08 Max=7.08D-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 0.001245986 0.000005556 0.000681035 2 1 0.000129864 -0.000001653 0.000075816 3 6 0.001038790 -0.000000602 0.000521642 4 1 0.000091004 -0.000000782 0.000046916 5 6 0.001039281 0.000000355 0.000521928 6 1 0.000091067 0.000000757 0.000046952 7 6 0.001247031 -0.000005738 0.000681717 8 1 0.000130021 0.000001647 0.000075916 9 6 0.000929057 0.000000646 0.000446691 10 6 0.000929766 -0.000000723 0.000447111 11 1 0.000040129 -0.000003981 0.000051796 12 1 0.000076473 0.000001728 -0.000000004 13 1 0.000076571 -0.000001688 0.000000065 14 1 0.000040230 0.000003932 0.000051823 15 6 -0.001635800 -0.000000613 -0.001001391 16 1 -0.000162193 -0.000001424 -0.000105985 17 6 -0.001635832 0.000000722 -0.001001452 18 1 -0.000162189 0.000001427 -0.000105992 19 8 -0.001582139 -0.000013706 -0.000807011 20 8 -0.001582328 0.000013947 -0.000807276 21 6 -0.000393014 0.000000169 0.000107979 22 1 -0.000022359 0.000000058 0.000124448 23 1 0.000070584 -0.000000036 -0.000052723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635832 RMS 0.000575921 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 = 0.004983946 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.21912 # 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 1.404529 1.421044 0.550933 2 1 0 1.395392 2.509370 0.524015 3 6 0 0.726778 0.731681 1.480928 4 1 0 0.141777 1.227727 2.252248 5 6 0 0.726282 -0.730334 1.481548 6 1 0 0.140910 -1.225333 2.253258 7 6 0 1.403612 -1.420944 0.552171 8 1 0 1.393727 -2.509286 0.526165 9 6 0 2.233851 0.770922 -0.516763 10 6 0 2.233479 -0.772286 -0.515992 11 1 0 1.896094 1.138153 -1.507521 12 1 0 3.279594 1.131737 -0.409847 13 1 0 3.279022 -1.133503 -0.408462 14 1 0 1.895785 -1.140339 -1.506465 15 6 0 -0.975045 0.672319 -1.281607 16 1 0 -0.483664 1.449742 -1.822879 17 6 0 -0.975292 -0.673065 -1.281147 18 1 0 -0.484202 -1.451036 -1.821893 19 8 0 -1.848504 1.167165 -0.300186 20 8 0 -1.848931 -1.166919 -0.299386 21 6 0 -2.424660 0.000454 0.357651 22 1 0 -3.506474 0.000589 0.174146 23 1 0 -2.103762 0.000758 1.407344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088697 0.000000 3 C 1.341439 2.126712 0.000000 4 H 2.127530 2.490170 1.087760 0.000000 5 C 2.440182 3.443872 1.462015 2.183948 0.000000 6 H 3.390863 4.302558 2.183950 2.453060 1.087760 7 C 2.841988 3.930423 2.440182 3.390862 1.341439 8 H 3.930422 5.018656 3.443872 4.302557 2.126712 9 C 1.500136 2.192814 2.502714 3.500409 2.918866 10 C 2.576079 3.543059 2.918862 4.004800 2.502712 11 H 2.135157 2.501615 3.234710 4.149881 3.714059 12 H 2.126656 2.513998 3.201866 4.116049 3.682945 13 H 3.310570 4.205722 3.682751 4.743110 3.201743 14 H 3.321883 4.206378 3.714237 4.776212 3.234820 15 C 3.095346 3.500571 3.245200 3.747518 3.535106 16 H 3.033328 3.187722 3.591089 4.128816 4.139557 17 C 3.661333 4.359661 3.535451 4.164820 3.245169 18 H 4.176895 4.972019 4.139970 4.915917 3.591295 19 O 3.372104 3.606062 3.161343 3.237253 3.661230 20 O 4.243301 4.971792 3.661759 4.025926 3.161338 21 C 4.088781 4.573307 3.424618 3.417937 3.424272 22 H 5.126170 5.517670 4.490279 4.374256 4.489964 23 H 3.880562 4.395166 2.924316 2.694766 2.923894 6 7 8 9 10 6 H 0.000000 7 C 2.127529 0.000000 8 H 2.490168 1.088697 0.000000 9 C 4.004803 2.576080 3.543059 0.000000 10 C 3.500406 1.500136 2.192816 1.543208 0.000000 11 H 4.776002 3.321723 4.206193 1.109297 2.178700 12 H 4.743337 3.310735 4.205908 1.111394 2.175070 13 H 4.115936 2.126640 2.514089 2.175074 1.111396 14 H 4.149979 2.135171 2.501532 2.178696 1.109295 15 C 4.164337 3.660943 4.359098 3.300261 3.601066 16 H 4.915385 4.176543 4.971569 3.090570 3.745427 17 C 3.747389 3.095087 3.500048 3.601108 3.300230 18 H 4.128990 3.033303 3.187457 3.745433 3.090609 19 O 4.025157 4.242768 4.971037 4.107254 4.524447 20 O 3.237109 3.371753 3.605318 4.524554 4.107155 21 C 3.417313 4.088261 4.572447 4.802077 4.801941 22 H 4.373672 5.125681 5.516826 5.832847 5.832726 23 H 2.693960 3.879979 4.394226 4.807310 4.807128 11 12 13 14 15 11 H 0.000000 12 H 1.766069 0.000000 13 H 2.877646 2.265241 0.000000 14 H 2.278493 2.877469 1.766070 0.000000 15 C 2.917444 4.367263 4.703240 3.402640 0.000000 16 H 2.420700 4.032356 4.778236 3.531348 1.067154 17 C 3.402442 4.703247 4.367239 2.917568 1.345384 18 H 3.531082 4.778153 4.032427 2.420819 2.245323 19 O 3.934528 5.129392 5.621060 4.560634 1.403919 20 O 4.560500 5.621191 5.129222 3.934546 2.260803 21 C 4.841709 5.865780 5.865559 4.841755 2.289094 22 H 5.771464 6.904438 6.904242 5.771532 2.996426 23 H 5.078283 5.793257 5.792932 5.078264 2.992566 16 17 18 19 20 16 H 0.000000 17 C 2.245324 0.000000 18 H 2.900778 1.067153 0.000000 19 O 2.064275 2.260802 3.321428 0.000000 20 O 3.321430 1.403920 2.064276 2.334084 0.000000 21 C 3.259235 2.289095 3.259235 1.458053 1.458054 22 H 3.901991 2.996426 3.901989 2.082008 2.082008 23 H 3.893406 2.992568 3.893411 2.083584 2.083587 21 22 23 21 C 0.000000 22 H 1.097267 0.000000 23 H 1.097648 1.867720 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): 1.7866457 0.8909603 0.8497935 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 368.9482948021 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.539080245636E-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=7.63D-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=2.37D-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 0.001098604 0.000003839 0.000590429 2 1 0.000110649 -0.000001085 0.000063149 3 6 0.000966596 -0.000001000 0.000489615 4 1 0.000085676 -0.000000722 0.000044669 5 6 0.000967002 0.000000771 0.000489846 6 1 0.000085726 0.000000698 0.000044697 7 6 0.001099504 -0.000004006 0.000591008 8 1 0.000110783 0.000001080 0.000063234 9 6 0.000842760 0.000000429 0.000402207 10 6 0.000843433 -0.000000500 0.000402614 11 1 0.000040654 -0.000003104 0.000045110 12 1 0.000069491 0.000001413 0.000004009 13 1 0.000069584 -0.000001370 0.000004084 14 1 0.000040757 0.000003052 0.000045135 15 6 -0.001465158 -0.000000494 -0.000884726 16 1 -0.000145160 -0.000001375 -0.000093436 17 6 -0.001465175 0.000000607 -0.000884771 18 1 -0.000145155 0.000001380 -0.000093440 19 8 -0.001434543 -0.000013362 -0.000723917 20 8 -0.001434654 0.000013586 -0.000724106 21 6 -0.000379328 0.000000147 0.000069559 22 1 -0.000019144 0.000000048 0.000106327 23 1 0.000057098 -0.000000030 -0.000051295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465175 RMS 0.000518169 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 = 0.005237506 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.47698 # 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 1.414426 1.421055 0.556231 2 1 0 1.407107 2.509437 0.530629 3 6 0 0.735699 0.731674 1.485440 4 1 0 0.151253 1.227649 2.257225 5 6 0 0.735207 -0.730330 1.486062 6 1 0 0.150391 -1.225258 2.258238 7 6 0 1.413517 -1.420957 0.557474 8 1 0 1.405456 -2.509355 0.532788 9 6 0 2.241526 0.770911 -0.513095 10 6 0 2.241160 -0.772276 -0.512321 11 1 0 1.900523 1.137882 -1.502905 12 1 0 3.287443 1.131954 -0.409208 13 1 0 3.286880 -1.133715 -0.407813 14 1 0 1.900227 -1.140074 -1.501846 15 6 0 -0.988313 0.672319 -1.289630 16 1 0 -0.499111 1.449672 -1.832973 17 6 0 -0.988560 -0.673063 -1.289171 18 1 0 -0.499648 -1.450966 -1.831987 19 8 0 -1.858271 1.167151 -0.305157 20 8 0 -1.858700 -1.166904 -0.304357 21 6 0 -2.428238 0.000456 0.358155 22 1 0 -3.511685 0.000595 0.184954 23 1 0 -2.097151 0.000756 1.404765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088707 0.000000 3 C 1.341397 2.126710 0.000000 4 H 2.127532 2.490238 1.087760 0.000000 5 C 2.440160 3.443892 1.462004 2.183891 0.000000 6 H 3.390809 4.302548 2.183892 2.452908 1.087759 7 C 2.842012 3.930491 2.440160 3.390808 1.341397 8 H 3.930490 5.018793 3.443892 4.302547 2.126710 9 C 1.500080 2.192735 2.502638 3.500361 2.918793 10 C 2.576042 3.543025 2.918789 4.004722 2.502636 11 H 2.134601 2.501976 3.232959 4.148082 3.712425 12 H 2.126932 2.513248 3.203328 4.117610 3.684298 13 H 3.310939 4.205565 3.684102 4.744537 3.203204 14 H 3.321305 4.206311 3.712606 4.774478 3.233072 15 C 3.121053 3.525108 3.267530 3.766588 3.555617 16 H 3.061167 3.216113 3.612775 4.147528 4.158358 17 C 3.683095 4.379406 3.555956 4.181962 3.267502 18 H 4.197115 4.990236 4.158765 4.931563 3.612981 19 O 3.393672 3.628080 3.181911 3.256939 3.678998 20 O 4.260458 4.987803 3.679521 4.041720 3.181909 21 C 4.101634 4.586350 3.437433 3.430196 3.437092 22 H 5.140246 5.532477 4.501779 4.383730 4.501469 23 H 3.881809 4.397434 2.926737 2.699496 2.926320 6 7 8 9 10 6 H 0.000000 7 C 2.127531 0.000000 8 H 2.490236 1.088708 0.000000 9 C 4.004726 2.576044 3.543025 0.000000 10 C 3.500358 1.500080 2.192737 1.543187 0.000000 11 H 4.774264 3.321143 4.206123 1.109358 2.178530 12 H 4.744767 3.311106 4.205753 1.111344 2.175185 13 H 4.117496 2.126917 2.513339 2.175189 1.111346 14 H 4.148182 2.134614 2.501891 2.178526 1.109356 15 C 4.181485 3.682715 4.378857 3.323340 3.622232 16 H 4.931036 4.196772 4.989799 3.116711 3.766997 17 C 3.766462 3.120804 3.524601 3.622267 3.323317 18 H 4.147703 3.061148 3.215862 3.766995 3.116756 19 O 4.040958 4.259934 4.987060 4.124146 4.539783 20 O 3.256800 3.393332 3.627354 4.539884 4.124055 21 C 3.429579 4.101125 4.585505 4.812419 4.812288 22 H 4.383152 5.139767 5.531646 5.846375 5.846260 23 H 2.698698 3.881232 4.396505 4.805773 4.805595 11 12 13 14 15 11 H 0.000000 12 H 1.766282 0.000000 13 H 2.877736 2.265669 0.000000 14 H 2.277956 2.877557 1.766283 0.000000 15 C 2.933873 4.389590 4.724049 3.416646 0.000000 16 H 2.442213 4.057837 4.799864 3.545878 1.067154 17 C 3.416432 4.724047 4.389577 2.934011 1.345382 18 H 3.545596 4.799774 4.057921 2.442345 2.245280 19 O 3.945123 5.146886 5.637119 4.569646 1.403878 20 O 4.569498 5.637244 5.146727 3.945152 2.260768 21 C 4.847211 5.876915 5.876702 4.847269 2.289100 22 H 5.782239 6.918175 6.917985 5.782319 2.998836 23 H 5.072377 5.793441 5.793122 5.072367 2.990031 16 17 18 19 20 16 H 0.000000 17 C 2.245281 0.000000 18 H 2.900638 1.067154 0.000000 19 O 2.064306 2.260767 3.321386 0.000000 20 O 3.321388 1.403879 2.064307 2.334055 0.000000 21 C 3.259264 2.289101 3.259265 1.458089 1.458089 22 H 3.904799 2.998836 3.904798 2.082028 2.082028 23 H 3.890507 2.990033 3.890511 2.083597 2.083600 21 22 23 21 C 0.000000 22 H 1.097204 0.000000 23 H 1.097730 1.867845 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): 1.7830407 0.8829948 0.8433514 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 368.4175473542 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.542138621714E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=7.49D-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 0.000971680 0.000002729 0.000514741 2 1 0.000095133 -0.000000723 0.000053199 3 6 0.000891966 -0.000001141 0.000454614 4 1 0.000079755 -0.000000660 0.000041887 5 6 0.000892293 0.000000929 0.000454798 6 1 0.000079792 0.000000639 0.000041906 7 6 0.000972452 -0.000002881 0.000515230 8 1 0.000095245 0.000000716 0.000053269 9 6 0.000760687 0.000000329 0.000360023 10 6 0.000761330 -0.000000396 0.000360420 11 1 0.000039582 -0.000002449 0.000039427 12 1 0.000062782 0.000001146 0.000006155 13 1 0.000062870 -0.000001102 0.000006237 14 1 0.000039689 0.000002395 0.000039448 15 6 -0.001311066 -0.000000380 -0.000781828 16 1 -0.000129856 -0.000001323 -0.000082357 17 6 -0.001311065 0.000000494 -0.000781856 18 1 -0.000129850 0.000001329 -0.000082360 19 8 -0.001292850 -0.000012716 -0.000644920 20 8 -0.001292897 0.000012924 -0.000645047 21 6 -0.000365525 0.000000128 0.000036383 22 1 -0.000016896 0.000000039 0.000089522 23 1 0.000044750 -0.000000025 -0.000048893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311066 RMS 0.000465136 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 = 0.005423340 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.73485 # 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 1.424210 1.421061 0.561402 2 1 0 1.418400 2.509487 0.536887 3 6 0 0.744857 0.731667 1.490092 4 1 0 0.161052 1.227570 2.262407 5 6 0 0.744368 -0.730325 1.490715 6 1 0 0.160194 -1.225181 2.263422 7 6 0 1.423309 -1.420964 0.562649 8 1 0 1.416762 -2.509406 0.539054 9 6 0 2.249245 0.770901 -0.509439 10 6 0 2.248886 -0.772267 -0.508661 11 1 0 1.905271 1.137639 -1.498370 12 1 0 3.295314 1.132150 -0.408314 13 1 0 3.294762 -1.133904 -0.406908 14 1 0 1.904989 -1.139837 -1.497307 15 6 0 -1.001558 0.672320 -1.297548 16 1 0 -0.514520 1.449603 -1.842937 17 6 0 -1.001805 -0.673063 -1.297089 18 1 0 -0.515057 -1.450896 -1.841951 19 8 0 -1.868072 1.167136 -0.310088 20 8 0 -1.868501 -1.166887 -0.309289 21 6 0 -2.432084 0.000457 0.358397 22 1 0 -3.516999 0.000600 0.195043 23 1 0 -2.091289 0.000754 1.401967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088718 0.000000 3 C 1.341361 2.126711 0.000000 4 H 2.127540 2.490312 1.087759 0.000000 5 C 2.440137 3.443906 1.461992 2.183831 0.000000 6 H 3.390753 4.302528 2.183833 2.452752 1.087758 7 C 2.842025 3.930538 2.440137 3.390752 1.341361 8 H 3.930538 5.018894 3.443906 4.302528 2.126712 9 C 1.500030 2.192666 2.502568 3.500319 2.918725 10 C 2.576007 3.542991 2.918721 4.004649 2.502566 11 H 2.134106 2.502256 3.231452 4.146545 3.711013 12 H 2.127169 2.512622 3.204553 4.118914 3.685438 13 H 3.311259 4.205447 3.685238 4.745729 3.204428 14 H 3.320788 4.206220 3.711198 4.772985 3.231566 15 C 3.146532 3.549159 3.290049 3.785927 3.576322 16 H 3.088744 3.243933 3.634632 4.166479 4.177335 17 C 3.704712 4.398805 3.576656 4.199364 3.290023 18 H 4.217227 5.008169 4.177736 4.947430 3.634837 19 O 3.415128 3.649681 3.202761 3.277000 3.697038 20 O 4.277560 5.003544 3.697556 4.057848 3.202762 21 C 4.114649 4.599273 3.450849 3.443170 3.450512 22 H 5.154365 5.547029 4.513871 4.394031 4.513565 23 H 3.883627 4.400002 2.930141 2.705268 2.929727 6 7 8 9 10 6 H 0.000000 7 C 2.127538 0.000000 8 H 2.490310 1.088718 0.000000 9 C 4.004653 2.576008 3.542991 0.000000 10 C 3.500316 1.500030 2.192667 1.543169 0.000000 11 H 4.772766 3.320623 4.206029 1.109414 2.178379 12 H 4.745963 3.311429 4.205639 1.111300 2.175290 13 H 4.118800 2.127153 2.512715 2.175294 1.111302 14 H 4.146647 2.134120 2.502170 2.178375 1.109412 15 C 4.198891 3.704342 4.398268 3.346424 3.643427 16 H 4.946908 4.216893 5.007743 3.142810 3.788591 17 C 3.785805 3.146293 3.548668 3.643453 3.346409 18 H 4.166654 3.088732 3.243694 3.788580 3.142862 19 O 4.057092 4.277046 5.002813 4.141141 4.555224 20 O 3.276865 3.414798 3.648972 4.555317 4.141056 21 C 3.442559 4.114148 4.598441 4.823025 4.822901 22 H 4.393459 5.153894 5.546212 5.859969 5.859859 23 H 2.704477 3.883057 4.399084 4.804876 4.804704 11 12 13 14 15 11 H 0.000000 12 H 1.766486 0.000000 13 H 2.877826 2.266054 0.000000 14 H 2.277476 2.877644 1.766487 0.000000 15 C 2.950679 4.411949 4.744897 3.431011 0.000000 16 H 2.464030 4.083352 4.821548 3.560715 1.067158 17 C 3.430779 4.744886 4.411948 2.950834 1.345383 18 H 3.560414 4.821449 4.083449 2.464175 2.245240 19 O 3.956136 5.164439 5.653231 4.579040 1.403840 20 O 4.578876 5.653350 5.164291 3.956178 2.260736 21 C 4.853186 5.888265 5.888059 4.853258 2.289095 22 H 5.793231 6.931959 6.931777 5.793324 3.001080 23 H 5.067244 5.794193 5.793878 5.067246 2.987624 16 17 18 19 20 16 H 0.000000 17 C 2.245241 0.000000 18 H 2.900500 1.067157 0.000000 19 O 2.064344 2.260735 3.321348 0.000000 20 O 3.321349 1.403842 2.064346 2.334023 0.000000 21 C 3.259286 2.289096 3.259287 1.458122 1.458123 22 H 3.907410 3.001080 3.907409 2.082048 2.082048 23 H 3.887772 2.987626 3.887776 2.083604 2.083607 21 22 23 21 C 0.000000 22 H 1.097144 0.000000 23 H 1.097807 1.867971 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): 1.7795294 0.8750763 0.8369045 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 367.8879435208 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.544877831294E-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 0.000861284 0.000001996 0.000450784 2 1 0.000082458 -0.000000503 0.000045310 3 6 0.000816899 -0.000001125 0.000418087 4 1 0.000073517 -0.000000597 0.000038778 5 6 0.000817154 0.000000930 0.000418225 6 1 0.000073541 0.000000578 0.000038789 7 6 0.000861938 -0.000002138 0.000451192 8 1 0.000082550 0.000000496 0.000045366 9 6 0.000683410 0.000000306 0.000320570 10 6 0.000684035 -0.000000367 0.000320965 11 1 0.000037473 -0.000001963 0.000034570 12 1 0.000056405 0.000000924 0.000007031 13 1 0.000056491 -0.000000878 0.000007120 14 1 0.000037586 0.000001906 0.000034588 15 6 -0.001171531 -0.000000270 -0.000690635 16 1 -0.000116074 -0.000001273 -0.000072540 17 6 -0.001171514 0.000000385 -0.000690645 18 1 -0.000116066 0.000001279 -0.000072541 19 8 -0.001158631 -0.000011834 -0.000571138 20 8 -0.001158624 0.000012027 -0.000571219 21 6 -0.000350756 0.000000112 0.000008782 22 1 -0.000015356 0.000000031 0.000074339 23 1 0.000033809 -0.000000021 -0.000045777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171531 RMS 0.000416444 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 = 0.005539143 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.99272 # 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 1.433921 1.421062 0.566479 2 1 0 1.429390 2.509524 0.542884 3 6 0 0.754212 0.731660 1.494857 4 1 0 0.171115 1.227489 2.267752 5 6 0 0.753725 -0.730320 1.495481 6 1 0 0.170260 -1.225103 2.268768 7 6 0 1.433027 -1.420966 0.567731 8 1 0 1.427764 -2.509445 0.545058 9 6 0 2.256991 0.770893 -0.505805 10 6 0 2.256639 -0.772259 -0.505021 11 1 0 1.910245 1.137418 -1.493904 12 1 0 3.303200 1.132328 -0.407256 13 1 0 3.302658 -1.134076 -0.405836 14 1 0 1.909979 -1.139625 -1.492837 15 6 0 -1.014787 0.672321 -1.305376 16 1 0 -0.529907 1.449537 -1.852791 17 6 0 -1.015034 -0.673063 -1.304917 18 1 0 -0.530442 -1.450829 -1.851804 19 8 0 -1.877879 1.167120 -0.314962 20 8 0 -1.878307 -1.166869 -0.314164 21 6 0 -2.436207 0.000458 0.358373 22 1 0 -3.522431 0.000604 0.204361 23 1 0 -2.086229 0.000752 1.398977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088727 0.000000 3 C 1.341329 2.126716 0.000000 4 H 2.127552 2.490390 1.087757 0.000000 5 C 2.440114 3.443916 1.461980 2.183771 0.000000 6 H 3.390696 4.302502 2.183772 2.452593 1.087757 7 C 2.842029 3.930571 2.440113 3.390695 1.341330 8 H 3.930571 5.018970 3.443916 4.302502 2.126716 9 C 1.499985 2.192603 2.502505 3.500282 2.918663 10 C 2.575973 3.542958 2.918660 4.004582 2.502503 11 H 2.133663 2.502479 3.230131 4.145207 3.709772 12 H 2.127376 2.512090 3.205605 4.120033 3.686419 13 H 3.311541 4.205356 3.686215 4.746749 3.205478 14 H 3.320321 4.206116 3.709962 4.771678 3.230248 15 C 3.171849 3.572868 3.312730 3.805499 3.597199 16 H 3.116135 3.271341 3.656645 4.185644 4.196476 17 C 3.726240 4.417968 3.597528 4.216991 3.312706 18 H 4.237284 5.025920 4.196872 4.963499 3.656849 19 O 3.436487 3.670964 3.223813 3.297338 3.715283 20 O 4.294622 5.019090 3.715794 4.074234 3.223816 21 C 4.127871 4.612191 3.464827 3.456800 3.464495 22 H 5.168584 5.561458 4.526532 4.405124 4.526230 23 H 3.886102 4.403001 2.934540 2.712058 2.934130 6 7 8 9 10 6 H 0.000000 7 C 2.127551 0.000000 8 H 2.490388 1.088728 0.000000 9 C 4.004585 2.575974 3.542958 0.000000 10 C 3.500279 1.499985 2.192605 1.543152 0.000000 11 H 4.771452 3.320152 4.205920 1.109466 2.178244 12 H 4.746988 3.311715 4.205553 1.111260 2.175385 13 H 4.119917 2.127360 2.512184 2.175389 1.111263 14 H 4.145312 2.133677 2.502390 2.178240 1.109464 15 C 4.216523 3.725879 4.417443 3.369505 3.664644 16 H 4.962981 4.236959 5.025505 3.168869 3.810211 17 C 3.805377 3.171620 3.572390 3.664661 3.369498 18 H 4.185816 3.116128 3.271114 3.810190 3.168928 19 O 4.073484 4.294116 5.018370 4.158193 4.570728 20 O 3.297205 3.436166 3.670269 4.570814 4.158115 21 C 3.456195 4.127378 4.611371 4.833889 4.833772 22 H 4.404555 5.168120 5.560652 5.873619 5.873517 23 H 2.711273 3.885539 4.402092 4.804672 4.804504 11 12 13 14 15 11 H 0.000000 12 H 1.766679 0.000000 13 H 2.877915 2.266404 0.000000 14 H 2.277043 2.877728 1.766680 0.000000 15 C 2.967772 4.434325 4.765772 3.445657 0.000000 16 H 2.486073 4.108881 4.843273 3.575804 1.067163 17 C 3.445405 4.765750 4.434337 2.967945 1.345384 18 H 3.575481 4.843164 4.108992 2.486235 2.245204 19 O 3.967451 5.182017 5.669367 4.588718 1.403806 20 O 4.588535 5.669478 5.181880 3.967509 2.260705 21 C 4.859553 5.899840 5.899641 4.859641 2.289082 22 H 5.804345 6.945798 6.945624 5.804454 3.003129 23 H 5.062862 5.795592 5.795282 5.062878 2.985384 16 17 18 19 20 16 H 0.000000 17 C 2.245205 0.000000 18 H 2.900366 1.067162 0.000000 19 O 2.064389 2.260704 3.321314 0.000000 20 O 3.321315 1.403808 2.064391 2.333990 0.000000 21 C 3.259303 2.289082 3.259303 1.458154 1.458154 22 H 3.909792 3.003130 3.909792 2.082068 2.082068 23 H 3.885242 2.985386 3.885246 2.083606 2.083608 21 22 23 21 C 0.000000 22 H 1.097088 0.000000 23 H 1.097880 1.868096 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): 1.7761083 0.8672104 0.8304589 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 367.3597648062 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.547325443699E-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= 42 RMS=7.23D-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 0.000764158 0.000001505 0.000395940 2 1 0.000071920 -0.000000377 0.000038944 3 6 0.000743017 -0.000001029 0.000381252 4 1 0.000067186 -0.000000534 0.000035512 5 6 0.000743204 0.000000850 0.000381347 6 1 0.000067200 0.000000516 0.000035516 7 6 0.000764701 -0.000001635 0.000396273 8 1 0.000071994 0.000000369 0.000038988 9 6 0.000611324 0.000000328 0.000284133 10 6 0.000611939 -0.000000387 0.000284529 11 1 0.000034778 -0.000001601 0.000030387 12 1 0.000050412 0.000000736 0.000007112 13 1 0.000050497 -0.000000689 0.000007212 14 1 0.000034897 0.000001541 0.000030401 15 6 -0.001044877 -0.000000168 -0.000609458 16 1 -0.000103626 -0.000001227 -0.000063805 17 6 -0.001044847 0.000000283 -0.000609459 18 1 -0.000103616 0.000001235 -0.000063804 19 8 -0.001033008 -0.000010800 -0.000503257 20 8 -0.001032958 0.000010979 -0.000503296 21 6 -0.000334447 0.000000095 -0.000013208 22 1 -0.000014269 0.000000025 0.000060958 23 1 0.000024422 -0.000000016 -0.000042216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044877 RMS 0.000371780 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 = 0.005595095 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.25060 # 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 1.443588 1.421060 0.571488 2 1 0 1.440170 2.509553 0.548689 3 6 0 0.763730 0.731653 1.499712 4 1 0 0.181394 1.227408 2.273226 5 6 0 0.763245 -0.730315 1.500338 6 1 0 0.180540 -1.225024 2.274243 7 6 0 1.442700 -1.420967 0.572743 8 1 0 1.438554 -2.509476 0.550869 9 6 0 2.264752 0.770885 -0.502196 10 6 0 2.264409 -0.772253 -0.501408 11 1 0 1.915374 1.137216 -1.489496 12 1 0 3.311091 1.132493 -0.406099 13 1 0 3.310562 -1.134232 -0.404662 14 1 0 1.915129 -1.139432 -1.488425 15 6 0 -1.028009 0.672324 -1.313126 16 1 0 -0.545284 1.449473 -1.862549 17 6 0 -1.028255 -0.673064 -1.312667 18 1 0 -0.545817 -1.450764 -1.861563 19 8 0 -1.887670 1.167104 -0.319770 20 8 0 -1.888097 -1.166851 -0.318972 21 6 0 -2.440608 0.000459 0.358092 22 1 0 -3.527992 0.000608 0.212890 23 1 0 -2.081993 0.000750 1.395822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088736 0.000000 3 C 1.341302 2.126722 0.000000 4 H 2.127569 2.490470 1.087755 0.000000 5 C 2.440091 3.443923 1.461968 2.183709 0.000000 6 H 3.390638 4.302472 2.183710 2.452432 1.087755 7 C 2.842028 3.930594 2.440091 3.390638 1.341302 8 H 3.930594 5.019030 3.443923 4.302472 2.126722 9 C 1.499945 2.192547 2.502448 3.500252 2.918607 10 C 2.575941 3.542925 2.918604 4.004521 2.502446 11 H 2.133261 2.502664 3.228952 4.144020 3.708663 12 H 2.127561 2.511625 3.206531 4.121019 3.687285 13 H 3.311794 4.205284 3.687075 4.747644 3.206400 14 H 3.319897 4.206009 3.708860 4.770512 3.229074 15 C 3.197056 3.596342 3.335552 3.825271 3.618227 16 H 3.143399 3.298464 3.678803 4.204999 4.215773 17 C 3.747720 4.436983 3.618552 4.234817 3.335529 18 H 4.257328 5.043567 4.216162 4.979751 3.679004 19 O 3.457761 3.692006 3.245005 3.317875 3.733677 20 O 4.311651 5.034496 3.734182 4.090815 3.245007 21 C 4.141331 4.625182 3.479328 3.471028 3.478999 22 H 5.182942 5.575858 4.539737 4.416964 4.539437 23 H 3.889284 4.406513 2.939923 2.719825 2.939517 6 7 8 9 10 6 H 0.000000 7 C 2.127567 0.000000 8 H 2.490468 1.088737 0.000000 9 C 4.004524 2.575942 3.542925 0.000000 10 C 3.500250 1.499945 2.192548 1.543138 0.000000 11 H 4.770278 3.319721 4.205807 1.109516 2.178122 12 H 4.747891 3.311974 4.205487 1.111224 2.175473 13 H 4.120900 2.127545 2.511723 2.175478 1.111227 14 H 4.144127 2.133275 2.502571 2.178118 1.109514 15 C 4.234352 3.747368 4.436469 3.392580 3.685879 16 H 4.979238 4.257013 5.043162 3.194894 3.831860 17 C 3.825149 3.196834 3.595876 3.685885 3.392583 18 H 4.205168 3.143395 3.298246 3.831828 3.194960 19 O 4.090070 4.311154 5.033787 4.175270 4.586268 20 O 3.317741 3.457447 3.691324 4.586344 4.175201 21 C 3.470426 4.140846 4.624374 4.845004 4.844895 22 H 4.416397 5.182485 5.575064 5.887323 5.887228 23 H 2.719044 3.888727 4.405614 4.805182 4.805021 11 12 13 14 15 11 H 0.000000 12 H 1.766862 0.000000 13 H 2.878001 2.266726 0.000000 14 H 2.276649 2.877809 1.766862 0.000000 15 C 2.985085 4.456708 4.786663 3.460527 0.000000 16 H 2.508288 4.134412 4.865030 3.591105 1.067170 17 C 3.460250 4.786630 4.456734 2.985280 1.345387 18 H 3.590757 4.864909 4.134539 2.508469 2.245171 19 O 3.978981 5.199593 5.685505 4.598602 1.403774 20 O 4.598396 5.685608 5.199468 3.979058 2.260677 21 C 4.866248 5.911643 5.911453 4.866356 2.289062 22 H 5.815516 6.959697 6.959530 5.815646 3.004970 23 H 5.059205 5.797682 5.797377 5.059237 2.983336 16 17 18 19 20 16 H 0.000000 17 C 2.245172 0.000000 18 H 2.900238 1.067169 0.000000 19 O 2.064437 2.260676 3.321283 0.000000 20 O 3.321285 1.403775 2.064438 2.333956 0.000000 21 C 3.259316 2.289063 3.259316 1.458183 1.458183 22 H 3.911931 3.004971 3.911931 2.082090 2.082090 23 H 3.882944 2.983338 3.882948 2.083603 2.083605 21 22 23 21 C 0.000000 22 H 1.097037 0.000000 23 H 1.097948 1.868219 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): 1.7727743 0.8594019 0.8240202 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 366.8332735607 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.549506632191E-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=1.98D-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=7.11D-08 Max=6.66D-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 0.000677727 0.000001163 0.000348176 2 1 0.000062972 -0.000000305 0.000033687 3 6 0.000671551 -0.000000898 0.000345054 4 1 0.000060940 -0.000000473 0.000032222 5 6 0.000671674 0.000000736 0.000345106 6 1 0.000060942 0.000000456 0.000032219 7 6 0.000678168 -0.000001285 0.000348443 8 1 0.000063028 0.000000297 0.000033719 9 6 0.000544626 0.000000375 0.000250841 10 6 0.000545244 -0.000000429 0.000251245 11 1 0.000031832 -0.000001328 0.000026749 12 1 0.000044833 0.000000579 0.000006756 13 1 0.000044920 -0.000000530 0.000006866 14 1 0.000031960 0.000001264 0.000026759 15 6 -0.000929724 -0.000000071 -0.000536929 16 1 -0.000092352 -0.000001189 -0.000056002 17 6 -0.000929682 0.000000190 -0.000536929 18 1 -0.000092339 0.000001196 -0.000055998 19 8 -0.000916643 -0.000009715 -0.000441571 20 8 -0.000916559 0.000009874 -0.000441576 21 6 -0.000316329 0.000000088 -0.000029821 22 1 -0.000013414 0.000000020 0.000049436 23 1 0.000016625 -0.000000013 -0.000038452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929724 RMS 0.000330871 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 = 0.005609356 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.50847 # 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 1.453230 1.421057 0.576445 2 1 0 1.450802 2.509575 0.554353 3 6 0 0.773383 0.731645 1.504641 4 1 0 0.191849 1.227326 2.278802 5 6 0 0.772900 -0.730310 1.505267 6 1 0 0.190994 -1.224945 2.279817 7 6 0 1.452348 -1.420965 0.577704 8 1 0 1.449195 -2.509500 0.556538 9 6 0 2.272522 0.770878 -0.498616 10 6 0 2.272188 -0.772247 -0.497821 11 1 0 1.920613 1.137030 -1.485137 12 1 0 3.318985 1.132647 -0.404886 13 1 0 3.318469 -1.134376 -0.403429 14 1 0 1.920393 -1.139257 -1.484061 15 6 0 -1.041227 0.672326 -1.320809 16 1 0 -0.560661 1.449413 -1.872227 17 6 0 -1.041472 -0.673065 -1.320350 18 1 0 -0.561192 -1.450702 -1.871239 19 8 0 -1.897432 1.167088 -0.324507 20 8 0 -1.897858 -1.166834 -0.323709 21 6 0 -2.445277 0.000461 0.357565 22 1 0 -3.533689 0.000612 0.220643 23 1 0 -2.078569 0.000749 1.392530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088745 0.000000 3 C 1.341278 2.126729 0.000000 4 H 2.127588 2.490552 1.087753 0.000000 5 C 2.440069 3.443929 1.461955 2.183647 0.000000 6 H 3.390581 4.302439 2.183648 2.452271 1.087753 7 C 2.842023 3.930610 2.440069 3.390581 1.341278 8 H 3.930610 5.019076 3.443929 4.302439 2.126730 9 C 1.499910 2.192495 2.502398 3.500228 2.918558 10 C 2.575912 3.542894 2.918555 4.004465 2.502396 11 H 2.132894 2.502822 3.227885 4.142947 3.707657 12 H 2.127729 2.511211 3.207364 4.121908 3.688067 13 H 3.312025 4.205223 3.687848 4.748447 3.207228 14 H 3.319509 4.205904 3.707863 4.769457 3.228012 15 C 3.222187 3.619658 3.358496 3.845218 3.639389 16 H 3.170577 3.325390 3.701095 4.224528 4.235215 17 C 3.769180 4.455911 3.639709 4.252818 3.358472 18 H 4.277389 5.061167 4.235599 4.996173 3.701292 19 O 3.478958 3.712861 3.266289 3.338553 3.752181 20 O 4.328654 5.049802 3.752681 4.107546 3.266291 21 C 4.155040 4.638298 3.494307 3.485797 3.493981 22 H 5.197462 5.590296 4.553452 4.429500 4.553154 23 H 3.893183 4.410579 2.946254 2.728510 2.945850 6 7 8 9 10 6 H 0.000000 7 C 2.127587 0.000000 8 H 2.490550 1.088745 0.000000 9 C 4.004467 2.575913 3.542894 0.000000 10 C 3.500226 1.499909 2.192497 1.543125 0.000000 11 H 4.769212 3.319326 4.205693 1.109563 2.178012 12 H 4.748704 3.312212 4.205435 1.111191 2.175555 13 H 4.121785 2.127713 2.511312 2.175559 1.111193 14 H 4.143059 2.132909 2.502726 2.178007 1.109561 15 C 4.252354 3.768838 4.455407 3.415648 3.707131 16 H 4.995662 4.277083 5.060772 3.220892 3.853543 17 C 3.845093 3.221972 3.619202 3.707126 3.415661 18 H 4.224691 3.170576 3.325178 3.853498 3.220966 19 O 4.106805 4.328167 5.049104 4.192352 4.601824 20 O 3.338416 3.478651 3.712189 4.601890 4.192291 21 C 3.485196 4.154563 4.637500 4.856358 4.856258 22 H 4.428933 5.197013 5.589510 5.901079 5.900992 23 H 2.727732 3.892633 4.409689 4.806405 4.806250 11 12 13 14 15 11 H 0.000000 12 H 1.767033 0.000000 13 H 2.878086 2.267023 0.000000 14 H 2.276288 2.877886 1.767034 0.000000 15 C 3.002574 4.479091 4.807568 3.475583 0.000000 16 H 2.530640 4.159938 4.886817 3.606593 1.067178 17 C 3.475277 4.807521 4.479134 3.002796 1.345392 18 H 3.606215 4.886681 4.160084 2.530843 2.245141 19 O 3.990667 5.217149 5.701630 4.608642 1.403743 20 O 4.608408 5.701723 5.217037 3.990766 2.260650 21 C 4.873226 5.923672 5.923490 4.873358 2.289039 22 H 5.826709 6.973659 6.973502 5.826862 3.006599 23 H 5.056239 5.800473 5.800172 5.056292 2.981493 16 17 18 19 20 16 H 0.000000 17 C 2.245142 0.000000 18 H 2.900115 1.067177 0.000000 19 O 2.064486 2.260649 3.321256 0.000000 20 O 3.321258 1.403744 2.064487 2.333923 0.000000 21 C 3.259327 2.289040 3.259328 1.458210 1.458211 22 H 3.913824 3.006600 3.913824 2.082112 2.082112 23 H 3.880890 2.981495 3.880894 2.083596 2.083599 21 22 23 21 C 0.000000 22 H 1.096991 0.000000 23 H 1.098010 1.868339 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): 1.7695249 0.8516551 0.8175938 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 366.3087234032 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.551444523466E-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=6.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-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 0.000600080 0.000000918 0.000306004 2 1 0.000055213 -0.000000265 0.000029233 3 6 0.000603349 -0.000000755 0.000310158 4 1 0.000054897 -0.000000410 0.000028999 5 6 0.000603408 0.000000606 0.000310170 6 1 0.000054888 0.000000394 0.000028989 7 6 0.000600422 -0.000001031 0.000306206 8 1 0.000055254 0.000000257 0.000029254 9 6 0.000483344 0.000000428 0.000220688 10 6 0.000483972 -0.000000478 0.000221111 11 1 0.000028862 -0.000001119 0.000023556 12 1 0.000039685 0.000000447 0.000006204 13 1 0.000039776 -0.000000395 0.000006327 14 1 0.000029001 0.000001050 0.000023561 15 6 -0.000824930 0.000000005 -0.000471963 16 1 -0.000082119 -0.000001157 -0.000049010 17 6 -0.000824874 0.000000109 -0.000471944 18 1 -0.000082104 0.000001164 -0.000049005 19 8 -0.000809794 -0.000008650 -0.000386042 20 8 -0.000809678 0.000008804 -0.000386025 21 6 -0.000296393 0.000000071 -0.000041514 22 1 -0.000012617 0.000000015 0.000039729 23 1 0.000010358 -0.000000009 -0.000034685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824930 RMS 0.000293465 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 = 0.005605994 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.76635 # 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 1.462859 1.421053 0.581363 2 1 0 1.461328 2.509593 0.559908 3 6 0 0.783150 0.731638 1.509627 4 1 0 0.202447 1.227244 2.284456 5 6 0 0.782667 -0.730305 1.510253 6 1 0 0.201590 -1.224866 2.285468 7 6 0 1.461983 -1.420962 0.582624 8 1 0 1.459727 -2.509520 0.562096 9 6 0 2.280298 0.770872 -0.495064 10 6 0 2.279975 -0.772241 -0.494261 11 1 0 1.925936 1.136857 -1.480819 12 1 0 3.326879 1.132791 -0.403639 13 1 0 3.326379 -1.134508 -0.402155 14 1 0 1.925748 -1.139098 -1.479739 15 6 0 -1.054446 0.672330 -1.328432 16 1 0 -0.576044 1.449356 -1.881833 17 6 0 -1.054690 -0.673067 -1.327973 18 1 0 -0.576572 -1.450643 -1.880844 19 8 0 -1.907156 1.167074 -0.329171 20 8 0 -1.907581 -1.166818 -0.328372 21 6 0 -2.450199 0.000462 0.356813 22 1 0 -3.539519 0.000615 0.227658 23 1 0 -2.075921 0.000749 1.389125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088753 0.000000 3 C 1.341258 2.126738 0.000000 4 H 2.127611 2.490635 1.087750 0.000000 5 C 2.440049 3.443933 1.461943 2.183585 0.000000 6 H 3.390525 4.302404 2.183586 2.452110 1.087750 7 C 2.842015 3.930621 2.440048 3.390525 1.341258 8 H 3.930621 5.019113 3.443933 4.302404 2.126738 9 C 1.499878 2.192448 2.502354 3.500210 2.918514 10 C 2.575885 3.542865 2.918511 4.004414 2.502352 11 H 2.132557 2.502964 3.226907 4.141966 3.706733 12 H 2.127885 2.510835 3.208125 4.122724 3.688783 13 H 3.312235 4.205169 3.688553 4.749178 3.207982 14 H 3.319153 4.205804 3.706951 4.768490 3.227041 15 C 3.247265 3.642867 3.381546 3.865317 3.660670 16 H 3.197696 3.352177 3.723510 4.244214 4.254793 17 C 3.790640 4.474792 3.660987 4.270974 3.381521 18 H 4.297485 5.078757 4.255172 5.012751 3.723702 19 O 3.500083 3.733564 3.287632 3.359329 3.770766 20 O 4.345636 5.065035 3.771261 4.124394 3.287631 21 C 4.168995 4.651562 3.509721 3.501048 3.509397 22 H 5.212152 5.604804 4.567636 4.442673 4.567339 23 H 3.897782 4.415204 2.953473 2.738041 2.953072 6 7 8 9 10 6 H 0.000000 7 C 2.127609 0.000000 8 H 2.490634 1.088753 0.000000 9 C 4.004417 2.575886 3.542865 0.000000 10 C 3.500207 1.499877 2.192449 1.543114 0.000000 11 H 4.768231 3.318960 4.205582 1.109608 2.177911 12 H 4.749450 3.312432 4.205392 1.111160 2.175630 13 H 4.122595 2.127867 2.510941 2.175635 1.111162 14 H 4.142084 2.132573 2.502862 2.177906 1.109606 15 C 4.270510 3.790306 4.474297 3.438710 3.728403 16 H 5.012243 4.297188 5.078371 3.246869 3.875267 17 C 3.865188 3.247056 3.642419 3.728383 3.438735 18 H 4.244369 3.197696 3.351968 3.875206 3.246952 19 O 4.123654 4.345158 5.064346 4.209426 4.617387 20 O 3.359186 3.499780 3.732901 4.617440 4.209374 21 C 3.500446 4.168525 4.650771 4.867938 4.867847 22 H 4.442103 5.211708 5.604024 5.914887 5.914810 23 H 2.737264 3.897238 4.414321 4.808315 4.808168 11 12 13 14 15 11 H 0.000000 12 H 1.767194 0.000000 13 H 2.878168 2.267299 0.000000 14 H 2.275956 2.877957 1.767194 0.000000 15 C 3.020213 4.501475 4.828486 3.490805 0.000000 16 H 2.553111 4.185461 4.908635 3.622255 1.067188 17 C 3.490462 4.828422 4.501536 3.020468 1.345397 18 H 3.621840 4.908481 4.185628 2.553340 2.245114 19 O 4.002475 5.234677 5.717735 4.618808 1.403713 20 O 4.618540 5.717817 5.234579 4.002602 2.260625 21 C 4.880455 5.935915 5.935742 4.880617 2.289014 22 H 5.837906 6.987687 6.987540 5.838089 3.008023 23 H 5.053927 5.803944 5.803648 5.054006 2.979857 16 17 18 19 20 16 H 0.000000 17 C 2.245115 0.000000 18 H 2.899999 1.067187 0.000000 19 O 2.064535 2.260624 3.321233 0.000000 20 O 3.321234 1.403714 2.064536 2.333892 0.000000 21 C 3.259338 2.289014 3.259339 1.458236 1.458237 22 H 3.915480 3.008024 3.915481 2.082137 2.082136 23 H 3.879080 2.979859 3.879083 2.083587 2.083590 21 22 23 21 C 0.000000 22 H 1.096950 0.000000 23 H 1.098067 1.868455 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): 1.7663578 0.8439737 0.8111845 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 365.7863608540 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.553160431772E-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=3.23D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.50D-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 0.000529837 0.000000736 0.000268378 2 1 0.000048372 -0.000000241 0.000025378 3 6 0.000538938 -0.000000616 0.000276989 4 1 0.000049136 -0.000000351 0.000025903 5 6 0.000538936 0.000000479 0.000276959 6 1 0.000049116 0.000000336 0.000025887 7 6 0.000530083 -0.000000841 0.000268516 8 1 0.000048398 0.000000233 0.000025389 9 6 0.000427353 0.000000478 0.000193567 10 6 0.000428004 -0.000000523 0.000194014 11 1 0.000026005 -0.000000955 0.000020727 12 1 0.000034970 0.000000336 0.000005603 13 1 0.000035068 -0.000000281 0.000005743 14 1 0.000026159 0.000000880 0.000020727 15 6 -0.000729560 0.000000073 -0.000413662 16 1 -0.000072822 -0.000001131 -0.000042734 17 6 -0.000729494 0.000000041 -0.000413635 18 1 -0.000072805 0.000001139 -0.000042729 19 8 -0.000712349 -0.000007679 -0.000336400 20 8 -0.000712202 0.000007820 -0.000336360 21 6 -0.000274873 0.000000062 -0.000048903 22 1 -0.000011762 0.000000012 0.000031708 23 1 0.000005492 -0.000000006 -0.000031065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729560 RMS 0.000259321 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 = 0.005611154 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.02422 # 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 1.472480 1.421047 0.586245 2 1 0 1.471769 2.509607 0.565373 3 6 0 0.793011 0.731631 1.514658 4 1 0 0.213164 1.227162 2.290171 5 6 0 0.792527 -0.730301 1.515283 6 1 0 0.212300 -1.224788 2.291178 7 6 0 1.471607 -1.420959 0.587509 8 1 0 1.470173 -2.509536 0.567562 9 6 0 2.288079 0.770867 -0.491535 10 6 0 2.287769 -0.772237 -0.490724 11 1 0 1.931335 1.136696 -1.476537 12 1 0 3.334775 1.132926 -0.402366 13 1 0 3.334292 -1.134628 -0.400848 14 1 0 1.931185 -1.138953 -1.475452 15 6 0 -1.067669 0.672334 -1.336003 16 1 0 -0.591439 1.449302 -1.891377 17 6 0 -1.067911 -0.673069 -1.335543 18 1 0 -0.591963 -1.450587 -1.890386 19 8 0 -1.916840 1.167061 -0.333765 20 8 0 -1.917262 -1.166803 -0.332966 21 6 0 -2.455352 0.000463 0.355857 22 1 0 -3.545477 0.000618 0.233993 23 1 0 -2.073990 0.000748 1.385628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088760 0.000000 3 C 1.341239 2.126747 0.000000 4 H 2.127635 2.490719 1.087748 0.000000 5 C 2.440029 3.443937 1.461932 2.183524 0.000000 6 H 3.390470 4.302368 2.183525 2.451950 1.087747 7 C 2.842007 3.930628 2.440029 3.390470 1.341239 8 H 3.930628 5.019143 3.443937 4.302367 2.126748 9 C 1.499849 2.192404 2.502315 3.500196 2.918475 10 C 2.575860 3.542837 2.918472 4.004368 2.502313 11 H 2.132247 2.503095 3.226005 4.141061 3.705880 12 H 2.128029 2.510489 3.208829 4.123480 3.689446 13 H 3.312428 4.205119 3.689200 4.749851 3.208677 14 H 3.318827 4.205713 3.706114 4.767601 3.226149 15 C 3.272303 3.665999 3.404690 3.885551 3.682057 16 H 3.224775 3.378860 3.746041 4.264044 4.274501 17 C 3.812109 4.493649 3.682371 4.289270 3.404661 18 H 4.317628 5.096360 4.274874 5.029476 3.746225 19 O 3.521139 3.754138 3.309012 3.380173 3.789410 20 O 4.362599 5.080211 3.789900 4.141332 3.309006 21 C 4.183181 4.664975 3.525520 3.516723 3.525196 22 H 5.227006 5.619395 4.582244 4.456418 4.581946 23 H 3.903038 4.420362 2.961508 2.748338 2.961108 6 7 8 9 10 6 H 0.000000 7 C 2.127634 0.000000 8 H 2.490717 1.088760 0.000000 9 C 4.004371 2.575861 3.542837 0.000000 10 C 3.500193 1.499849 2.192405 1.543104 0.000000 11 H 4.767323 3.318620 4.205475 1.109652 2.177820 12 H 4.750141 3.312639 4.205357 1.111130 2.175701 13 H 4.123344 2.128011 2.510603 2.175706 1.111133 14 H 4.141187 2.132263 2.502986 2.177815 1.109649 15 C 4.288803 3.811784 4.493161 3.461774 3.749699 16 H 5.028967 4.317341 5.095981 3.272836 3.897038 17 C 3.885413 3.272098 3.665555 3.749662 3.461812 18 H 4.264188 3.224773 3.378651 3.896958 3.272929 19 O 4.140592 4.362129 5.079529 4.226488 4.632953 20 O 3.380019 3.520839 3.753479 4.632991 4.226448 21 C 3.516117 4.182716 4.664189 4.879727 4.879648 22 H 4.455841 5.226566 5.618619 5.928748 5.928683 23 H 2.747559 3.902500 4.419485 4.810870 4.810732 11 12 13 14 15 11 H 0.000000 12 H 1.767343 0.000000 13 H 2.878248 2.267555 0.000000 14 H 2.275650 2.878023 1.767343 0.000000 15 C 3.037994 4.523862 4.849421 3.506185 0.000000 16 H 2.575695 4.210986 4.930491 3.638089 1.067199 17 C 3.505796 4.849338 4.523946 3.038290 1.345402 18 H 3.637628 4.930316 4.211180 2.575958 2.245090 19 O 4.014387 5.252174 5.733818 4.629087 1.403684 20 O 4.628776 5.733887 5.252092 4.014549 2.260601 21 C 4.887916 5.948357 5.948195 4.888115 2.288988 22 H 5.849108 7.001781 7.001645 5.849329 3.009257 23 H 5.052227 5.808053 5.807761 5.052339 2.978420 16 17 18 19 20 16 H 0.000000 17 C 2.245091 0.000000 18 H 2.899889 1.067198 0.000000 19 O 2.064582 2.260601 3.321212 0.000000 20 O 3.321213 1.403685 2.064584 2.333864 0.000000 21 C 3.259350 2.288989 3.259351 1.458261 1.458261 22 H 3.916915 3.009257 3.916916 2.082162 2.082162 23 H 3.877502 2.978421 3.877505 2.083577 2.083580 21 22 23 21 C 0.000000 22 H 1.096915 0.000000 23 H 1.098119 1.868565 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): 1.7632709 0.8363609 0.8047967 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 365.2664208510 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.554674034998E-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=3.97D-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 0.000466054 0.000000593 0.000234592 2 1 0.000042270 -0.000000223 0.000021991 3 6 0.000478586 -0.000000486 0.000245779 4 1 0.000043702 -0.000000295 0.000022970 5 6 0.000478516 0.000000360 0.000245704 6 1 0.000043668 0.000000280 0.000022946 7 6 0.000466206 -0.000000691 0.000234672 8 1 0.000042278 0.000000214 0.000021990 9 6 0.000376418 0.000000516 0.000169282 10 6 0.000377113 -0.000000555 0.000169768 11 1 0.000023333 -0.000000824 0.000018205 12 1 0.000030678 0.000000244 0.000005034 13 1 0.000030786 -0.000000184 0.000005194 14 1 0.000023505 0.000000740 0.000018198 15 6 -0.000642846 0.000000125 -0.000361326 16 1 -0.000064376 -0.000001112 -0.000037100 17 6 -0.000642765 -0.000000011 -0.000361286 18 1 -0.000064357 0.000001119 -0.000037094 19 8 -0.000623924 -0.000006823 -0.000292196 20 8 -0.000623751 0.000006954 -0.000292139 21 6 -0.000252156 0.000000055 -0.000052684 22 1 -0.000010786 0.000000008 0.000025188 23 1 0.000001848 -0.000000004 -0.000027688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642846 RMS 0.000228211 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 = 0.005650375 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.28210 # 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 1.482093 1.421042 0.591096 2 1 0 1.482139 2.509618 0.570758 3 6 0 0.802949 0.731624 1.519723 4 1 0 0.223975 1.227082 2.295930 5 6 0 0.802463 -0.730296 1.520345 6 1 0 0.223101 -1.224711 2.296928 7 6 0 1.481223 -1.420955 0.592360 8 1 0 1.480542 -2.509549 0.572946 9 6 0 2.295870 0.770861 -0.488026 10 6 0 2.295576 -0.772233 -0.487204 11 1 0 1.936810 1.136545 -1.472288 12 1 0 3.342675 1.133055 -0.401063 13 1 0 3.342215 -1.134738 -0.399499 14 1 0 1.936711 -1.138823 -1.471197 15 6 0 -1.080898 0.672338 -1.343528 16 1 0 -0.606853 1.449252 -1.900865 17 6 0 -1.081139 -0.673071 -1.343067 18 1 0 -0.607371 -1.450535 -1.899871 19 8 0 -1.926482 1.167050 -0.338294 20 8 0 -1.926902 -1.166789 -0.337493 21 6 0 -2.460712 0.000464 0.354722 22 1 0 -3.551552 0.000620 0.239719 23 1 0 -2.072706 0.000748 1.382058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088767 0.000000 3 C 1.341224 2.126757 0.000000 4 H 2.127661 2.490802 1.087744 0.000000 5 C 2.440011 3.443940 1.461921 2.183463 0.000000 6 H 3.390417 4.302331 2.183464 2.451793 1.087744 7 C 2.841997 3.930633 2.440011 3.390417 1.341224 8 H 3.930633 5.019168 3.443940 4.302331 2.126757 9 C 1.499824 2.192363 2.502280 3.500185 2.918440 10 C 2.575838 3.542811 2.918437 4.004326 2.502279 11 H 2.131961 2.503217 3.225171 4.140225 3.705090 12 H 2.128164 2.510170 3.209482 4.124185 3.690063 13 H 3.312604 4.205070 3.689796 4.750469 3.209317 14 H 3.318529 4.205631 3.705345 4.766782 3.225327 15 C 3.297310 3.689072 3.427915 3.905904 3.703539 16 H 3.251824 3.405464 3.768680 4.284008 4.294332 17 C 3.833595 4.512497 3.703852 4.307691 3.427880 18 H 4.337825 5.113988 4.294699 5.046337 3.768854 19 O 3.542127 3.774595 3.330408 3.401059 3.808097 20 O 4.379543 5.095336 3.808584 4.158342 3.330394 21 C 4.197574 4.678526 3.541653 3.532765 3.541328 22 H 5.242007 5.634066 4.597222 4.470662 4.596922 23 H 3.908893 4.426009 2.970273 2.759311 2.969873 6 7 8 9 10 6 H 0.000000 7 C 2.127660 0.000000 8 H 2.490800 1.088767 0.000000 9 C 4.004329 2.575839 3.542811 0.000000 10 C 3.500183 1.499823 2.192364 1.543095 0.000000 11 H 4.766478 3.318303 4.205372 1.109693 2.177736 12 H 4.750785 3.312833 4.205329 1.111102 2.175767 13 H 4.124038 2.128144 2.510294 2.175772 1.111105 14 H 4.140362 2.131979 2.503097 2.177731 1.109691 15 C 4.307218 3.833276 4.512012 3.484846 3.771028 16 H 5.045827 4.337548 5.113615 3.298806 3.918868 17 C 3.905754 3.297106 3.688627 3.770971 3.484901 18 H 4.284134 3.251818 3.405249 3.918764 3.298913 19 O 4.157598 4.379080 5.094659 4.243541 4.648523 20 O 3.400889 3.541828 3.773934 4.648543 4.243513 21 C 3.532148 4.197113 4.677743 4.891708 4.891644 22 H 4.470072 5.241570 5.633290 5.942661 5.942611 23 H 2.758526 3.908359 4.425136 4.814015 4.813889 11 12 13 14 15 11 H 0.000000 12 H 1.767482 0.000000 13 H 2.878327 2.267794 0.000000 14 H 2.275367 2.878081 1.767482 0.000000 15 C 3.055917 4.546262 4.870384 3.521728 0.000000 16 H 2.598400 4.236526 4.952397 3.654102 1.067211 17 C 3.521281 4.870276 4.546374 3.056266 1.345409 18 H 3.653582 4.952194 4.236753 2.598707 2.245069 19 O 4.026400 5.269641 5.749882 4.639480 1.403655 20 O 4.639113 5.749936 5.269579 4.026607 2.260579 21 C 4.895594 5.960980 5.960830 4.895843 2.288963 22 H 5.860324 7.015937 7.015815 5.860596 3.010316 23 H 5.051093 5.812744 5.812456 5.051248 2.977169 16 17 18 19 20 16 H 0.000000 17 C 2.245070 0.000000 18 H 2.899787 1.067210 0.000000 19 O 2.064628 2.260579 3.321194 0.000000 20 O 3.321195 1.403656 2.064630 2.333839 0.000000 21 C 3.259364 2.288964 3.259365 1.458285 1.458285 22 H 3.918148 3.010317 3.918150 2.082188 2.082188 23 H 3.876142 2.977170 3.876144 2.083567 2.083569 21 22 23 21 C 0.000000 22 H 1.096885 0.000000 23 H 1.098167 1.868669 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): 1.7602625 0.8288197 0.7984344 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 364.7491227768 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.556003522185E-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=1.03D-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 0.000408076 0.000000479 0.000204167 2 1 0.000036780 -0.000000207 0.000018980 3 6 0.000422397 -0.000000371 0.000216652 4 1 0.000038608 -0.000000246 0.000020207 5 6 0.000422248 0.000000255 0.000216522 6 1 0.000038558 0.000000232 0.000020173 7 6 0.000408133 -0.000000572 0.000204190 8 1 0.000036769 0.000000196 0.000018967 9 6 0.000330240 0.000000540 0.000147613 10 6 0.000331002 -0.000000572 0.000148153 11 1 0.000020869 -0.000000713 0.000015946 12 1 0.000026795 0.000000166 0.000004524 13 1 0.000026918 -0.000000100 0.000004709 14 1 0.000021064 0.000000618 0.000015931 15 6 -0.000564105 0.000000149 -0.000314386 16 1 -0.000056718 -0.000001098 -0.000032044 17 6 -0.000564015 -0.000000035 -0.000314340 18 1 -0.000056696 0.000001105 -0.000032037 19 8 -0.000543984 -0.000006100 -0.000252893 20 8 -0.000543783 0.000006223 -0.000252818 21 6 -0.000228711 0.000000048 -0.000053575 22 1 -0.000009677 0.000000006 0.000019960 23 1 -0.000000767 -0.000000002 -0.000024603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564105 RMS 0.000199919 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 = 0.005747905 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.53998 # 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 1.491697 1.421035 0.595915 2 1 0 1.492439 2.509627 0.576067 3 6 0 0.812949 0.731617 1.524811 4 1 0 0.234858 1.227004 2.301718 5 6 0 0.812458 -0.730293 1.525430 6 1 0 0.233967 -1.224635 2.302703 7 6 0 1.490827 -1.420951 0.597178 8 1 0 1.490837 -2.509560 0.578248 9 6 0 2.303675 0.770857 -0.484530 10 6 0 2.303402 -0.772230 -0.483694 11 1 0 1.942369 1.136401 -1.468066 12 1 0 3.350585 1.133178 -0.399719 13 1 0 3.350152 -1.134837 -0.398095 14 1 0 1.942337 -1.138706 -1.466968 15 6 0 -1.094140 0.672343 -1.351013 16 1 0 -0.622293 1.449206 -1.910308 17 6 0 -1.094378 -0.673072 -1.350551 18 1 0 -0.622805 -1.450486 -1.909311 19 8 0 -1.936084 1.167040 -0.342761 20 8 0 -1.936500 -1.166777 -0.341959 21 6 0 -2.466250 0.000465 0.353434 22 1 0 -3.557728 0.000622 0.244911 23 1 0 -2.071990 0.000749 1.378432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088773 0.000000 3 C 1.341210 2.126767 0.000000 4 H 2.127688 2.490884 1.087741 0.000000 5 C 2.439995 3.443943 1.461910 2.183404 0.000000 6 H 3.390366 4.302294 2.183405 2.451639 1.087741 7 C 2.841987 3.930635 2.439994 3.390365 1.341210 8 H 3.930635 5.019187 3.443943 4.302294 2.126768 9 C 1.499801 2.192326 2.502250 3.500179 2.918410 10 C 2.575817 3.542787 2.918407 4.004288 2.502248 11 H 2.131699 2.503331 3.224399 4.139453 3.704357 12 H 2.128289 2.509875 3.210088 4.124842 3.690638 13 H 3.312762 4.205021 3.690341 4.751035 3.209905 14 H 3.318258 4.205560 3.704642 4.766032 3.224573 15 C 3.322292 3.712094 3.451212 3.926363 3.725108 16 H 3.278856 3.432003 3.791424 4.304096 4.314281 17 C 3.855101 4.531342 3.725420 4.326225 3.451169 18 H 4.358085 5.131652 4.314644 5.063328 3.791583 19 O 3.563048 3.794938 3.351805 3.421966 3.826812 20 O 4.396466 5.110415 3.827297 4.175405 3.351780 21 C 4.212145 4.692194 3.558069 3.549111 3.557740 22 H 5.257135 5.648802 4.612517 4.485328 4.612211 23 H 3.915279 4.432090 2.979676 2.770867 2.979274 6 7 8 9 10 6 H 0.000000 7 C 2.127687 0.000000 8 H 2.490883 1.088773 0.000000 9 C 4.004291 2.575818 3.542786 0.000000 10 C 3.500176 1.499800 2.192327 1.543087 0.000000 11 H 4.765692 3.318008 4.205272 1.109733 2.177661 12 H 4.751387 3.313017 4.205309 1.111076 2.175828 13 H 4.124679 2.128267 2.510012 2.175834 1.111079 14 H 4.139605 2.131719 2.503198 2.177654 1.109730 15 C 4.325741 3.854787 4.530857 3.507940 3.792403 16 H 5.062812 4.357817 5.131282 3.324799 3.940773 17 C 3.926192 3.322087 3.711643 3.792320 3.508017 18 H 4.304198 3.278841 3.431773 3.940640 3.324921 19 O 4.174651 4.396010 5.109739 4.260589 4.664104 20 O 3.421770 3.562745 3.794270 4.664100 4.260577 21 C 3.548478 4.211686 4.691408 4.903863 4.903817 22 H 4.484720 5.256698 5.648020 5.956626 5.956593 23 H 2.770069 3.914749 4.431217 4.817690 4.817579 11 12 13 14 15 11 H 0.000000 12 H 1.767610 0.000000 13 H 2.878404 2.268016 0.000000 14 H 2.275107 2.878131 1.767611 0.000000 15 C 3.073994 4.568688 4.891389 3.537448 0.000000 16 H 2.621243 4.262101 4.974373 3.670309 1.067224 17 C 3.536925 4.891249 4.568835 3.074412 1.345415 18 H 3.669714 4.974134 4.262369 2.621608 2.245051 19 O 4.038521 5.287084 5.765934 4.649996 1.403627 20 O 4.649556 5.765969 5.287046 4.038788 2.260558 21 C 4.903482 5.973764 5.973629 4.903796 2.288940 22 H 5.871572 7.030151 7.030045 5.871909 3.011221 23 H 5.050479 5.817950 5.817665 5.050692 2.976089 16 17 18 19 20 16 H 0.000000 17 C 2.245052 0.000000 18 H 2.899692 1.067223 0.000000 19 O 2.064672 2.260558 3.321178 0.000000 20 O 3.321179 1.403628 2.064674 2.333817 0.000000 21 C 3.259380 2.288941 3.259381 1.458307 1.458308 22 H 3.919202 3.011221 3.919204 2.082215 2.082215 23 H 3.874979 2.976090 3.874981 2.083557 2.083559 21 22 23 21 C 0.000000 22 H 1.096859 0.000000 23 H 1.098209 1.868766 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): 1.7573310 0.8213523 0.7921014 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 364.2346663038 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.557165725925E-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=3.95D-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 0.000355418 0.000000386 0.000176779 2 1 0.000031855 -0.000000191 0.000016311 3 6 0.000370306 -0.000000270 0.000189585 4 1 0.000033871 -0.000000199 0.000017639 5 6 0.000370079 0.000000161 0.000189401 6 1 0.000033804 0.000000184 0.000017597 7 6 0.000355365 -0.000000476 0.000176733 8 1 0.000031827 0.000000179 0.000016286 9 6 0.000288496 0.000000549 0.000128306 10 6 0.000289349 -0.000000571 0.000128921 11 1 0.000018612 -0.000000624 0.000013915 12 1 0.000023291 0.000000108 0.000004083 13 1 0.000023435 -0.000000034 0.000004304 14 1 0.000018841 0.000000513 0.000013888 15 6 -0.000492813 0.000000179 -0.000272300 16 1 -0.000049790 -0.000001092 -0.000027518 17 6 -0.000492708 -0.000000063 -0.000272246 18 1 -0.000049764 0.000001099 -0.000027509 19 8 -0.000471841 -0.000005514 -0.000218002 20 8 -0.000471615 0.000005629 -0.000217910 21 6 -0.000205032 0.000000043 -0.000052243 22 1 -0.000008437 0.000000003 0.000015812 23 1 -0.000002548 0.000000001 -0.000021834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492813 RMS 0.000174239 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 = 0.005930886 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.79786 # 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 1.501289 1.421029 0.600701 2 1 0 1.502673 2.509633 0.581303 3 6 0 0.822995 0.731611 1.529911 4 1 0 0.245790 1.226927 2.307517 5 6 0 0.822496 -0.730290 1.530523 6 1 0 0.244874 -1.224562 2.308482 7 6 0 1.500417 -1.420947 0.601962 8 1 0 1.501058 -2.509569 0.583472 9 6 0 2.311502 0.770852 -0.481040 10 6 0 2.311256 -0.772228 -0.480185 11 1 0 1.948026 1.136263 -1.463868 12 1 0 3.358511 1.133298 -0.398322 13 1 0 3.358114 -1.134923 -0.396614 14 1 0 1.948086 -1.138604 -1.462762 15 6 0 -1.107401 0.672348 -1.358468 16 1 0 -0.637772 1.449164 -1.919717 17 6 0 -1.107636 -0.673074 -1.358004 18 1 0 -0.638275 -1.450440 -1.918715 19 8 0 -1.945646 1.167032 -0.347170 20 8 0 -1.946056 -1.166767 -0.346365 21 6 0 -2.471936 0.000466 0.352020 22 1 0 -3.563986 0.000622 0.249651 23 1 0 -2.071761 0.000750 1.374765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088778 0.000000 3 C 1.341198 2.126778 0.000000 4 H 2.127715 2.490965 1.087738 0.000000 5 C 2.439980 3.443946 1.461901 2.183347 0.000000 6 H 3.390317 4.302258 2.183348 2.451489 1.087737 7 C 2.841977 3.930636 2.439979 3.390316 1.341198 8 H 3.930635 5.019203 3.443946 4.302258 2.126778 9 C 1.499780 2.192290 2.502223 3.500175 2.918382 10 C 2.575798 3.542764 2.918379 4.004254 2.502221 11 H 2.131458 2.503439 3.223686 4.138740 3.703676 12 H 2.128405 2.509601 3.210651 4.125453 3.691175 13 H 3.312903 4.204970 3.690837 4.751549 3.210443 14 H 3.318016 4.205500 3.704002 4.765349 3.223884 15 C 3.347257 3.735079 3.474575 3.946913 3.746754 16 H 3.305886 3.458497 3.814270 4.324300 4.334346 17 C 3.876633 4.550193 3.747069 4.344859 3.474518 18 H 4.378417 5.149363 4.334706 5.080443 3.814409 19 O 3.583899 3.815173 3.373187 3.442867 3.845539 20 O 4.413367 5.125448 3.846023 4.192498 3.373144 21 C 4.226862 4.705955 3.574712 3.565698 3.574375 22 H 5.272363 5.663583 4.628068 4.500336 4.627753 23 H 3.922123 4.438542 2.989621 2.782907 2.989214 6 7 8 9 10 6 H 0.000000 7 C 2.127714 0.000000 8 H 2.490964 1.088779 0.000000 9 C 4.004256 2.575799 3.542763 0.000000 10 C 3.500172 1.499779 2.192291 1.543080 0.000000 11 H 4.764960 3.317730 4.205172 1.109770 2.177592 12 H 4.751950 3.313193 4.205298 1.111051 2.175884 13 H 4.125269 2.128380 2.509757 2.175891 1.111055 14 H 4.138913 2.131480 2.503288 2.177585 1.109767 15 C 4.344357 3.876323 4.549701 3.531074 3.813842 16 H 5.079916 4.378157 5.148991 3.350838 3.962777 17 C 3.946713 3.347046 3.734611 3.813725 3.531178 18 H 4.324369 3.305856 3.458242 3.962605 3.350982 19 O 4.191728 4.412917 5.124768 4.277638 4.679704 20 O 3.442634 3.583589 3.814487 4.679670 4.277648 21 C 3.565038 4.226402 4.705159 4.916174 4.916152 22 H 4.499698 5.271922 5.662788 5.970639 5.970631 23 H 2.782088 3.921594 4.437665 4.821832 4.821739 11 12 13 14 15 11 H 0.000000 12 H 1.767729 0.000000 13 H 2.878483 2.268221 0.000000 14 H 2.274868 2.878171 1.767729 0.000000 15 C 3.092242 4.591157 4.912455 3.553368 0.000000 16 H 2.644250 4.287737 4.996444 3.686735 1.067237 17 C 3.552742 4.912274 4.591350 3.092754 1.345422 18 H 3.686038 4.996158 4.288061 2.644692 2.245036 19 O 4.050758 5.304510 5.781981 4.660649 1.403599 20 O 4.660111 5.781991 5.304504 4.051108 2.260539 21 C 4.911573 5.986688 5.986572 4.911976 2.288919 22 H 5.882865 7.044415 7.044331 5.883293 3.011988 23 H 5.050337 5.823603 5.823321 5.050629 2.975163 16 17 18 19 20 16 H 0.000000 17 C 2.245037 0.000000 18 H 2.899605 1.067237 0.000000 19 O 2.064712 2.260539 3.321164 0.000000 20 O 3.321165 1.403600 2.064714 2.333798 0.000000 21 C 3.259398 2.288920 3.259399 1.458329 1.458329 22 H 3.920097 3.011989 3.920099 2.082242 2.082242 23 H 3.873995 2.975164 3.873996 2.083549 2.083551 21 22 23 21 C 0.000000 22 H 1.096838 0.000000 23 H 1.098247 1.868855 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): 1.7544752 0.8139608 0.7858009 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 363.7232354437 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.558176240353E-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=3.95D-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=6.49D-08 Max=6.22D-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 0.000307693 0.000000311 0.000152156 2 1 0.000027436 -0.000000176 0.000013941 3 6 0.000322256 -0.000000182 0.000164587 4 1 0.000029482 -0.000000156 0.000015260 5 6 0.000321923 0.000000079 0.000164329 6 1 0.000029392 0.000000140 0.000015205 7 6 0.000307522 -0.000000400 0.000152042 8 1 0.000027383 0.000000161 0.000013901 9 6 0.000250843 0.000000543 0.000111128 10 6 0.000251836 -0.000000554 0.000111848 11 1 0.000016549 -0.000000551 0.000012089 12 1 0.000020141 0.000000066 0.000003701 13 1 0.000020317 0.000000021 0.000003967 14 1 0.000016821 0.000000418 0.000012047 15 6 -0.000428426 0.000000204 -0.000234656 16 1 -0.000043544 -0.000001094 -0.000023470 17 6 -0.000428310 -0.000000085 -0.000234592 18 1 -0.000043517 0.000001099 -0.000023462 19 8 -0.000406863 -0.000005055 -0.000187008 20 8 -0.000406603 0.000005165 -0.000186897 21 6 -0.000181563 0.000000040 -0.000049289 22 1 -0.000007097 0.000000001 0.000012549 23 1 -0.000003670 0.000000003 -0.000019374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428426 RMS 0.000150981 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 = 0.006223255 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.05574 # 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 1.510868 1.421022 0.605455 2 1 0 1.512843 2.509638 0.586468 3 6 0 0.833068 0.731605 1.535011 4 1 0 0.256745 1.226852 2.313309 5 6 0 0.832557 -0.730287 1.535613 6 1 0 0.255790 -1.224491 2.314245 7 6 0 1.509988 -1.420944 0.606709 8 1 0 1.511201 -2.509576 0.588616 9 6 0 2.319361 0.770848 -0.477549 10 6 0 2.319152 -0.772226 -0.476666 11 1 0 1.953795 1.136128 -1.459689 12 1 0 3.366460 1.133416 -0.396855 13 1 0 3.366113 -1.134994 -0.395028 14 1 0 1.953984 -1.138520 -1.458573 15 6 0 -1.120690 0.672353 -1.365901 16 1 0 -0.653308 1.449126 -1.929108 17 6 0 -1.120921 -0.673076 -1.365435 18 1 0 -0.653800 -1.450398 -1.928100 19 8 0 -1.955166 1.167025 -0.351523 20 8 0 -1.955570 -1.166757 -0.350715 21 6 0 -2.477737 0.000467 0.350509 22 1 0 -3.570304 0.000622 0.254018 23 1 0 -2.071933 0.000752 1.371069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088783 0.000000 3 C 1.341187 2.126789 0.000000 4 H 2.127743 2.491045 1.087734 0.000000 5 C 2.439966 3.443949 1.461892 2.183291 0.000000 6 H 3.390269 4.302223 2.183293 2.451343 1.087734 7 C 2.841967 3.930635 2.439965 3.390269 1.341187 8 H 3.930635 5.019215 3.443949 4.302223 2.126789 9 C 1.499761 2.192258 2.502200 3.500173 2.918358 10 C 2.575781 3.542742 2.918355 4.004222 2.502197 11 H 2.131237 2.503543 3.223026 4.138082 3.703041 12 H 2.128513 2.509345 3.211174 4.126021 3.691679 13 H 3.313023 4.204912 3.691281 4.752007 3.210930 14 H 3.317803 4.205455 3.703426 4.764735 3.223260 15 C 3.372218 3.758039 3.497996 3.967541 3.768469 16 H 3.332935 3.484970 3.837222 4.344617 4.354529 17 C 3.898201 4.569060 3.768791 4.363581 3.497918 18 H 4.398834 5.167134 4.354888 5.097676 3.837332 19 O 3.604680 3.835300 3.394533 3.463734 3.864256 20 O 4.430243 5.140436 3.864744 4.209599 3.394464 21 C 4.241691 4.719782 3.591523 3.582456 3.591172 22 H 5.287661 5.678386 4.643810 4.515597 4.643479 23 H 3.929350 4.445304 3.000009 2.795331 2.999592 6 7 8 9 10 6 H 0.000000 7 C 2.127742 0.000000 8 H 2.491043 1.088784 0.000000 9 C 4.004225 2.575782 3.542741 0.000000 10 C 3.500170 1.499761 2.192259 1.543074 0.000000 11 H 4.764276 3.317466 4.205069 1.109806 2.177529 12 H 4.752480 3.313364 4.205298 1.111028 2.175936 13 H 4.125806 2.128484 2.509528 2.175944 1.111032 14 H 4.138286 2.131264 2.503365 2.177521 1.109802 15 C 4.363049 3.897891 4.568552 3.554269 3.835370 16 H 5.097130 4.398581 5.166755 3.376958 3.984910 17 C 3.967296 3.371994 3.757542 3.835206 3.554412 18 H 4.344637 3.332882 3.484673 3.984686 3.377131 19 O 4.208800 4.429795 5.139743 4.294697 4.695333 20 O 3.463446 3.604354 3.834581 4.695257 4.294737 21 C 3.581753 4.241226 4.718966 4.928622 4.928632 22 H 4.514913 5.287213 5.677566 5.984697 5.984721 23 H 2.794476 3.928820 4.444416 4.826375 4.826307 11 12 13 14 15 11 H 0.000000 12 H 1.767837 0.000000 13 H 2.878565 2.268411 0.000000 14 H 2.274648 2.878199 1.767837 0.000000 15 C 3.110682 4.613692 4.933609 3.569520 0.000000 16 H 2.667453 4.313468 5.018647 3.703415 1.067251 17 C 3.568750 4.933371 4.613950 3.111327 1.345429 18 H 3.702577 5.018296 4.313871 2.668006 2.245023 19 O 4.063122 5.321926 5.798034 4.671461 1.403572 20 O 4.670785 5.798011 5.321962 4.063589 2.260521 21 C 4.919859 5.999731 5.999640 4.920388 2.288901 22 H 5.894221 7.058723 7.058666 5.894775 3.012635 23 H 5.050619 5.829631 5.829353 5.051021 2.974376 16 17 18 19 20 16 H 0.000000 17 C 2.245024 0.000000 18 H 2.899525 1.067251 0.000000 19 O 2.064750 2.260521 3.321152 0.000000 20 O 3.321153 1.403573 2.064752 2.333782 0.000000 21 C 3.259418 2.288902 3.259419 1.458350 1.458350 22 H 3.920851 3.012636 3.920855 2.082269 2.082269 23 H 3.873171 2.974377 3.873171 2.083542 2.083544 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.098281 1.868936 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): 1.7516940 0.8066470 0.7795360 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 363.2150024283 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.559049526869E-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=1.05D-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=5.38D-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=6.40D-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 0.000264583 0.000000253 0.000130090 2 1 0.000023476 -0.000000160 0.000011841 3 6 0.000278120 -0.000000115 0.000141612 4 1 0.000025434 -0.000000118 0.000013069 5 6 0.000277654 0.000000013 0.000141257 6 1 0.000025313 0.000000099 0.000012997 7 6 0.000264262 -0.000000343 0.000129891 8 1 0.000023395 0.000000142 0.000011782 9 6 0.000216948 0.000000528 0.000095851 10 6 0.000218146 -0.000000520 0.000096726 11 1 0.000014661 -0.000000493 0.000010446 12 1 0.000017318 0.000000038 0.000003362 13 1 0.000017540 0.000000066 0.000003693 14 1 0.000014994 0.000000328 0.000010382 15 6 -0.000370471 0.000000224 -0.000201062 16 1 -0.000037939 -0.000001107 -0.000019857 17 6 -0.000370335 -0.000000100 -0.000200981 18 1 -0.000037909 0.000001111 -0.000019849 19 8 -0.000348421 -0.000004708 -0.000159478 20 8 -0.000348121 0.000004817 -0.000159348 21 6 -0.000158674 0.000000040 -0.000045213 22 1 -0.000005688 -0.000000001 0.000010000 23 1 -0.000004285 0.000000005 -0.000017213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370471 RMS 0.000129971 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 = 0.006658792 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.31362 # 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 1.520431 1.421016 0.610175 2 1 0 1.522951 2.509642 0.591565 3 6 0 0.843151 0.731598 1.540097 4 1 0 0.267695 1.226779 2.319074 5 6 0 0.842617 -0.730285 1.540683 6 1 0 0.266679 -1.224424 2.319964 7 6 0 1.519537 -1.420940 0.611417 8 1 0 1.521264 -2.509583 0.593678 9 6 0 2.327261 0.770845 -0.474046 10 6 0 2.327105 -0.772224 -0.473125 11 1 0 1.959690 1.135990 -1.455526 12 1 0 3.374442 1.133538 -0.395305 13 1 0 3.374165 -1.135047 -0.393302 14 1 0 1.960069 -1.138455 -1.454396 15 6 0 -1.134023 0.672359 -1.373325 16 1 0 -0.668925 1.449093 -1.938501 17 6 0 -1.134248 -0.673077 -1.372856 18 1 0 -0.669401 -1.450359 -1.937484 19 8 0 -1.964644 1.167020 -0.355819 20 8 0 -1.965038 -1.166749 -0.355007 21 6 0 -2.483617 0.000469 0.348927 22 1 0 -3.576655 0.000621 0.258097 23 1 0 -2.072418 0.000756 1.367358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088788 0.000000 3 C 1.341178 2.126800 0.000000 4 H 2.127771 2.491122 1.087731 0.000000 5 C 2.439953 3.443951 1.461884 2.183238 0.000000 6 H 3.390224 4.302188 2.183240 2.451203 1.087730 7 C 2.841956 3.930634 2.439953 3.390224 1.341179 8 H 3.930633 5.019225 3.443951 4.302189 2.126800 9 C 1.499744 2.192227 2.502178 3.500173 2.918337 10 C 2.575765 3.542721 2.918333 4.004193 2.502176 11 H 2.131034 2.503646 3.222414 4.137474 3.702445 12 H 2.128613 2.509103 3.211662 4.126552 3.692157 13 H 3.313118 4.204844 3.691670 4.752406 3.211364 14 H 3.317624 4.205430 3.702917 4.764194 3.222700 15 C 3.397188 3.780994 3.521471 3.988234 3.790246 16 H 3.360032 3.511455 3.860287 4.365046 4.374833 17 C 3.919816 4.587957 3.790582 4.382379 3.521360 18 H 4.419358 5.184989 4.375195 5.115028 3.860357 19 O 3.625384 3.855319 3.415817 3.484532 3.882937 20 O 4.447089 5.155377 3.883435 4.226675 3.415710 21 C 4.256595 4.733646 3.608438 3.599310 3.608063 22 H 5.302996 5.693186 4.659672 4.531017 4.659316 23 H 3.936881 4.452307 3.010733 2.808029 3.010298 6 7 8 9 10 6 H 0.000000 7 C 2.127770 0.000000 8 H 2.491120 1.088788 0.000000 9 C 4.004196 2.575766 3.542720 0.000000 10 C 3.500170 1.499743 2.192228 1.543069 0.000000 11 H 4.763629 3.317210 4.204956 1.109839 2.177473 12 H 4.752985 3.313537 4.205317 1.111006 2.175983 13 H 4.126290 2.128577 2.509327 2.175994 1.111011 14 H 4.137723 2.131068 2.503427 2.177462 1.109834 15 C 4.381796 3.919500 4.587418 3.577554 3.857018 16 H 5.114447 4.419110 5.184590 3.403201 4.007215 17 C 3.987919 3.396941 3.780443 3.856788 3.577752 18 H 4.364993 3.359942 3.511090 4.006917 3.403419 19 O 4.225828 4.446639 5.154658 4.311773 4.711002 20 O 3.484158 3.625031 3.854544 4.710868 4.311855 21 C 3.598538 4.256119 4.732793 4.941185 4.941242 22 H 4.530260 5.302532 5.692321 5.998792 5.998863 23 H 2.807116 3.936344 4.451396 4.831251 4.831219 11 12 13 14 15 11 H 0.000000 12 H 1.767936 0.000000 13 H 2.878657 2.268586 0.000000 14 H 2.274446 2.878208 1.767936 0.000000 15 C 3.129340 4.636321 4.954888 3.585949 0.000000 16 H 2.690894 4.339337 5.041031 3.720399 1.067266 17 C 3.584970 4.954569 4.636672 3.130180 1.345436 18 H 3.719356 5.040587 4.339856 2.691612 2.245012 19 O 4.075624 5.339337 5.814103 4.682463 1.403545 20 O 4.681585 5.814035 5.339435 4.076264 2.260503 21 C 4.928330 6.012869 6.012812 4.929044 2.288885 22 H 5.905648 7.073061 7.073045 5.906390 3.013175 23 H 5.051270 5.835963 5.835686 5.051837 2.973715 16 17 18 19 20 16 H 0.000000 17 C 2.245013 0.000000 18 H 2.899452 1.067265 0.000000 19 O 2.064784 2.260503 3.321143 0.000000 20 O 3.321143 1.403546 2.064787 2.333768 0.000000 21 C 3.259440 2.288886 3.259442 1.458370 1.458370 22 H 3.921481 3.013176 3.921485 2.082297 2.082296 23 H 3.872490 2.973716 3.872489 2.083538 2.083540 21 22 23 21 C 0.000000 22 H 1.096806 0.000000 23 H 1.098311 1.869008 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): 1.7489865 0.7994128 0.7733096 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 362.7101386399 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.559799007283E-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=1.06D-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=6.10D-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 0.000225778 0.000000211 0.000110388 2 1 0.000019946 -0.000000146 0.000009989 3 6 0.000237771 -0.000000066 0.000120613 4 1 0.000021719 -0.000000086 0.000011066 5 6 0.000237118 -0.000000037 0.000120123 6 1 0.000021555 0.000000063 0.000010972 7 6 0.000225262 -0.000000305 0.000110075 8 1 0.000019826 0.000000122 0.000009904 9 6 0.000186486 0.000000501 0.000082263 10 6 0.000187994 -0.000000467 0.000083373 11 1 0.000012924 -0.000000451 0.000008973 12 1 0.000014791 0.000000027 0.000003050 13 1 0.000015083 0.000000103 0.000003478 14 1 0.000013350 0.000000238 0.000008876 15 6 -0.000318496 0.000000244 -0.000171149 16 1 -0.000032935 -0.000001134 -0.000016635 17 6 -0.000318333 -0.000000109 -0.000171052 18 1 -0.000032899 0.000001136 -0.000016626 19 8 -0.000295945 -0.000004467 -0.000135056 20 8 -0.000295596 0.000004579 -0.000134894 21 6 -0.000136648 0.000000038 -0.000040418 22 1 -0.000004231 -0.000000003 0.000008024 23 1 -0.000004519 0.000000009 -0.000015337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318496 RMS 0.000111047 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 = 0.007285014 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.57150 # 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 1.529977 1.421009 0.614862 2 1 0 1.533003 2.509644 0.596601 3 6 0 0.853220 0.731592 1.545155 4 1 0 0.278608 1.226709 2.324789 5 6 0 0.852651 -0.730284 1.545713 6 1 0 0.277494 -1.224360 2.325606 7 6 0 1.529055 -1.420938 0.616082 8 1 0 1.531238 -2.509588 0.598653 9 6 0 2.335213 0.770841 -0.470524 10 6 0 2.335138 -0.772223 -0.469545 11 1 0 1.965721 1.135842 -1.451372 12 1 0 3.382464 1.133672 -0.393660 13 1 0 3.382293 -1.135074 -0.391384 14 1 0 1.966395 -1.138418 -1.450223 15 6 0 -1.147417 0.672366 -1.380756 16 1 0 -0.684657 1.449064 -1.947925 17 6 0 -1.147634 -0.673077 -1.380282 18 1 0 -0.685112 -1.450323 -1.946895 19 8 0 -1.974074 1.167016 -0.360058 20 8 0 -1.974455 -1.166741 -0.359239 21 6 0 -2.489536 0.000471 0.347309 22 1 0 -3.583006 0.000619 0.261976 23 1 0 -2.073121 0.000761 1.363646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088792 0.000000 3 C 1.341171 2.126811 0.000000 4 H 2.127799 2.491197 1.087727 0.000000 5 C 2.439941 3.443955 1.461876 2.183188 0.000000 6 H 3.390182 4.302156 2.183189 2.451070 1.087727 7 C 2.841947 3.930631 2.439941 3.390182 1.341171 8 H 3.930631 5.019233 3.443955 4.302156 2.126811 9 C 1.499729 2.192198 2.502160 3.500174 2.918317 10 C 2.575750 3.542702 2.918313 4.004166 2.502157 11 H 2.130849 2.503751 3.221839 4.136907 3.701874 12 H 2.128706 2.508869 3.212125 4.127051 3.692622 13 H 3.313180 4.204754 3.691996 4.752734 3.211742 14 H 3.317485 4.205434 3.702484 4.763735 3.222209 15 C 3.422192 3.803969 3.544998 4.008979 3.812075 16 H 3.387221 3.538002 3.883482 4.385591 4.395267 17 C 3.941497 4.606907 3.812439 4.401239 3.544835 18 H 4.440019 5.202955 4.395638 5.132499 3.883488 19 O 3.646005 3.875233 3.437008 3.505217 3.901549 20 O 4.463896 5.170270 3.902068 4.243690 3.436839 21 C 4.271534 4.747517 3.625382 3.616174 3.624967 22 H 5.318330 5.707953 4.675572 4.546489 4.675174 23 H 3.944629 4.459482 3.021677 2.820881 3.021211 6 7 8 9 10 6 H 0.000000 7 C 2.127797 0.000000 8 H 2.491195 1.088792 0.000000 9 C 4.004170 2.575751 3.542701 0.000000 10 C 3.500170 1.499728 2.192199 1.543064 0.000000 11 H 4.763006 3.316951 4.204823 1.109871 2.177422 12 H 4.753479 3.313719 4.205362 1.110986 2.176026 13 H 4.126716 2.128660 2.509157 2.176040 1.110992 14 H 4.137228 2.130892 2.503470 2.177408 1.109865 15 C 4.400575 3.941165 4.606309 3.600963 3.878831 16 H 5.131861 4.439770 5.202516 3.429623 4.029750 17 C 4.008554 3.421904 3.803329 3.878502 3.601245 18 H 4.385423 3.387071 3.537523 4.029343 3.429911 19 O 4.242762 4.463437 5.169502 4.328869 4.726726 20 O 3.504709 3.645608 3.874362 4.726505 4.329019 21 C 3.615290 4.271033 4.746598 4.953840 4.953966 22 H 4.545613 5.317837 5.707012 6.012912 6.013055 23 H 2.819872 3.944079 4.458528 4.836384 4.836408 11 12 13 14 15 11 H 0.000000 12 H 1.768027 0.000000 13 H 2.878768 2.268747 0.000000 14 H 2.274260 2.878189 1.768026 0.000000 15 C 3.148242 4.659076 4.976341 3.602720 0.000000 16 H 2.714623 4.365397 5.063661 3.737760 1.067280 17 C 3.601419 4.975897 4.659570 3.149383 1.345443 18 H 3.736403 5.063077 4.366094 2.715596 2.245004 19 O 4.088266 5.356747 5.830202 4.693696 1.403518 20 O 4.692508 5.830066 5.356938 4.089175 2.260487 21 C 4.936967 6.026074 6.026069 4.937967 2.288872 22 H 5.917150 7.087415 7.087458 5.918183 3.013620 23 H 5.052226 5.842519 5.842242 5.053047 2.973168 16 17 18 19 20 16 H 0.000000 17 C 2.245005 0.000000 18 H 2.899387 1.067280 0.000000 19 O 2.064816 2.260487 3.321134 0.000000 20 O 3.321135 1.403519 2.064819 2.333757 0.000000 21 C 3.259464 2.288873 3.259466 1.458389 1.458390 22 H 3.922000 3.013622 3.922006 2.082324 2.082323 23 H 3.871940 2.973168 3.871938 2.083535 2.083538 21 22 23 21 C 0.000000 22 H 1.096794 0.000000 23 H 1.098337 1.869072 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): 1.7463518 0.7922599 0.7671248 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 362.2088319376 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000030 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) = -0.560437146904E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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 0.000190996 0.000000184 0.000092869 2 1 0.000016812 -0.000000132 0.000008366 3 6 0.000201088 -0.000000035 0.000101554 4 1 0.000018333 -0.000000057 0.000009251 5 6 0.000200155 -0.000000077 0.000100858 6 1 0.000018101 0.000000028 0.000009122 7 6 0.000190201 -0.000000289 0.000092403 8 1 0.000016633 0.000000099 0.000008243 9 6 0.000159127 0.000000472 0.000070160 10 6 0.000161132 -0.000000394 0.000071636 11 1 0.000011316 -0.000000430 0.000007656 12 1 0.000012526 0.000000032 0.000002745 13 1 0.000012932 0.000000139 0.000003324 14 1 0.000011885 0.000000142 0.000007508 15 6 -0.000272071 0.000000266 -0.000144582 16 1 -0.000028495 -0.000001181 -0.000013759 17 6 -0.000271881 -0.000000118 -0.000144462 18 1 -0.000028451 0.000001178 -0.000013749 19 8 -0.000248934 -0.000004330 -0.000113441 20 8 -0.000248507 0.000004452 -0.000113238 21 6 -0.000115687 0.000000044 -0.000035231 22 1 -0.000002740 -0.000000004 0.000006508 23 1 -0.000004473 0.000000012 -0.000013739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272071 RMS 0.000094059 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 = 0.008178656 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.82938 # 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 1.539506 1.421001 0.619517 2 1 0 1.543011 2.509644 0.601585 3 6 0 0.863252 0.731585 1.550166 4 1 0 0.289451 1.226641 2.330432 5 6 0 0.862620 -0.730284 1.550678 6 1 0 0.288169 -1.224301 2.331124 7 6 0 1.538534 -1.420936 0.620698 8 1 0 1.541107 -2.509594 0.603531 9 6 0 2.343225 0.770836 -0.466974 10 6 0 2.343281 -0.772223 -0.465900 11 1 0 1.971886 1.135666 -1.447223 12 1 0 3.390529 1.133834 -0.391923 13 1 0 3.390530 -1.135060 -0.389196 14 1 0 1.973045 -1.138424 -1.446045 15 6 0 -1.160897 0.672373 -1.388215 16 1 0 -0.700551 1.449040 -1.957416 17 6 0 -1.161102 -0.673077 -1.387733 18 1 0 -0.700974 -1.450288 -1.956367 19 8 0 -1.983447 1.167014 -0.364235 20 8 0 -1.983810 -1.166733 -0.363406 21 6 0 -2.495445 0.000473 0.345689 22 1 0 -3.589314 0.000613 0.265754 23 1 0 -2.073932 0.000770 1.359948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088796 0.000000 3 C 1.341164 2.126822 0.000000 4 H 2.127826 2.491269 1.087724 0.000000 5 C 2.439931 3.443958 1.461870 2.183139 0.000000 6 H 3.390142 4.302125 2.183141 2.450942 1.087723 7 C 2.841937 3.930629 2.439931 3.390142 1.341164 8 H 3.930628 5.019238 3.443958 4.302125 2.126822 9 C 1.499714 2.192171 2.502143 3.500176 2.918300 10 C 2.575736 3.542684 2.918295 4.004142 2.502139 11 H 2.130677 2.503870 3.221288 4.136368 3.701304 12 H 2.128794 2.508632 3.212576 4.127532 3.693097 13 H 3.313192 4.204621 3.692238 4.752968 3.212053 14 H 3.317403 4.205487 3.702142 4.763381 3.221796 15 C 3.447261 3.827007 3.568581 4.029771 3.833948 16 H 3.414561 3.564679 3.906834 4.406269 4.415844 17 C 3.963269 4.625940 3.834362 4.420157 3.568330 18 H 4.460856 5.221077 4.416237 5.150101 3.906737 19 O 3.666534 3.895044 3.458066 3.525741 3.920042 20 O 4.480654 5.185115 3.920603 4.260600 3.457798 21 C 4.286457 4.761360 3.642270 3.632952 3.641786 22 H 5.333614 5.722654 4.691415 4.561891 4.690944 23 H 3.952496 4.466747 3.032708 2.833756 3.032186 6 7 8 9 10 6 H 0.000000 7 C 2.127824 0.000000 8 H 2.491266 1.088796 0.000000 9 C 4.004146 2.575737 3.542682 0.000000 10 C 3.500172 1.499713 2.192173 1.543060 0.000000 11 H 4.762379 3.316670 4.204650 1.109901 2.177377 12 H 4.753990 3.313931 4.205456 1.110966 2.176064 13 H 4.127075 2.128732 2.509027 2.176083 1.110975 14 H 4.136809 2.130736 2.503485 2.177358 1.109893 15 C 4.419349 3.962903 4.625234 3.624535 3.900870 16 H 5.149358 4.460597 5.220561 3.456291 4.052597 17 C 4.029161 3.446900 3.826207 3.900383 3.624956 18 H 4.405911 3.414311 3.564005 4.052016 3.456697 19 O 4.259529 4.480170 5.184254 4.345987 4.742526 20 O 3.525010 3.666059 3.894006 4.742166 4.346247 21 C 3.631878 4.285909 4.760322 4.966549 4.966790 22 H 4.560816 5.333068 5.721578 6.027035 6.027294 23 H 2.832579 3.951917 4.465713 4.841686 4.841798 11 12 13 14 15 11 H 0.000000 12 H 1.768110 0.000000 13 H 2.878918 2.268895 0.000000 14 H 2.274091 2.878123 1.768108 0.000000 15 C 3.167404 4.681990 4.998034 3.619934 0.000000 16 H 2.738689 4.391703 5.086632 3.755607 1.067295 17 C 3.618107 4.997390 4.682719 3.169042 1.345450 18 H 3.753740 5.085821 4.392699 2.740085 2.244998 19 O 4.101037 5.374150 5.846349 4.705230 1.403493 20 O 4.703534 5.846105 5.374496 4.102391 2.260472 21 C 4.945729 6.039311 6.039387 4.947201 2.288862 22 H 5.928708 7.101756 7.101897 5.930219 3.013981 23 H 5.053398 5.849207 5.848928 5.054639 2.972723 16 17 18 19 20 16 H 0.000000 17 C 2.245000 0.000000 18 H 2.899328 1.067295 0.000000 19 O 2.064845 2.260472 3.321128 0.000000 20 O 3.321128 1.403493 2.064848 2.333747 0.000000 21 C 3.259491 2.288863 3.259493 1.458407 1.458408 22 H 3.922419 3.013983 3.922429 2.082351 2.082350 23 H 3.871506 2.972722 3.871502 2.083535 2.083538 21 22 23 21 C 0.000000 22 H 1.096786 0.000000 23 H 1.098360 1.869129 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): 1.7437891 0.7851913 0.7609856 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 361.7113145943 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.560975532013E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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 0.000160002 0.000000171 0.000077395 2 1 0.000014049 -0.000000122 0.000006954 3 6 0.000167952 -0.000000029 0.000084401 4 1 0.000015273 -0.000000036 0.000007626 5 6 0.000166570 -0.000000098 0.000083372 6 1 0.000014933 -0.000000007 0.000007442 7 6 0.000158762 -0.000000296 0.000076678 8 1 0.000013781 0.000000074 0.000006773 9 6 0.000134524 0.000000442 0.000059325 10 6 0.000137361 -0.000000296 0.000061420 11 1 0.000009801 -0.000000439 0.000006491 12 1 0.000010482 0.000000059 0.000002417 13 1 0.000011078 0.000000181 0.000003245 14 1 0.000010608 0.000000027 0.000006257 15 6 -0.000230822 0.000000297 -0.000121054 16 1 -0.000024586 -0.000001254 -0.000011183 17 6 -0.000230577 -0.000000124 -0.000120889 18 1 -0.000024533 0.000001243 -0.000011176 19 8 -0.000206922 -0.000004298 -0.000094398 20 8 -0.000206377 0.000004443 -0.000094127 21 6 -0.000095920 0.000000053 -0.000029902 22 1 -0.000001207 -0.000000006 0.000005359 23 1 -0.000004233 0.000000017 -0.000012426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230822 RMS 0.000078872 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 = 0.009471744 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.08726 # 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 1.549020 1.420992 0.624147 2 1 0 1.552998 2.509643 0.606539 3 6 0 0.873218 0.731576 1.555116 4 1 0 0.300195 1.226574 2.335985 5 6 0 0.872473 -0.730287 1.555542 6 1 0 0.298610 -1.224248 2.336451 7 6 0 1.547953 -1.420935 0.625253 8 1 0 1.550837 -2.509599 0.608288 9 6 0 2.351295 0.770832 -0.463397 10 6 0 2.351584 -0.772224 -0.462153 11 1 0 1.978137 1.135427 -1.443075 12 1 0 3.398626 1.134059 -0.390133 13 1 0 3.398932 -1.134970 -0.386600 14 1 0 1.980162 -1.138507 -1.441847 15 6 0 -1.174497 0.672382 -1.395729 16 1 0 -0.716671 1.449021 -1.967026 17 6 0 -1.174683 -0.673075 -1.395236 18 1 0 -0.717043 -1.450255 -1.965945 19 8 0 -1.992751 1.167014 -0.368344 20 8 0 -1.993085 -1.166725 -0.367496 21 6 0 -2.501279 0.000476 0.344112 22 1 0 -3.595522 0.000604 0.269553 23 1 0 -2.074713 0.000785 1.356279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088800 0.000000 3 C 1.341159 2.126833 0.000000 4 H 2.127852 2.491338 1.087720 0.000000 5 C 2.439922 3.443961 1.461864 2.183094 0.000000 6 H 3.390105 4.302096 2.183096 2.450823 1.087720 7 C 2.841928 3.930625 2.439922 3.390105 1.341159 8 H 3.930624 5.019242 3.443961 4.302097 2.126833 9 C 1.499701 2.192145 2.502128 3.500179 2.918285 10 C 2.575724 3.542667 2.918279 4.004119 2.502123 11 H 2.130515 2.504022 3.220728 4.135830 3.700688 12 H 2.128881 2.508371 3.213047 4.128021 3.693629 13 H 3.313114 4.204402 3.692355 4.753055 3.212271 14 H 3.317416 4.205633 3.701935 4.763183 3.221484 15 C 3.472443 3.850173 3.592232 4.050621 3.855849 16 H 3.442138 3.591594 3.930389 4.427121 4.436580 17 C 3.985170 4.645108 3.856361 4.439137 3.591825 18 H 4.481928 5.239422 4.437025 5.167861 3.930113 19 O 3.686962 3.914765 3.478949 3.546060 3.938349 20 O 4.497349 5.199917 3.938995 4.277362 3.478502 21 C 4.301304 4.775139 3.658999 3.649539 3.658385 22 H 5.348789 5.737255 4.707083 4.577089 4.706479 23 H 3.960360 4.474010 3.043664 2.846501 3.043038 6 7 8 9 10 6 H 0.000000 7 C 2.127850 0.000000 8 H 2.491334 1.088800 0.000000 9 C 4.004124 2.575725 3.542664 0.000000 10 C 3.500173 1.499700 2.192147 1.543056 0.000000 11 H 4.761690 3.316327 4.204389 1.109931 2.177338 12 H 4.754574 3.314211 4.205641 1.110947 2.176098 13 H 4.127345 2.128789 2.508956 2.176125 1.110960 14 H 4.136484 2.130603 2.503451 2.177310 1.109918 15 C 4.438065 3.984731 4.644194 3.648307 3.923225 16 H 5.166921 4.481638 5.238750 3.483282 4.075875 17 C 4.049675 3.471947 3.849076 3.922462 3.648976 18 H 4.426425 3.441711 3.590566 4.074994 3.483904 19 O 4.276025 4.496810 5.198876 4.363110 4.758433 20 O 3.544927 3.686343 3.913419 4.757832 4.363569 21 C 3.648116 4.300667 4.773879 4.979257 4.979700 22 H 4.575652 5.348143 5.735928 6.041117 6.041582 23 H 2.845015 3.959722 4.472822 4.847034 4.847302 11 12 13 14 15 11 H 0.000000 12 H 1.768185 0.000000 13 H 2.879149 2.269032 0.000000 14 H 2.273935 2.877968 1.768182 0.000000 15 C 3.186809 4.705085 5.020071 3.637763 0.000000 16 H 2.763124 4.418309 5.110082 3.774125 1.067310 17 C 3.635002 5.019075 4.706234 3.189333 1.345457 18 H 3.771357 5.108874 4.419840 2.765281 2.244994 19 O 4.113878 5.391522 5.862568 4.717189 1.403467 20 O 4.714592 5.862139 5.392144 4.116031 2.260457 21 C 4.954525 6.052521 6.052741 4.956838 2.288855 22 H 5.940251 7.116039 7.116351 5.942618 3.014268 23 H 5.054640 5.855912 5.855626 5.056630 2.972369 16 17 18 19 20 16 H 0.000000 17 C 2.244996 0.000000 18 H 2.899276 1.067311 0.000000 19 O 2.064871 2.260458 3.321123 0.000000 20 O 3.321122 1.403468 2.064875 2.333740 0.000000 21 C 3.259519 2.288855 3.259522 1.458425 1.458426 22 H 3.922751 3.014270 3.922765 2.082378 2.082377 23 H 3.871178 2.972368 3.871170 2.083538 2.083541 21 22 23 21 C 0.000000 22 H 1.096779 0.000000 23 H 1.098381 1.869179 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): 1.7412969 0.7782108 0.7548971 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 361.2179146202 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 0.000001 -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) = -0.561424947720E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=2.87D-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 0.000132597 0.000000165 0.000063852 2 1 0.000011649 -0.000000117 0.000005751 3 6 0.000138307 -0.000000050 0.000069164 4 1 0.000012553 -0.000000024 0.000006199 5 6 0.000136138 -0.000000117 0.000067545 6 1 0.000012015 -0.000000041 0.000005915 7 6 0.000130587 -0.000000333 0.000062704 8 1 0.000011219 0.000000045 0.000005462 9 6 0.000112251 0.000000428 0.000049493 10 6 0.000116603 -0.000000159 0.000052699 11 1 0.000008320 -0.000000508 0.000005492 12 1 0.000008588 0.000000116 0.000002007 13 1 0.000009525 0.000000249 0.000003285 14 1 0.000009559 -0.000000127 0.000005106 15 6 -0.000194397 0.000000339 -0.000100275 16 1 -0.000021191 -0.000001366 -0.000008863 17 6 -0.000194071 -0.000000124 -0.000100033 18 1 -0.000021117 0.000001337 -0.000008856 19 8 -0.000169501 -0.000004389 -0.000077734 20 8 -0.000168752 0.000004578 -0.000077358 21 6 -0.000077403 0.000000081 -0.000024642 22 1 0.000000392 -0.000000009 0.000004505 23 1 -0.000003872 0.000000026 -0.000011418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194397 RMS 0.000065362 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 = 0.011394393 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.34514 # 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 1.558534 1.420981 0.628767 2 1 0 1.563029 2.509638 0.611515 3 6 0 0.883099 0.731564 1.559996 4 1 0 0.310841 1.226506 2.341456 5 6 0 0.882125 -0.730294 1.560251 6 1 0 0.308651 -1.224205 2.341472 7 6 0 1.557273 -1.420937 0.629723 8 1 0 1.560345 -2.509606 0.612868 9 6 0 2.359388 0.770826 -0.459810 10 6 0 2.360134 -0.772226 -0.458233 11 1 0 1.984304 1.135039 -1.438928 12 1 0 3.406698 1.134432 -0.388445 13 1 0 3.407603 -1.134721 -0.383320 14 1 0 1.988037 -1.138751 -1.437605 15 6 0 -1.188263 0.672395 -1.403340 16 1 0 -0.733110 1.449009 -1.976829 17 6 0 -1.188416 -0.673069 -1.402824 18 1 0 -0.733392 -1.450221 -1.975690 19 8 0 -2.001965 1.167018 -0.372375 20 8 0 -2.002249 -1.166716 -0.371495 21 6 0 -2.506951 0.000483 0.342636 22 1 0 -3.601547 0.000587 0.273526 23 1 0 -2.075287 0.000815 1.352659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088804 0.000000 3 C 1.341154 2.126844 0.000000 4 H 2.127877 2.491404 1.087717 0.000000 5 C 2.439913 3.443965 1.461859 2.183052 0.000000 6 H 3.390070 4.302069 2.183055 2.450712 1.087716 7 C 2.841918 3.930622 2.439914 3.390071 1.341154 8 H 3.930619 5.019245 3.443965 4.302070 2.126844 9 C 1.499689 2.192121 2.502116 3.500182 2.918272 10 C 2.575711 3.542651 2.918264 4.004097 2.502108 11 H 2.130353 2.504259 3.220091 4.135232 3.699911 12 H 2.128976 2.508033 3.213608 4.128579 3.694332 13 H 3.312852 4.203987 3.692237 4.752865 3.212330 14 H 3.317618 4.205980 3.701969 4.763268 3.221338 15 C 3.497819 3.873592 3.615992 4.071590 3.877746 16 H 3.470094 3.618938 3.954237 4.448250 4.457498 17 C 4.007261 4.664508 3.878462 4.458227 3.615277 18 H 4.503323 5.258104 4.458060 5.185849 3.953614 19 O 3.707281 3.934444 3.499610 3.566158 3.956363 20 O 4.513964 5.214700 3.957190 4.293949 3.498817 21 C 4.316000 4.788830 3.675444 3.665838 3.674570 22 H 5.363781 5.751731 4.722434 4.591949 4.721564 23 H 3.968066 4.481165 3.054347 2.858959 3.053507 6 7 8 9 10 6 H 0.000000 7 C 2.127873 0.000000 8 H 2.491398 1.088803 0.000000 9 C 4.004104 2.575712 3.542646 0.000000 10 C 3.500174 1.499687 2.192124 1.543053 0.000000 11 H 4.760805 3.315823 4.203932 1.109961 2.177308 12 H 4.755366 3.314657 4.206026 1.110927 2.176123 13 H 4.127469 2.128825 2.508996 2.176169 1.110948 14 H 4.136310 2.130500 2.503319 2.177262 1.109939 15 C 4.456620 4.006663 4.663161 3.672298 3.946046 16 H 5.184503 4.502950 5.257100 3.510673 4.099778 17 C 4.069977 3.497050 3.871895 3.944746 3.673457 18 H 4.446889 3.469319 3.617203 4.098320 3.511731 19 O 4.292069 4.513301 5.213283 4.380184 4.774510 20 O 3.564233 3.706381 3.932480 4.773442 4.381042 21 C 3.663717 4.315179 4.787115 4.991854 4.992694 22 H 4.589790 5.362931 5.749900 6.055064 6.055935 23 H 2.856849 3.967305 4.479657 4.852248 4.852823 11 12 13 14 15 11 H 0.000000 12 H 1.768253 0.000000 13 H 2.879566 2.269159 0.000000 14 H 2.273793 2.877620 1.768247 0.000000 15 C 3.206320 4.728336 5.042627 3.656543 0.000000 16 H 2.787876 4.445214 5.134241 3.793666 1.067326 17 C 3.651945 5.040942 4.730317 3.210595 1.345464 18 H 3.789136 5.132262 4.447810 2.791545 2.244992 19 O 4.126608 5.408785 5.878907 4.729841 1.403443 20 O 4.725472 5.878118 5.409959 4.130345 2.260443 21 C 4.963120 6.065605 6.066107 4.967095 2.288850 22 H 5.951572 7.130169 7.130817 5.955628 3.014489 23 H 5.055661 5.862482 5.862180 5.059129 2.972097 16 17 18 19 20 16 H 0.000000 17 C 2.244994 0.000000 18 H 2.899230 1.067327 0.000000 19 O 2.064894 2.260444 3.321120 0.000000 20 O 3.321118 1.403443 2.064900 2.333734 0.000000 21 C 3.259549 2.288851 3.259553 1.458443 1.458445 22 H 3.923003 3.014493 3.923025 2.082405 2.082403 23 H 3.870943 2.972095 3.870929 2.083542 2.083548 21 22 23 21 C 0.000000 22 H 1.096775 0.000000 23 H 1.098399 1.869224 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): 1.7388726 0.7713257 0.7488677 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 360.7291685071 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= 0.000361 0.000000 0.000166 Rot= 1.000000 0.000001 -0.000025 -0.000001 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) = -0.561795477379E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=1.41D-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 0.000108748 0.000000158 0.000052214 2 1 0.000009625 -0.000000137 0.000004766 3 6 0.000112236 -0.000000116 0.000055959 4 1 0.000010214 -0.000000030 0.000004993 5 6 0.000108484 -0.000000134 0.000053169 6 1 0.000009299 -0.000000077 0.000004501 7 6 0.000105246 -0.000000394 0.000050204 8 1 0.000008879 0.000000008 0.000004264 9 6 0.000091662 0.000000456 0.000040201 10 6 0.000099042 0.000000050 0.000045640 11 1 0.000006757 -0.000000716 0.000004728 12 1 0.000006688 0.000000217 0.000001385 13 1 0.000008281 0.000000401 0.000003558 14 1 0.000008868 -0.000000363 0.000004064 15 6 -0.000162541 0.000000412 -0.000081977 16 1 -0.000018297 -0.000001541 -0.000006735 17 6 -0.000162048 -0.000000116 -0.000081594 18 1 -0.000018196 0.000001474 -0.000006742 19 8 -0.000136300 -0.000004630 -0.000063350 20 8 -0.000135175 0.000004913 -0.000062743 21 6 -0.000060133 0.000000130 -0.000019624 22 1 0.000002121 -0.000000010 0.000003885 23 1 -0.000003459 0.000000044 -0.000010765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162541 RMS 0.000053424 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 = 0.014385233 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 11.60301 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001296 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 1.016698 1.352851 0.273716 2 1 0 0.873358 2.429047 0.183727 3 6 0 0.637240 0.699034 1.451271 4 1 0 0.187708 1.253096 2.270073 5 6 0 0.636642 -0.697684 1.451787 6 1 0 0.186772 -1.250807 2.271014 7 6 0 1.015307 -1.352628 0.274487 8 1 0 0.871482 -2.428887 0.185584 9 6 0 2.119867 0.770724 -0.578747 10 6 0 2.119351 -0.772067 -0.578017 11 1 0 2.060365 1.155508 -1.613933 12 1 0 3.091349 1.136908 -0.184174 13 1 0 3.090368 -1.138516 -0.182559 14 1 0 2.060123 -1.157784 -1.612859 15 6 0 -0.571982 0.706334 -0.948828 16 1 0 -0.271729 1.406997 -1.706774 17 6 0 -0.571964 -0.707069 -0.948061 18 1 0 -0.272458 -1.408202 -1.705960 19 8 0 -1.711143 1.163924 -0.249084 20 8 0 -1.711546 -1.163757 -0.248135 21 6 0 -2.365338 0.000394 0.323594 22 1 0 -3.410905 0.000440 -0.009065 23 1 0 -2.199702 0.000860 1.408910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089423 0.000000 3 C 1.399321 2.157629 0.000000 4 H 2.163935 2.491148 1.086048 0.000000 5 C 2.395201 3.382375 1.396719 2.162562 0.000000 6 H 3.384821 4.285965 2.162587 2.503903 1.086030 7 C 2.705480 3.785427 2.395219 3.384831 1.399419 8 H 3.785551 4.857934 3.382414 4.285981 2.157657 9 C 1.510810 2.210245 2.514815 3.475873 2.911915 10 C 2.540978 3.518505 2.911838 3.993012 2.514769 11 H 2.165965 2.502492 3.410150 4.312988 3.854860 12 H 2.135526 2.593155 2.981453 3.803677 3.473857 13 H 3.273408 4.216254 3.473302 4.490061 2.980971 14 H 3.309259 4.183479 3.855032 4.939175 3.410286 15 C 2.106301 2.517823 2.687517 3.352224 3.032325 16 H 2.363328 2.435119 3.361649 4.006255 3.902734 17 C 2.873997 3.633886 3.032507 3.843922 2.687023 18 H 3.633794 4.428126 3.903346 4.806568 3.361944 19 O 2.783906 2.909899 2.936364 3.155906 3.445380 20 O 3.748194 4.447075 3.445978 3.973627 2.936145 21 C 3.642773 4.050564 3.282564 3.446169 3.282075 22 H 4.638173 4.928511 4.359827 4.440003 4.359370 23 H 3.669029 4.103762 2.921897 2.830092 2.921412 6 7 8 9 10 6 H 0.000000 7 C 2.164014 0.000000 8 H 2.491127 1.089459 0.000000 9 C 3.993066 2.541001 3.518548 0.000000 10 C 3.475777 1.510870 2.210275 1.542791 0.000000 11 H 4.938978 3.308931 4.183251 1.105987 2.189097 12 H 4.490623 3.273853 4.216566 1.110656 2.178090 13 H 3.803091 2.135559 2.593076 2.178081 1.110651 14 H 4.313069 2.166029 2.502592 2.189087 1.105977 15 C 3.843630 2.873206 3.633192 2.717932 3.092966 16 H 4.805928 3.632821 4.427410 2.719745 3.426321 17 C 3.351683 2.104947 2.516614 3.092930 2.717413 18 H 4.006493 2.362964 2.434818 3.426594 2.719867 19 O 3.972896 3.747091 4.446029 3.865219 4.304526 20 O 3.155519 2.782900 2.908728 4.304793 3.864973 21 C 3.445462 3.641681 4.049377 4.639470 4.639184 22 H 4.439331 4.637084 4.927306 5.613137 5.612860 23 H 2.829338 3.668123 4.102726 4.816860 4.816587 11 12 13 14 15 11 H 0.000000 12 H 1.762806 0.000000 13 H 2.893489 2.275425 0.000000 14 H 2.313293 2.893127 1.762820 0.000000 15 C 2.751976 3.766973 4.171743 3.293000 0.000000 16 H 2.347451 3.701561 4.484034 3.467630 1.074971 17 C 3.292679 4.171767 3.766274 2.751906 1.413402 18 H 3.467440 4.484264 3.701632 2.347832 2.265883 19 O 4.010880 4.803007 5.325426 4.633860 1.413053 20 O 4.633757 5.325876 4.802428 4.010985 2.299308 21 C 4.967408 5.596867 5.596251 4.967488 2.309445 22 H 5.817609 6.603145 6.602565 5.817713 3.072609 23 H 5.349669 5.641253 5.640549 5.349734 2.950610 16 17 18 19 20 16 H 0.000000 17 C 2.266067 0.000000 18 H 2.815200 1.075036 0.000000 19 O 2.062973 2.299328 3.287572 0.000000 20 O 3.287777 1.413191 2.063003 2.327680 0.000000 21 C 3.237920 2.309502 3.237805 1.452492 1.452434 22 H 3.836020 3.072762 3.835828 2.073763 2.073723 23 H 3.924512 2.950594 3.924557 2.083351 2.083369 21 22 23 21 C 0.000000 22 H 1.097211 0.000000 23 H 1.097883 1.864850 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): 1.9575067 1.0843919 0.9967691 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 382.2992964011 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= -0.012766 0.000002 -0.007451 Rot= 0.999999 -0.000007 0.001651 0.000003 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) = -0.736970793747E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-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=7.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.97D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.14D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.85D-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 -0.010138122 -0.002742178 -0.011319385 2 1 -0.000008385 -0.000071644 0.000067774 3 6 -0.001389015 -0.005132332 0.003355989 4 1 0.000802782 0.000160260 0.000282388 5 6 -0.001380839 0.005129334 0.003338016 6 1 0.000801461 -0.000161170 0.000281422 7 6 -0.010139467 0.002744053 -0.011315916 8 1 -0.000008890 0.000074974 0.000067453 9 6 0.000696387 0.000106230 0.000137303 10 6 0.000690125 -0.000106030 0.000140290 11 1 0.000223820 -0.000033680 -0.000024503 12 1 -0.000087721 0.000052016 0.000174594 13 1 -0.000088260 -0.000053415 0.000174281 14 1 0.000223429 0.000032364 -0.000025161 15 6 0.010708747 0.007319762 0.009124836 16 1 -0.001150280 -0.000728393 -0.000916650 17 6 0.010711203 -0.007320398 0.009126927 18 1 -0.001151267 0.000729003 -0.000909188 19 8 -0.000027832 -0.000483319 -0.000689143 20 8 -0.000020290 0.000483667 -0.000692357 21 6 0.000662059 0.000000922 -0.000315587 22 1 0.000062897 -0.000000009 -0.000045995 23 1 0.000007461 -0.000000016 -0.000017385 ------------------------------------------------------------------- Cartesian Forces: Max 0.011319385 RMS 0.003935932 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 = 0.000016663 at pt 43 Maximum DWI gradient std dev = 0.027261517 at pt 31 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # 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 1.004755 1.349553 0.260634 2 1 0 0.873560 2.428583 0.184850 3 6 0 0.635680 0.693154 1.455047 4 1 0 0.198821 1.255800 2.274634 5 6 0 0.635088 -0.691802 1.455552 6 1 0 0.197870 -1.253523 2.275561 7 6 0 1.003366 -1.349332 0.261403 8 1 0 0.871688 -2.428416 0.186711 9 6 0 2.120736 0.770851 -0.578564 10 6 0 2.120216 -0.772195 -0.577832 11 1 0 2.063482 1.154960 -1.614472 12 1 0 3.090331 1.137659 -0.181869 13 1 0 3.089343 -1.139277 -0.180263 14 1 0 2.063231 -1.157246 -1.613396 15 6 0 -0.559532 0.714507 -0.937992 16 1 0 -0.287161 1.399230 -1.722385 17 6 0 -0.559515 -0.715239 -0.937220 18 1 0 -0.287882 -1.400453 -1.721523 19 8 0 -1.711213 1.163512 -0.249684 20 8 0 -1.711611 -1.163344 -0.248736 21 6 0 -2.364533 0.000395 0.323217 22 1 0 -3.410082 0.000439 -0.009699 23 1 0 -2.199598 0.000859 1.408672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089615 0.000000 3 C 1.411984 2.163725 0.000000 4 H 2.171293 2.489556 1.085882 0.000000 5 C 2.394079 3.377626 1.384956 2.157401 0.000000 6 H 3.389248 4.287836 2.157422 2.509324 1.085866 7 C 2.698886 3.780920 2.394103 3.389263 1.412079 8 H 3.781034 4.857000 3.377658 4.287845 2.163738 9 C 1.511478 2.210503 2.519326 3.474144 2.912754 10 C 2.539506 3.518638 2.912677 3.992629 2.519269 11 H 2.162127 2.505112 3.416699 4.314194 3.856927 12 H 2.142507 2.591339 2.983687 3.795944 3.472218 13 H 3.276305 4.215759 3.471671 4.485313 2.983201 14 H 3.303998 4.184158 3.857100 4.941214 3.416821 15 C 2.070503 2.500517 2.675000 3.345006 3.022231 16 H 2.367252 2.458534 3.383231 4.029009 3.914364 17 C 2.853973 3.632679 3.022416 3.843966 2.674506 18 H 3.628002 4.432237 3.914940 4.823053 3.383470 19 O 2.769750 2.910374 2.938579 3.166848 3.443130 20 O 3.735339 4.446689 3.443724 3.983642 2.938357 21 C 3.629910 4.049752 3.280584 3.457580 3.280099 22 H 4.624281 4.927812 4.358156 4.451774 4.357701 23 H 3.661263 4.103156 2.918943 2.842039 2.918463 6 7 8 9 10 6 H 0.000000 7 C 2.171367 0.000000 8 H 2.489517 1.089651 0.000000 9 C 3.992685 2.539535 3.518675 0.000000 10 C 3.474038 1.511541 2.210524 1.543046 0.000000 11 H 4.941017 3.303669 4.183924 1.106310 2.189010 12 H 4.485872 3.276742 4.216055 1.109968 2.178406 13 H 3.795357 2.142543 2.591244 2.178401 1.109963 14 H 4.314258 2.162193 2.505201 2.189005 1.106302 15 C 3.843660 2.853179 3.631985 2.704848 3.085620 16 H 4.822440 3.627047 4.431529 2.738824 3.438103 17 C 3.344450 2.069147 2.499308 3.085586 2.704322 18 H 4.029172 2.366840 2.458184 3.438366 2.738919 19 O 3.982903 3.734238 4.445645 3.866029 4.305170 20 O 3.166437 2.768742 2.909201 4.305436 3.865773 21 C 3.456858 3.628819 4.048565 4.639445 4.639155 22 H 4.451084 4.623192 4.926608 5.613118 5.612837 23 H 2.841272 3.660359 4.102117 4.817394 4.817116 11 12 13 14 15 11 H 0.000000 12 H 1.762688 0.000000 13 H 2.893591 2.276937 0.000000 14 H 2.312207 2.893233 1.762697 0.000000 15 C 2.744418 3.751304 4.162326 3.292190 0.000000 16 H 2.365764 3.721433 4.496992 3.474448 1.076245 17 C 3.291873 4.162350 3.750594 2.744335 1.429746 18 H 3.474265 4.497208 3.721471 2.366130 2.271734 19 O 4.013856 4.802092 5.324753 4.635952 1.414829 20 O 4.635849 5.325198 4.801502 4.013946 2.308394 21 C 4.969404 5.595000 5.594382 4.969476 2.314872 22 H 5.819632 6.601385 6.600801 5.819728 3.081762 23 H 5.352121 5.639635 5.638930 5.352178 2.950583 16 17 18 19 20 16 H 0.000000 17 C 2.271924 0.000000 18 H 2.799683 1.076306 0.000000 19 O 2.062119 2.308423 3.281173 0.000000 20 O 3.281384 1.414968 2.062117 2.326856 0.000000 21 C 3.233682 2.314935 3.233545 1.451855 1.451801 22 H 3.826558 3.081919 3.826352 2.072798 2.072760 23 H 3.926369 2.950573 3.926380 2.083369 2.083387 21 22 23 21 C 0.000000 22 H 1.097272 0.000000 23 H 1.097915 1.864684 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): 1.9604963 1.0870124 0.9989603 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 382.4141150580 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= -0.000035 0.000000 -0.000188 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) = -0.112061848010E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 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=8.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.94D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.99D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.40D-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 -0.021202675 -0.005908186 -0.022591325 2 1 0.000002992 -0.000134501 0.000150115 3 6 -0.002621017 -0.008981898 0.006249377 4 1 0.001692962 0.000391787 0.000635135 5 6 -0.002615189 0.008986399 0.006237983 6 1 0.001692006 -0.000393303 0.000634364 7 6 -0.021211404 0.005904431 -0.022609273 8 1 0.000005872 0.000134143 0.000152013 9 6 0.001432974 0.000196621 0.000263994 10 6 0.001429602 -0.000199023 0.000265114 11 1 0.000489585 -0.000088528 -0.000079582 12 1 -0.000188456 0.000130898 0.000378036 13 1 -0.000189350 -0.000131131 0.000377981 14 1 0.000489144 0.000087868 -0.000079362 15 6 0.021908493 0.014025404 0.018815028 16 1 -0.002285954 -0.001354373 -0.001991930 17 6 0.021917410 -0.014019406 0.018834410 18 1 -0.002284321 0.001353467 -0.001989052 19 8 -0.000052823 -0.000991171 -0.001418605 20 8 -0.000050643 0.000991280 -0.001417371 21 6 0.001491420 -0.000000712 -0.000687481 22 1 0.000130901 -0.000000129 -0.000097284 23 1 0.000018472 0.000000064 -0.000032287 ------------------------------------------------------------------- Cartesian Forces: Max 0.022609273 RMS 0.007939207 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 = 0.000013099 at pt 13 Maximum DWI gradient std dev = 0.010879009 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.51569 # 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 0.992446 1.346145 0.247620 2 1 0 0.873605 2.427888 0.185816 3 6 0 0.634194 0.688129 1.458594 4 1 0 0.210569 1.258733 2.279262 5 6 0 0.633605 -0.686775 1.459092 6 1 0 0.209612 -1.256465 2.280184 7 6 0 0.991053 -1.345926 0.248379 8 1 0 0.871754 -2.427724 0.187692 9 6 0 2.121535 0.770954 -0.578408 10 6 0 2.121013 -0.772298 -0.577675 11 1 0 2.066905 1.154321 -1.615049 12 1 0 3.088956 1.138635 -0.179168 13 1 0 3.087962 -1.140253 -0.177562 14 1 0 2.066651 -1.156611 -1.613971 15 6 0 -0.546906 0.722473 -0.927072 16 1 0 -0.302351 1.390615 -1.736745 17 6 0 -0.546884 -0.723200 -0.926289 18 1 0 -0.303061 -1.391843 -1.735862 19 8 0 -1.711221 1.163073 -0.250293 20 8 0 -1.711618 -1.162905 -0.249345 21 6 0 -2.363637 0.000394 0.322818 22 1 0 -3.409160 0.000438 -0.010391 23 1 0 -2.199463 0.000860 1.408446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090005 0.000000 3 C 1.424004 2.168881 0.000000 4 H 2.178656 2.487782 1.085607 0.000000 5 C 2.393574 3.373419 1.374904 2.153285 0.000000 6 H 3.393777 4.289723 2.153306 2.515198 1.085591 7 C 2.692071 3.776160 2.393606 3.393802 1.424105 8 H 3.776274 4.855613 3.373450 4.289732 2.168889 9 C 1.512617 2.210611 2.523573 3.472175 2.913815 10 C 2.538223 3.518542 2.913739 3.992115 2.523514 11 H 2.158887 2.507798 3.423050 4.315384 3.859317 12 H 2.149549 2.589047 2.985143 3.787270 3.470558 13 H 3.279351 4.215098 3.470009 4.480012 2.984652 14 H 3.298973 4.184642 3.859489 4.943298 3.423169 15 C 2.034324 2.482904 2.662250 3.337952 3.012203 16 H 2.369849 2.480937 3.403056 4.050777 3.924913 17 C 2.833688 3.630968 3.012385 3.844133 2.661753 18 H 3.620651 4.434832 3.925465 4.838449 3.403262 19 O 2.755222 2.910545 2.940551 3.178220 3.441242 20 O 3.722133 4.445958 3.441833 3.994119 2.940328 21 C 3.616627 4.048608 3.278712 3.469528 3.278228 22 H 4.609950 4.926773 4.356552 4.464108 4.356098 23 H 3.653162 4.102321 2.916242 2.854614 2.915764 6 7 8 9 10 6 H 0.000000 7 C 2.178735 0.000000 8 H 2.487730 1.090047 0.000000 9 C 3.992171 2.538257 3.518580 0.000000 10 C 3.472065 1.512688 2.210627 1.543252 0.000000 11 H 4.943103 3.298644 4.184413 1.106607 2.188820 12 H 4.480574 3.279792 4.215387 1.109272 2.178850 13 H 3.786676 2.149594 2.588932 2.178846 1.109266 14 H 4.315438 2.158958 2.507887 2.188815 1.106599 15 C 3.843827 2.832892 3.630294 2.691560 3.078021 16 H 4.837857 3.619706 4.434151 2.756982 3.448816 17 C 3.337384 2.032949 2.481711 3.077983 2.691026 18 H 4.050899 2.369398 2.480584 3.449066 2.757057 19 O 3.993380 3.721026 4.444932 3.866709 4.305678 20 O 3.177798 2.754207 2.909395 4.305945 3.866451 21 C 3.468802 3.615531 4.047440 4.639261 4.638969 22 H 4.463413 4.608854 4.925590 5.612926 5.612642 23 H 2.853846 3.652257 4.101297 4.817848 4.817569 11 12 13 14 15 11 H 0.000000 12 H 1.762551 0.000000 13 H 2.893786 2.278890 0.000000 14 H 2.310933 2.893428 1.762560 0.000000 15 C 2.737117 3.735243 4.152563 3.291423 0.000000 16 H 2.384118 3.740388 4.508943 3.480748 1.077865 17 C 3.291104 4.152584 3.734519 2.737027 1.445673 18 H 3.480558 4.509145 3.740405 2.384475 2.276825 19 O 4.017072 4.800766 5.323792 4.638197 1.416964 20 O 4.638094 5.324239 4.800170 4.017158 2.317438 21 C 4.971576 5.592705 5.592082 4.971646 2.320374 22 H 5.821826 6.599204 6.598615 5.821919 3.090977 23 H 5.354800 5.637590 5.636880 5.354855 2.950646 16 17 18 19 20 16 H 0.000000 17 C 2.277027 0.000000 18 H 2.782459 1.077933 0.000000 19 O 2.060638 2.317472 3.273748 0.000000 20 O 3.273967 1.417110 2.060626 2.325979 0.000000 21 C 3.228531 2.320442 3.228384 1.451181 1.451126 22 H 3.816433 3.091140 3.816222 2.071780 2.071742 23 H 3.927172 2.950639 3.927166 2.083395 2.083414 21 22 23 21 C 0.000000 22 H 1.097337 0.000000 23 H 1.097971 1.864528 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): 1.9635192 1.0897314 1.0011822 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 382.5403603897 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.173324957886E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=4.56D-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=7.98D-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=2.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.73D-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 -0.030326489 -0.008579155 -0.030984506 2 1 -0.000031699 -0.000206249 0.000163867 3 6 -0.003416791 -0.010451641 0.007916321 4 1 0.002463476 0.000603998 0.000907664 5 6 -0.003411658 0.010457241 0.007901902 6 1 0.002462349 -0.000606068 0.000906709 7 6 -0.030335438 0.008571756 -0.031007951 8 1 -0.000027080 0.000205751 0.000166825 9 6 0.001778823 0.000212600 0.000292066 10 6 0.001774639 -0.000215884 0.000293019 11 1 0.000746706 -0.000142300 -0.000125538 12 1 -0.000339162 0.000228274 0.000611110 13 1 -0.000340492 -0.000228195 0.000611384 14 1 0.000746442 0.000141442 -0.000125231 15 6 0.030733925 0.018575024 0.026387005 16 1 -0.003038787 -0.001940494 -0.002583671 17 6 0.030741278 -0.018564603 0.026410689 18 1 -0.003035820 0.001939798 -0.002579178 19 8 0.000148688 -0.001448639 -0.001983102 20 8 0.000151362 0.001448246 -0.001980785 21 6 0.002325937 -0.000000836 -0.001006263 22 1 0.000198875 -0.000000189 -0.000147391 23 1 0.000030916 0.000000122 -0.000044943 ------------------------------------------------------------------- Cartesian Forces: Max 0.031007951 RMS 0.010987489 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 = 0.006640632 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.77352 # 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 0.979622 1.342493 0.234759 2 1 0 0.873254 2.426874 0.186413 3 6 0 0.632817 0.684078 1.461736 4 1 0 0.223027 1.261915 2.283892 5 6 0 0.632230 -0.682722 1.462228 6 1 0 0.222065 -1.259658 2.284809 7 6 0 0.978226 -1.342277 0.235509 8 1 0 0.871427 -2.426713 0.188304 9 6 0 2.122206 0.771026 -0.578305 10 6 0 2.121683 -0.772372 -0.577571 11 1 0 2.070793 1.153595 -1.615684 12 1 0 3.087032 1.139893 -0.175848 13 1 0 3.086031 -1.141510 -0.174239 14 1 0 2.070538 -1.155890 -1.614604 15 6 0 -0.534038 0.729992 -0.915966 16 1 0 -0.316832 1.381196 -1.749472 17 6 0 -0.534015 -0.730715 -0.915175 18 1 0 -0.317525 -1.382428 -1.748565 19 8 0 -1.711123 1.162605 -0.250915 20 8 0 -1.711519 -1.162437 -0.249966 21 6 0 -2.362609 0.000394 0.322388 22 1 0 -3.408113 0.000437 -0.011154 23 1 0 -2.199291 0.000860 1.408216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090658 0.000000 3 C 1.435010 2.172923 0.000000 4 H 2.185834 2.485828 1.085248 0.000000 5 C 2.393503 3.369775 1.366800 2.150393 0.000000 6 H 3.398203 4.291600 2.150413 2.521573 1.085232 7 C 2.684770 3.770933 2.393544 3.398237 1.435119 8 H 3.771045 4.853588 3.369805 4.291607 2.172925 9 C 1.514314 2.210545 2.527371 3.469873 2.914994 10 C 2.537092 3.518156 2.914917 3.991389 2.527309 11 H 2.156496 2.510556 3.429101 4.316557 3.862003 12 H 2.156576 2.586188 2.985401 3.777265 3.468613 13 H 3.282455 4.214240 3.468061 4.473886 2.984905 14 H 3.294261 4.184896 3.862174 4.945437 3.429215 15 C 1.997622 2.464776 2.648985 3.330943 3.001958 16 H 2.370541 2.501480 3.420477 4.071081 3.933891 17 C 2.812763 3.628260 3.002139 3.844179 2.648485 18 H 3.611282 4.435412 3.934416 4.852366 3.420646 19 O 2.740136 2.910093 2.942145 3.189991 3.439679 20 O 3.708352 4.444619 3.440269 4.005045 2.941920 21 C 3.602696 4.046864 3.276906 3.482018 3.276423 22 H 4.594976 4.925113 4.354984 4.477024 4.354530 23 H 3.644512 4.101083 2.913844 2.867872 2.913368 6 7 8 9 10 6 H 0.000000 7 C 2.185917 0.000000 8 H 2.485764 1.090704 0.000000 9 C 3.991445 2.537131 3.518192 0.000000 10 C 3.469757 1.514393 2.210555 1.543398 0.000000 11 H 4.945243 3.293933 4.184670 1.106868 2.188519 12 H 4.474451 3.282902 4.214522 1.108568 2.179458 13 H 3.776663 2.156628 2.586051 2.179454 1.108561 14 H 4.316601 2.156573 2.510646 2.188513 1.106860 15 C 3.843873 2.811964 3.627607 2.677935 3.069929 16 H 4.851798 3.610351 4.434762 2.773599 3.457971 17 C 3.330365 1.996235 2.463604 3.069889 2.677394 18 H 4.071159 2.370050 2.501120 3.458203 2.773649 19 O 4.004306 3.707242 4.443611 3.867161 4.305954 20 O 3.189558 2.739117 2.908966 4.306221 3.866900 21 C 3.481288 3.601597 4.045716 4.638825 4.638531 22 H 4.476324 4.593877 4.923952 5.612477 5.612193 23 H 2.867104 3.643608 4.100074 4.818170 4.817889 11 12 13 14 15 11 H 0.000000 12 H 1.762401 0.000000 13 H 2.894128 2.281404 0.000000 14 H 2.309485 2.893769 1.762408 0.000000 15 C 2.730236 3.718594 4.142171 3.290663 0.000000 16 H 2.402178 3.757767 4.519390 3.486335 1.079804 17 C 3.290344 4.142192 3.717858 2.730141 1.460707 18 H 3.486135 4.519575 3.757757 2.402523 2.280881 19 O 4.020643 4.798796 5.322360 4.640693 1.419498 20 O 4.640590 5.322811 4.798194 4.020727 2.326222 21 C 4.974038 5.589749 5.589121 4.974106 2.325835 22 H 5.824320 6.596393 6.595798 5.824411 3.100201 23 H 5.357834 5.634879 5.634164 5.357888 2.950682 16 17 18 19 20 16 H 0.000000 17 C 2.281094 0.000000 18 H 2.763625 1.079878 0.000000 19 O 2.058519 2.326260 3.265312 0.000000 20 O 3.265538 1.419649 2.058498 2.325042 0.000000 21 C 3.222487 2.325906 3.222330 1.450463 1.450408 22 H 3.805819 3.100368 3.805607 2.070723 2.070685 23 H 3.926827 2.950677 3.926805 2.083429 2.083447 21 22 23 21 C 0.000000 22 H 1.097419 0.000000 23 H 1.098042 1.864367 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): 1.9668297 1.0926482 1.0035087 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 382.6899761457 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.250508428171E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=5.14D-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=6.16D-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=3.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.35D-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 -0.037040056 -0.010716211 -0.036067727 2 1 -0.000140898 -0.000308488 0.000090741 3 6 -0.003733020 -0.009907974 0.008218824 4 1 0.003056049 0.000769640 0.001066005 5 6 -0.003729916 0.009912802 0.008201813 6 1 0.003054593 -0.000772229 0.001064841 7 6 -0.037041787 0.010704900 -0.036089058 8 1 -0.000135208 0.000307894 0.000094256 9 6 0.001672857 0.000164955 0.000203567 10 6 0.001667463 -0.000168686 0.000204398 11 1 0.000988971 -0.000180857 -0.000156648 12 1 -0.000535965 0.000332365 0.000873562 13 1 -0.000537678 -0.000331961 0.000874047 14 1 0.000988776 0.000179738 -0.000156217 15 6 0.036741456 0.020596194 0.031568703 16 1 -0.003348787 -0.002416563 -0.002672563 17 6 0.036740284 -0.020579516 0.031589887 18 1 -0.003344155 0.002415362 -0.002666915 19 8 0.000623993 -0.001818441 -0.002365101 20 8 0.000628301 0.001817682 -0.002362628 21 6 0.003115090 -0.000000492 -0.001268223 22 1 0.000264222 -0.000000240 -0.000190427 23 1 0.000045416 0.000000128 -0.000055135 ------------------------------------------------------------------- Cartesian Forces: Max 0.037041787 RMS 0.012959638 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 = 0.000015454 at pt 45 Maximum DWI gradient std dev = 0.004610103 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03134 # 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 0.966308 1.338597 0.222080 2 1 0 0.872373 2.425507 0.186516 3 6 0 0.631552 0.680901 1.464441 4 1 0 0.236161 1.265312 2.288430 5 6 0 0.630965 -0.679543 1.464927 6 1 0 0.235192 -1.263066 2.289342 7 6 0 0.964914 -1.338387 0.222824 8 1 0 0.870570 -2.425349 0.188421 9 6 0 2.122704 0.771067 -0.578257 10 6 0 2.122178 -0.772415 -0.577524 11 1 0 2.075192 1.152832 -1.616348 12 1 0 3.084470 1.141423 -0.171802 13 1 0 3.083462 -1.143037 -0.170191 14 1 0 2.074937 -1.155132 -1.615267 15 6 0 -0.520976 0.737008 -0.904685 16 1 0 -0.330228 1.371112 -1.760320 17 6 0 -0.520955 -0.737724 -0.903888 18 1 0 -0.330900 -1.372350 -1.759389 19 8 0 -1.710886 1.162106 -0.251544 20 8 0 -1.711281 -1.161939 -0.250594 21 6 0 -2.361439 0.000394 0.321925 22 1 0 -3.406928 0.000436 -0.011992 23 1 0 -2.199076 0.000861 1.407978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091541 0.000000 3 C 1.445021 2.175946 0.000000 4 H 2.192780 2.483719 1.084818 0.000000 5 C 2.393745 3.366593 1.360444 2.148602 0.000000 6 H 3.402463 4.293420 2.148621 2.528379 1.084802 7 C 2.676984 3.765206 2.393797 3.402507 1.445135 8 H 3.765314 4.850857 3.366622 4.293425 2.175940 9 C 1.516536 2.210288 2.530667 3.467163 2.916189 10 C 2.536094 3.517452 2.916112 3.990374 2.530602 11 H 2.154983 2.513323 3.434833 4.317636 3.864925 12 H 2.163476 2.582757 2.984322 3.765761 3.466191 13 H 3.285533 4.213153 3.465636 4.466776 2.983819 14 H 3.289922 4.184920 3.865097 4.947575 3.434943 15 C 1.960491 2.446052 2.635190 3.323905 2.991429 16 H 2.368961 2.519557 3.435185 4.089544 3.940977 17 C 2.791212 3.624414 2.991613 3.843992 2.634690 18 H 3.599750 4.433748 3.941475 4.864530 3.435313 19 O 2.724489 2.908833 2.943328 3.202048 3.438345 20 O 3.693993 4.442533 3.438934 4.016307 2.943100 21 C 3.588127 4.044385 3.275122 3.494951 3.274638 22 H 4.579373 4.922682 4.353413 4.490429 4.352958 23 H 3.635320 4.099351 2.911717 2.881738 2.911242 6 7 8 9 10 6 H 0.000000 7 C 2.192866 0.000000 8 H 2.483642 1.091592 0.000000 9 C 3.990429 2.536140 3.517487 0.000000 10 C 3.467041 1.516621 2.210291 1.543483 0.000000 11 H 4.947382 3.289596 4.184697 1.107084 2.188136 12 H 4.467346 3.285985 4.213428 1.107864 2.180227 13 H 3.765150 2.163531 2.582599 2.180223 1.107857 14 H 4.317671 2.155067 2.513413 2.188130 1.107075 15 C 3.843683 2.790414 3.623781 2.663974 3.061316 16 H 4.863986 3.598838 4.433128 2.788225 3.465257 17 C 3.323321 1.959103 2.444905 3.061277 2.663432 18 H 4.089575 2.368429 2.519187 3.465469 2.788246 19 O 4.015568 3.692885 4.441545 3.867307 4.305928 20 O 3.201603 2.723468 2.907730 4.306195 3.867043 21 C 3.494217 3.587029 4.043258 4.638082 4.637786 22 H 4.489723 4.578273 4.921543 5.611716 5.611429 23 H 2.880968 3.634420 4.098358 4.818312 4.818029 11 12 13 14 15 11 H 0.000000 12 H 1.762239 0.000000 13 H 2.894649 2.284461 0.000000 14 H 2.307964 2.894289 1.762247 0.000000 15 C 2.723869 3.701339 4.131104 3.289967 0.000000 16 H 2.419591 3.773103 4.527994 3.491098 1.081935 17 C 3.289648 4.131129 3.700596 2.723773 1.474732 18 H 3.490886 4.528160 3.773062 2.419918 2.283865 19 O 4.024570 4.796064 5.320345 4.643467 1.422388 20 O 4.643364 5.320800 4.795454 4.024652 2.334665 21 C 4.976818 5.586021 5.585388 4.976885 2.331197 22 H 5.827145 6.592847 6.592247 5.827235 3.109366 23 H 5.361246 5.631380 5.630659 5.361298 2.950651 16 17 18 19 20 16 H 0.000000 17 C 2.284084 0.000000 18 H 2.743462 1.082013 0.000000 19 O 2.055798 2.334704 3.255983 0.000000 20 O 3.256213 1.422543 2.055769 2.324045 0.000000 21 C 3.215654 2.331270 3.215491 1.449711 1.449656 22 H 3.794929 3.109533 3.794718 2.069643 2.069605 23 H 3.925340 2.950648 3.925303 2.083467 2.083485 21 22 23 21 C 0.000000 22 H 1.097519 0.000000 23 H 1.098122 1.864194 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): 1.9705106 1.0957935 1.0059669 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 382.8676524494 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.337444953227E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=3.55D-04 Max=4.46D-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=5.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-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=3.45D-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 -0.041704448 -0.012350591 -0.038678904 2 1 -0.000304480 -0.000422503 -0.000043067 3 6 -0.003725603 -0.008407309 0.007617164 4 1 0.003493408 0.000889074 0.001128213 5 6 -0.003725086 0.008410442 0.007598767 6 1 0.003491564 -0.000892110 0.001126862 7 6 -0.041693199 0.012334494 -0.038692891 8 1 -0.000298120 0.000421802 -0.000039286 9 6 0.001221141 0.000085691 0.000054705 10 6 0.001214782 -0.000089609 0.000055448 11 1 0.001208341 -0.000199003 -0.000171619 12 1 -0.000756976 0.000428805 0.001147133 13 1 -0.000758933 -0.000428019 0.001147659 14 1 0.001208062 0.000197612 -0.000171022 15 6 0.040451035 0.020826125 0.034863863 16 1 -0.003311267 -0.002755959 -0.002432857 17 6 0.040437028 -0.020802050 0.034877676 18 1 -0.003305201 0.002754114 -0.002426652 19 8 0.001312895 -0.002105083 -0.002598316 20 8 0.001318995 0.002104170 -0.002596255 21 6 0.003839287 0.000000061 -0.001476911 22 1 0.000324848 -0.000000254 -0.000226256 23 1 0.000061927 0.000000100 -0.000063454 ------------------------------------------------------------------- Cartesian Forces: Max 0.041704448 RMS 0.014122274 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 = 0.000011427 at pt 45 Maximum DWI gradient std dev = 0.003373981 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28916 # 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 0.952553 1.334481 0.209598 2 1 0 0.870861 2.423782 0.186042 3 6 0 0.630397 0.678454 1.466705 4 1 0 0.249949 1.268887 2.292795 5 6 0 0.629810 -0.677096 1.467186 6 1 0 0.248972 -1.266653 2.293702 7 6 0 0.951165 -1.334276 0.210339 8 1 0 0.869083 -2.423628 0.187963 9 6 0 2.122988 0.771080 -0.578263 10 6 0 2.122461 -0.772428 -0.577529 11 1 0 2.080116 1.152084 -1.617006 12 1 0 3.081207 1.143200 -0.166959 13 1 0 3.080191 -1.144811 -0.165347 14 1 0 2.079858 -1.154389 -1.615923 15 6 0 -0.507782 0.743501 -0.893252 16 1 0 -0.342243 1.360531 -1.769199 17 6 0 -0.507768 -0.744208 -0.892452 18 1 0 -0.342890 -1.361777 -1.768243 19 8 0 -1.710480 1.161578 -0.252178 20 8 0 -1.710873 -1.161410 -0.251228 21 6 0 -2.360117 0.000394 0.321430 22 1 0 -3.405592 0.000435 -0.012905 23 1 0 -2.198807 0.000861 1.407726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092614 0.000000 3 C 1.454123 2.178093 0.000000 4 H 2.199469 2.481476 1.084332 0.000000 5 C 2.394187 3.363760 1.355551 2.147737 0.000000 6 H 3.406525 4.295147 2.147754 2.535540 1.084317 7 C 2.668758 3.758995 2.394250 3.406579 1.454241 8 H 3.759098 4.847411 3.363788 4.295150 2.178081 9 C 1.519232 2.209844 2.533437 3.463966 2.917303 10 C 2.535216 3.516434 2.917226 3.988989 2.533368 11 H 2.154333 2.516048 3.440245 4.318530 3.868013 12 H 2.170150 2.578784 2.981831 3.752627 3.463128 13 H 3.288513 4.211825 3.462569 4.458550 2.981323 14 H 3.286003 4.184742 3.868184 4.949637 3.440349 15 C 1.923049 2.426702 2.620893 3.316788 2.980583 16 H 2.364913 2.534777 3.447076 4.105957 3.946010 17 C 2.769115 3.619382 2.980773 3.843499 2.620396 18 H 3.586061 4.429772 3.946482 4.874821 3.447163 19 O 2.708298 2.906634 2.944091 3.214294 3.437134 20 O 3.679086 4.439613 3.437723 4.027806 2.943859 21 C 3.572965 4.041084 3.273315 3.508247 3.272830 22 H 4.563180 4.919374 4.351799 4.504242 4.351343 23 H 3.625620 4.097063 2.909812 2.896142 2.909336 6 7 8 9 10 6 H 0.000000 7 C 2.199556 0.000000 8 H 2.481384 1.092669 0.000000 9 C 3.989044 2.535269 3.516467 0.000000 10 C 3.463840 1.519323 2.209840 1.543509 0.000000 11 H 4.949446 3.285682 4.184523 1.107244 2.187705 12 H 4.459125 3.288970 4.212093 1.107171 2.181145 13 H 3.752009 2.170205 2.578604 2.181140 1.107163 14 H 4.318554 2.154423 2.516137 2.187699 1.107235 15 C 3.843184 2.768321 3.618769 2.649704 3.052196 16 H 4.874299 3.585173 4.429182 2.800562 3.470498 17 C 3.316199 1.921670 2.425586 3.052161 2.649165 18 H 4.105940 2.364344 2.534393 3.470690 2.800551 19 O 4.027066 3.677984 4.438645 3.867079 4.305539 20 O 3.213835 2.707282 2.905556 4.305806 3.866811 21 C 3.507507 3.571873 4.039979 4.636986 4.636689 22 H 4.503529 4.562085 4.918259 5.610590 5.610301 23 H 2.895370 3.624728 4.096086 4.818226 4.817942 11 12 13 14 15 11 H 0.000000 12 H 1.762073 0.000000 13 H 2.895374 2.288011 0.000000 14 H 2.306473 2.895015 1.762080 0.000000 15 C 2.718083 3.683491 4.119359 3.289395 0.000000 16 H 2.436069 3.786082 4.534549 3.494981 1.084165 17 C 3.289079 4.119391 3.682746 2.717990 1.487708 18 H 3.494757 4.534695 3.786005 2.436375 2.285824 19 O 4.028829 4.792480 5.317659 4.646522 1.425569 20 O 4.646418 5.318116 4.791863 4.028906 2.342714 21 C 4.979919 5.581446 5.580807 4.979984 2.336409 22 H 5.830302 6.588490 6.587883 5.830390 3.118406 23 H 5.365025 5.626999 5.626273 5.365075 2.950522 16 17 18 19 20 16 H 0.000000 17 C 2.286046 0.000000 18 H 2.722308 1.084245 0.000000 19 O 2.052561 2.342751 3.245931 0.000000 20 O 3.246163 1.425724 2.052525 2.322988 0.000000 21 C 3.208196 2.336480 3.208029 1.448931 1.448877 22 H 3.783984 3.118570 3.783777 2.068552 2.068514 23 H 3.922803 2.950518 3.922752 2.083508 2.083526 21 22 23 21 C 0.000000 22 H 1.097632 0.000000 23 H 1.098207 1.864006 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): 1.9746056 1.0991851 1.0085745 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 383.0762477979 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= 0.000064 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) = -0.429746966664E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=3.75D-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=4.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.78D-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=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-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 -0.044702049 -0.013494054 -0.039613107 2 1 -0.000496892 -0.000529837 -0.000207339 3 6 -0.003535542 -0.006707822 0.006548178 4 1 0.003808746 0.000967827 0.001118612 5 6 -0.003537397 0.006708858 0.006529569 6 1 0.003806495 -0.000971224 0.001117142 7 6 -0.044673410 0.013472066 -0.039615791 8 1 -0.000490096 0.000528937 -0.000203444 9 6 0.000535421 -0.000001809 -0.000101695 10 6 0.000528692 -0.000002132 -0.000100975 11 1 0.001397210 -0.000196183 -0.000170041 12 1 -0.000983408 0.000508218 0.001414261 13 1 -0.000985425 -0.000506988 0.001414632 14 1 0.001396694 0.000194529 -0.000169252 15 6 0.042389854 0.019994413 0.036736171 16 1 -0.003037708 -0.002962324 -0.002021892 17 6 0.042360459 -0.019962112 0.036739277 18 1 -0.003030721 0.002959939 -0.002015832 19 8 0.002145993 -0.002320871 -0.002718819 20 8 0.002153359 0.002320072 -0.002717465 21 6 0.004488897 0.000000683 -0.001635975 22 1 0.000380384 -0.000000234 -0.000256027 23 1 0.000080444 0.000000047 -0.000070188 ------------------------------------------------------------------- Cartesian Forces: Max 0.044702049 RMS 0.014711293 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 = 0.000008360 at pt 45 Maximum DWI gradient std dev = 0.002542817 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54698 # 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 0.938414 1.330180 0.197318 2 1 0 0.868655 2.421724 0.184958 3 6 0 0.629346 0.676587 1.468545 4 1 0 0.264390 1.272603 2.296921 5 6 0 0.628758 -0.675230 1.469019 6 1 0 0.263404 -1.270382 2.297822 7 6 0 0.937038 -1.329983 0.198060 8 1 0 0.866902 -2.421574 0.186893 9 6 0 2.123029 0.771065 -0.578314 10 6 0 2.122499 -0.772415 -0.577580 11 1 0 2.085558 1.151399 -1.617619 12 1 0 3.077200 1.145191 -0.161275 13 1 0 3.076177 -1.146796 -0.159662 14 1 0 2.085298 -1.153711 -1.616532 15 6 0 -0.494523 0.749480 -0.881693 16 1 0 -0.352685 1.349619 -1.776151 17 6 0 -0.494520 -0.750176 -0.880894 18 1 0 -0.353307 -1.350874 -1.775173 19 8 0 -1.709879 1.161019 -0.252815 20 8 0 -1.710270 -1.160852 -0.251865 21 6 0 -2.358637 0.000394 0.320905 22 1 0 -3.404092 0.000434 -0.013897 23 1 0 -2.198473 0.000861 1.407458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093841 0.000000 3 C 1.462437 2.179533 0.000000 4 H 2.205891 2.479113 1.083805 0.000000 5 C 2.394740 3.361173 1.351817 2.147612 0.000000 6 H 3.410378 4.296763 2.147627 2.542985 1.083791 7 C 2.660163 3.752353 2.394813 3.410443 1.462558 8 H 3.752450 4.843299 3.361200 4.296764 2.179514 9 C 1.522343 2.209234 2.535675 3.460210 2.918251 10 C 2.534449 3.515127 2.918175 3.987158 2.535602 11 H 2.154506 2.518702 3.445345 4.319139 3.871198 12 H 2.176514 2.574313 2.977900 3.737761 3.459286 13 H 3.291333 4.210256 3.458723 4.449094 2.977388 14 H 3.282546 4.184414 3.871367 4.951547 3.445443 15 C 1.885413 2.406740 2.606148 3.309560 2.969412 16 H 2.358367 2.546965 3.456213 4.120270 3.948971 17 C 2.746583 3.613203 2.969611 3.842666 2.605660 18 H 3.570338 4.423550 3.949419 4.883249 3.456259 19 O 2.691596 2.903422 2.944440 3.226660 3.435949 20 O 3.663677 4.435822 3.436538 4.039467 2.944202 21 C 3.557267 4.036921 3.271445 3.521849 3.270958 22 H 4.546448 4.915135 4.350107 4.518412 4.349648 23 H 3.615464 4.094185 2.908074 2.911041 2.907597 6 7 8 9 10 6 H 0.000000 7 C 2.205977 0.000000 8 H 2.479007 1.093899 0.000000 9 C 3.987214 2.534509 3.515159 0.000000 10 C 3.460079 1.522438 2.209223 1.543481 0.000000 11 H 4.951358 3.282232 4.184199 1.107344 2.187260 12 H 4.449674 3.291793 4.210516 1.106496 2.182195 13 H 3.737137 2.176566 2.574112 2.182190 1.106489 14 H 4.319152 2.154604 2.518790 2.187255 1.107335 15 C 3.842344 2.745797 3.612608 2.635162 3.042606 16 H 4.882747 3.569477 4.422989 2.810462 3.473635 17 C 3.308972 1.884059 2.405662 3.042580 2.634631 18 H 4.120206 2.357769 2.546568 3.473807 2.810419 19 O 4.038725 3.662587 4.434875 3.866419 4.304737 20 O 3.226188 2.690591 2.902369 4.305004 3.866147 21 C 3.521104 3.556187 4.035839 4.635500 4.635201 22 H 4.517692 4.545365 4.914044 5.609056 5.608765 23 H 2.910265 3.614583 4.093225 4.817871 4.817585 11 12 13 14 15 11 H 0.000000 12 H 1.761911 0.000000 13 H 2.896319 2.291988 0.000000 14 H 2.305110 2.895961 1.761919 0.000000 15 C 2.712921 3.665077 4.106956 3.289012 0.000000 16 H 2.451419 3.796542 4.538967 3.497985 1.086435 17 C 3.288701 4.107000 3.664336 2.712833 1.499656 18 H 3.497750 4.539095 3.796430 2.451700 2.286861 19 O 4.033376 4.787980 5.314228 4.649846 1.428965 20 O 4.649742 5.314688 4.787356 4.033448 2.350339 21 C 4.983328 5.575965 5.575320 4.983390 2.341430 22 H 5.833772 6.583261 6.582649 5.833857 3.127256 23 H 5.369147 5.621666 5.620935 5.369193 2.950269 16 17 18 19 20 16 H 0.000000 17 C 2.287081 0.000000 18 H 2.700493 1.086515 0.000000 19 O 2.048926 2.350371 3.235347 0.000000 20 O 3.235576 1.429119 2.048884 2.321871 0.000000 21 C 3.200296 2.341497 3.200128 1.448134 1.448081 22 H 3.773184 3.127412 3.772985 2.067462 2.067425 23 H 3.919367 2.950265 3.919306 2.083553 2.083571 21 22 23 21 C 0.000000 22 H 1.097756 0.000000 23 H 1.098294 1.863804 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): 1.9791246 1.1028311 1.0113428 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 383.3170619689 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.524288154513E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-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 -0.046294480 -0.014157563 -0.039363666 2 1 -0.000697626 -0.000618024 -0.000378022 3 6 -0.003246690 -0.005164819 0.005285937 4 1 0.004027285 0.001011833 0.001057146 5 6 -0.003250278 0.005163627 0.005268228 6 1 0.004024634 -0.001015498 0.001055665 7 6 -0.046245060 0.014128511 -0.039351933 8 1 -0.000690517 0.000616807 -0.000374062 9 6 -0.000296293 -0.000084219 -0.000233215 10 6 -0.000302573 0.000080351 -0.000232428 11 1 0.001550552 -0.000174688 -0.000152611 12 1 -0.001202110 0.000565806 0.001661859 13 1 -0.001203962 -0.000564080 0.001661871 14 1 0.001549655 0.000172798 -0.000151624 15 6 0.042916060 0.018566615 0.037480100 16 1 -0.002620581 -0.003051617 -0.001548031 17 6 0.042869760 -0.018525592 0.037470152 18 1 -0.002613299 0.003048947 -0.001542765 19 8 0.003062633 -0.002473968 -0.002753291 20 8 0.003070553 0.002473630 -0.002752890 21 6 0.005060594 0.000001343 -0.001749914 22 1 0.000430856 -0.000000172 -0.000280875 23 1 0.000100887 -0.000000026 -0.000075632 ------------------------------------------------------------------- Cartesian Forces: Max 0.046294480 RMS 0.014867318 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 = 0.000006536 at pt 45 Maximum DWI gradient std dev = 0.002017080 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80481 # 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 0.923947 1.325736 0.185240 2 1 0 0.865711 2.419374 0.183258 3 6 0 0.628392 0.675164 1.469984 4 1 0 0.279513 1.276436 2.300758 5 6 0 0.627804 -0.673807 1.470453 6 1 0 0.278516 -1.274229 2.301654 7 6 0 0.922590 -1.325549 0.185989 8 1 0 0.863985 -2.419230 0.185207 9 6 0 2.122796 0.771027 -0.578400 10 6 0 2.122265 -0.772378 -0.577666 11 1 0 2.091508 1.150823 -1.618146 12 1 0 3.072411 1.147356 -0.154712 13 1 0 3.071382 -1.148954 -0.153101 14 1 0 2.091244 -1.153142 -1.617054 15 6 0 -0.481262 0.754971 -0.870036 16 1 0 -0.361460 1.338510 -1.781309 17 6 0 -0.481276 -0.755653 -0.869242 18 1 0 -0.362055 -1.339774 -1.780312 19 8 0 -1.709058 1.160431 -0.253452 20 8 0 -1.709448 -1.160264 -0.252502 21 6 0 -2.356989 0.000395 0.320350 22 1 0 -3.402413 0.000434 -0.014974 23 1 0 -2.198058 0.000861 1.407172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095190 0.000000 3 C 1.470089 2.180425 0.000000 4 H 2.212045 2.476640 1.083250 0.000000 5 C 2.395338 3.358756 1.348971 2.148060 0.000000 6 H 3.414030 4.298267 2.148074 2.550665 1.083237 7 C 2.651285 3.745356 2.395422 3.414106 1.470209 8 H 3.745445 4.838604 3.358783 4.298268 2.180398 9 C 1.525808 2.208492 2.537383 3.455819 2.918964 10 C 2.533786 3.513576 2.918887 3.984809 2.537306 11 H 2.155457 2.521280 3.450145 4.319365 3.874422 12 H 2.182495 2.569392 2.972512 3.721058 3.454548 13 H 3.293940 4.208454 3.453984 4.438296 2.971997 14 H 3.279586 4.184008 3.874589 4.953229 3.450235 15 C 1.847699 2.386210 2.591021 3.302217 2.957925 16 H 2.349415 2.556118 3.462764 4.132550 3.949939 17 C 2.723741 3.605957 2.958138 3.841495 2.590546 18 H 3.552765 4.415225 3.950365 4.889918 3.462774 19 O 2.674415 2.899153 2.944383 3.239115 3.434706 20 O 3.647819 4.431155 3.435295 4.051248 2.944140 21 C 3.541091 4.031879 3.269476 3.535738 3.268986 22 H 4.529228 4.909934 4.348305 4.532921 4.347843 23 H 3.604903 4.090703 2.906450 2.926422 2.905973 6 7 8 9 10 6 H 0.000000 7 C 2.212127 0.000000 8 H 2.476519 1.095250 0.000000 9 C 3.984866 2.533854 3.513608 0.000000 10 C 3.455684 1.525905 2.208475 1.543405 0.000000 11 H 4.953044 3.279282 4.183798 1.107381 2.186834 12 H 4.438880 3.294399 4.208708 1.105849 2.183357 13 H 3.720431 2.182538 2.569173 2.183351 1.105843 14 H 4.319366 2.155561 2.521367 2.186829 1.107371 15 C 3.841163 2.722968 3.605382 2.620387 3.032594 16 H 4.889433 3.551936 4.414692 2.817899 3.474693 17 C 3.301634 1.846384 2.385179 3.032579 2.619871 18 H 4.132442 2.348799 2.555712 3.474846 2.817825 19 O 4.050505 3.646749 4.430231 3.865273 4.303475 20 O 3.238627 2.673428 2.898127 4.303741 3.864998 21 C 3.534985 3.540031 4.030821 4.633584 4.633285 22 H 4.532193 4.528163 4.908869 5.607067 5.606775 23 H 2.925641 3.604039 4.089761 4.817202 4.816915 11 12 13 14 15 11 H 0.000000 12 H 1.761766 0.000000 13 H 2.897496 2.296311 0.000000 14 H 2.303965 2.897141 1.761774 0.000000 15 C 2.708415 3.646127 4.093923 3.288878 0.000000 16 H 2.465542 3.804447 4.541248 3.500152 1.088709 17 C 3.288575 4.093982 3.645397 2.708335 1.510624 18 H 3.499905 4.541359 3.804302 2.465798 2.287088 19 O 4.038166 4.782506 5.309984 4.653421 1.432500 20 O 4.653318 5.310447 4.781876 4.038231 2.357523 21 C 4.987021 5.569523 5.568875 4.987079 2.346222 22 H 5.837527 6.577104 6.576487 5.837607 3.135854 23 H 5.373578 5.615316 5.614581 5.373619 2.949872 16 17 18 19 20 16 H 0.000000 17 C 2.287299 0.000000 18 H 2.678284 1.088788 0.000000 19 O 2.045013 2.357546 3.224398 0.000000 20 O 3.224622 1.432649 2.044969 2.320695 0.000000 21 C 3.192124 2.346281 3.191958 1.447324 1.447272 22 H 3.762683 3.135997 3.762493 2.066377 2.066342 23 H 3.915202 2.949867 3.915133 2.083602 2.083619 21 22 23 21 C 0.000000 22 H 1.097886 0.000000 23 H 1.098381 1.863591 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): 1.9840539 1.1067361 1.0142790 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 383.5904535771 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.618641326909E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-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=5.57D-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 -0.046631659 -0.014347941 -0.038191120 2 1 -0.000891013 -0.000679036 -0.000537709 3 6 -0.002901078 -0.003889989 0.003984015 4 1 0.004164771 0.001026160 0.000959067 5 6 -0.002905550 0.003886551 0.003968318 6 1 0.004161751 -0.001029985 0.000957715 7 6 -0.046559017 0.014310753 -0.038162609 8 1 -0.000883638 0.000677374 -0.000533679 9 6 -0.001207036 -0.000154575 -0.000322097 10 6 -0.001211910 0.000150817 -0.000321123 11 1 0.001665046 -0.000137919 -0.000120745 12 1 -0.001403618 0.000599460 0.001880283 13 1 -0.001405056 -0.000597194 0.001879732 14 1 0.001663646 0.000135833 -0.000119568 15 6 0.042241230 0.016799508 0.037252536 16 1 -0.002130675 -0.003042847 -0.001080277 17 6 0.042177317 -0.016749599 0.037227883 18 1 -0.002123713 0.003040240 -0.001076324 19 8 0.004010092 -0.002567605 -0.002719437 20 8 0.004017772 0.002568131 -0.002720207 21 6 0.005553105 0.000002046 -0.001823142 22 1 0.000476192 -0.000000064 -0.000301524 23 1 0.000123039 -0.000000116 -0.000079987 ------------------------------------------------------------------- Cartesian Forces: Max 0.046631659 RMS 0.014661913 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= -0.0010603915 Current lowest Hessian eigenvalue = 0.0005782308 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005584 at pt 67 Maximum DWI gradient std dev = 0.001685639 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06264 # 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 0.909202 1.321195 0.173367 2 1 0 0.861996 2.416786 0.180952 3 6 0 0.627533 0.674073 1.471047 4 1 0 0.295390 1.280372 2.304275 5 6 0 0.626942 -0.672718 1.471512 6 1 0 0.294382 -1.278179 2.305166 7 6 0 0.907872 -1.321021 0.174128 8 1 0 0.860299 -2.416649 0.182917 9 6 0 2.122262 0.770968 -0.578509 10 6 0 2.121729 -0.772320 -0.577774 11 1 0 2.097963 1.150395 -1.618545 12 1 0 3.066791 1.149658 -0.147225 13 1 0 3.065758 -1.151246 -0.145616 14 1 0 2.097692 -1.152723 -1.617449 15 6 0 -0.468060 0.760002 -0.858310 16 1 0 -0.368546 1.327289 -1.784860 17 6 0 -0.468098 -0.760666 -0.857527 18 1 0 -0.369116 -1.328562 -1.783851 19 8 0 -1.707992 1.159813 -0.254091 20 8 0 -1.708380 -1.159646 -0.253141 21 6 0 -2.355156 0.000396 0.319764 22 1 0 -3.400531 0.000434 -0.016149 23 1 0 -2.197547 0.000860 1.406865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096634 0.000000 3 C 1.477185 2.180909 0.000000 4 H 2.217927 2.474061 1.082675 0.000000 5 C 2.395942 3.356461 1.346792 2.148949 0.000000 6 H 3.417501 4.299679 2.148961 2.558552 1.082663 7 C 2.642217 3.738095 2.396037 3.417588 1.477303 8 H 3.738176 4.833435 3.356490 4.299679 2.180877 9 C 1.529569 2.207662 2.538559 3.450709 2.919382 10 C 2.533227 3.511836 2.919306 3.981867 2.538480 11 H 2.157145 2.523796 3.454653 4.319106 3.877640 12 H 2.188011 2.564066 2.965631 3.702377 3.448800 13 H 3.296278 4.206432 3.448236 4.426022 2.965116 14 H 3.277163 4.183609 3.877804 4.954610 3.454734 15 C 1.810013 2.365174 2.575580 3.294781 2.946148 16 H 2.338233 2.562353 3.466958 4.142950 3.949049 17 C 2.700712 3.597748 2.946377 3.840018 2.575125 18 H 3.533555 4.404965 3.949458 4.894985 3.466937 19 O 2.656778 2.893800 2.943929 3.251662 3.433335 20 O 3.631558 4.425622 3.433924 4.063146 2.943680 21 C 3.524483 4.025951 3.267373 3.549932 3.266882 22 H 4.511555 4.903748 4.346360 4.547796 4.345896 23 H 3.593980 4.086608 2.904894 2.942317 2.904415 6 7 8 9 10 6 H 0.000000 7 C 2.218001 0.000000 8 H 2.473927 1.096695 0.000000 9 C 3.981926 2.533303 3.511868 0.000000 10 C 3.450571 1.529667 2.207640 1.543288 0.000000 11 H 4.954431 3.276872 4.183406 1.107353 2.186459 12 H 4.426609 3.296734 4.206679 1.105236 2.184608 13 H 3.701753 2.188043 2.563831 2.184602 1.105231 14 H 4.319094 2.157254 2.523880 2.186455 1.107343 15 C 3.839672 2.699959 3.597194 2.605414 3.022205 16 H 4.894513 3.532765 4.404461 2.822925 3.473743 17 C 3.294210 1.808757 2.364199 3.022204 2.604919 18 H 4.142804 2.337613 2.561947 3.473880 2.822825 19 O 4.062401 3.630517 4.424723 3.863586 4.301706 20 O 3.251159 2.655819 2.892803 4.301971 3.863308 21 C 3.549173 3.523451 4.024920 4.631193 4.630893 22 H 4.547058 4.510520 4.902712 5.604571 5.604278 23 H 2.941529 3.593138 4.085684 4.816173 4.815885 11 12 13 14 15 11 H 0.000000 12 H 1.761651 0.000000 13 H 2.898914 2.300905 0.000000 14 H 2.303119 2.898564 1.761660 0.000000 15 C 2.704596 3.626658 4.080279 3.289057 0.000000 16 H 2.478431 3.809849 4.541443 3.501545 1.090969 17 C 3.288764 4.080356 3.625949 2.704527 1.520669 18 H 3.501291 4.541540 3.809674 2.478660 2.286595 19 O 4.043156 4.775990 5.304852 4.657231 1.436092 20 O 4.657130 5.305314 4.775356 4.043213 2.364248 21 C 4.990972 5.562049 5.561400 4.991025 2.350742 22 H 5.841534 6.569943 6.569324 5.841609 3.144132 23 H 5.378284 5.607868 5.607131 5.378318 2.949311 16 17 18 19 20 16 H 0.000000 17 C 2.286791 0.000000 18 H 2.655851 1.091045 0.000000 19 O 2.040936 2.364258 3.213217 0.000000 20 O 3.213435 1.436234 2.040890 2.319459 0.000000 21 C 3.183819 2.350791 3.183658 1.446506 1.446456 22 H 3.752575 3.144257 3.752396 2.065301 2.065267 23 H 3.910469 2.949303 3.910395 2.083653 2.083669 21 22 23 21 C 0.000000 22 H 1.098020 0.000000 23 H 1.098467 1.863368 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): 1.9893664 1.1109063 1.0173912 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 383.8964572785 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.710708855985E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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=7.09D-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 -0.045778863 -0.014062397 -0.036212038 2 1 -0.001064743 -0.000707413 -0.000674020 3 6 -0.002516021 -0.002882734 0.002727632 4 1 0.004229333 0.001014443 0.000836101 5 6 -0.002520440 0.002877092 0.002715055 6 1 0.004225996 -0.001018307 0.000835055 7 6 -0.045681728 0.014016288 -0.036165314 8 1 -0.001057105 0.000705202 -0.000669877 9 6 -0.002144119 -0.000209053 -0.000357988 10 6 -0.002146532 0.000205381 -0.000356672 11 1 0.001738046 -0.000089475 -0.000076169 12 1 -0.001579982 0.000608228 0.002061583 13 1 -0.001580727 -0.000605384 0.002060272 14 1 0.001736044 0.000087241 -0.000074836 15 6 0.040472482 0.014821503 0.036114851 16 1 -0.001620802 -0.002953855 -0.000660877 17 6 0.040391159 -0.014762980 0.036074590 18 1 -0.001614681 0.002951676 -0.000658588 19 8 0.004939796 -0.002601103 -0.002628100 20 8 0.004946468 0.002602947 -0.002630280 21 6 0.005963803 0.000002833 -0.001858828 22 1 0.000515985 0.000000087 -0.000318186 23 1 0.000146631 -0.000000220 -0.000083366 ------------------------------------------------------------------- Cartesian Forces: Max 0.045778863 RMS 0.014124291 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 = 0.000005273 at pt 29 Maximum DWI gradient std dev = 0.001487215 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32048 # 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 0.894219 1.316608 0.161706 2 1 0 0.857467 2.414022 0.178055 3 6 0 0.626766 0.673230 1.471755 4 1 0 0.312152 1.284411 2.307449 5 6 0 0.626174 -0.671877 1.472217 6 1 0 0.311129 -1.282233 2.308337 7 6 0 0.892925 -1.316452 0.162485 8 1 0 0.855800 -2.413895 0.180037 9 6 0 2.121390 0.770890 -0.578624 10 6 0 2.120857 -0.772244 -0.577889 11 1 0 2.104934 1.150159 -1.618770 12 1 0 3.060269 1.152058 -0.138735 13 1 0 3.059235 -1.153634 -0.137134 14 1 0 2.104654 -1.152496 -1.617668 15 6 0 -0.454981 0.764592 -0.846547 16 1 0 -0.373980 1.315991 -1.787021 17 6 0 -0.455049 -0.765236 -0.845780 18 1 0 -0.374528 -1.317271 -1.786005 19 8 0 -1.706648 1.159166 -0.254730 20 8 0 -1.707034 -1.158997 -0.253781 21 6 0 -2.353112 0.000397 0.319143 22 1 0 -3.398413 0.000434 -0.017439 23 1 0 -2.196914 0.000859 1.406532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098150 0.000000 3 C 1.483811 2.181110 0.000000 4 H 2.223523 2.471378 1.082085 0.000000 5 C 2.396531 3.354269 1.345108 2.150183 0.000000 6 H 3.420818 4.301033 2.150194 2.566644 1.082075 7 C 2.633061 3.730675 2.396636 3.420915 1.483924 8 H 3.730746 4.827917 3.354301 4.301035 2.181074 9 C 1.533573 2.206796 2.539192 3.444774 2.919451 10 C 2.532774 3.509971 2.919374 3.978243 2.539111 11 H 2.159544 2.526282 3.458871 4.318251 3.880817 12 H 2.192969 2.558368 2.957177 3.681506 3.441907 13 H 3.298287 4.204200 3.441346 4.412088 2.956667 14 H 3.275332 4.183318 3.880975 4.955616 3.458943 15 C 1.772467 2.343703 2.559892 3.287308 2.934111 16 H 2.325052 2.565863 3.469042 4.151681 3.946461 17 C 2.677616 3.588678 2.934361 3.838294 2.559466 18 H 3.512921 4.392936 3.946858 4.898637 3.468998 19 O 2.638696 2.887326 2.943078 3.264353 3.431781 20 O 3.614938 4.419232 3.432369 4.075200 2.942825 21 C 3.507472 4.019117 3.265102 3.564503 3.264610 22 H 4.493451 4.896543 4.344240 4.563113 4.343775 23 H 3.582721 4.081881 2.903361 2.958812 2.902881 6 7 8 9 10 6 H 0.000000 7 C 2.223587 0.000000 8 H 2.471232 1.098211 0.000000 9 C 3.978304 2.532857 3.510006 0.000000 10 C 3.444634 1.533666 2.206771 1.543134 0.000000 11 H 4.955445 3.275058 4.183124 1.107258 2.186166 12 H 4.412676 3.298736 4.204441 1.104665 2.185930 13 H 3.680890 2.192984 2.558120 2.185923 1.104661 14 H 4.318227 2.159656 2.526362 2.186163 1.107247 15 C 3.837931 2.676891 3.588148 2.590273 3.011476 16 H 4.898173 3.512175 4.392462 2.825638 3.470869 17 C 3.286757 1.771291 2.342798 3.011493 2.589808 18 H 4.151505 2.324446 2.565465 3.470993 2.825517 19 O 4.074453 3.613936 4.418362 3.861287 4.299368 20 O 3.263836 2.637776 2.886362 4.299631 3.861007 21 C 3.563736 3.506478 4.018118 4.628262 4.627962 22 H 4.562366 4.492455 4.895540 5.601496 5.601203 23 H 2.958016 3.581908 4.080979 4.814721 4.814432 11 12 13 14 15 11 H 0.000000 12 H 1.761582 0.000000 13 H 2.900586 2.305693 0.000000 14 H 2.302656 2.900244 1.761592 0.000000 15 C 2.701510 3.606676 4.066027 3.289618 0.000000 16 H 2.490145 3.812845 4.539618 3.502247 1.093203 17 C 3.289341 4.066127 3.605998 2.701455 1.529829 18 H 3.501987 4.539704 3.812647 2.490348 2.285434 19 O 4.048313 4.768334 5.298727 4.661266 1.439654 20 O 4.661170 5.299188 4.767699 4.048358 2.370487 21 C 4.995161 5.553438 5.552789 4.995205 2.354937 22 H 5.845764 6.561671 6.561053 5.845830 3.152007 23 H 5.383237 5.599204 5.598469 5.383261 2.948556 16 17 18 19 20 16 H 0.000000 17 C 2.285609 0.000000 18 H 2.633261 1.093274 0.000000 19 O 2.036790 2.370477 3.201887 0.000000 20 O 3.202097 1.439784 2.036746 2.318163 0.000000 21 C 3.175481 2.354970 3.175325 1.445680 1.445632 22 H 3.742901 3.152109 3.742733 2.064227 2.064195 23 H 3.905309 2.948543 3.905233 2.083705 2.083720 21 22 23 21 C 0.000000 22 H 1.098155 0.000000 23 H 1.098550 1.863141 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): 1.9950284 1.1153542 1.0206911 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 384.2352549946 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.798496891581E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=9.87D-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 -0.043739656 -0.013286802 -0.033458941 2 1 -0.001208448 -0.000699228 -0.000777870 3 6 -0.002094387 -0.002101687 0.001567277 4 1 0.004223068 0.000978398 0.000697599 5 6 -0.002097769 0.002093872 0.001558945 6 1 0.004219504 -0.000982154 0.000697040 7 6 -0.043618434 0.013231586 -0.033393827 8 1 -0.001200549 0.000696393 -0.000773571 9 6 -0.003062551 -0.000244782 -0.000332784 10 6 -0.003061413 0.000241126 -0.000330953 11 1 0.001766570 -0.000032830 -0.000020552 12 1 -0.001723339 0.000591262 0.002197875 13 1 -0.001723103 -0.000587814 0.002195622 14 1 0.001763913 0.000030511 -0.000019108 15 6 0.037645208 0.012687683 0.034063316 16 1 -0.001129934 -0.002799000 -0.000314950 17 6 0.037548110 -0.012621503 0.034007650 18 1 -0.001125056 0.002797624 -0.000314513 19 8 0.005803368 -0.002570288 -0.002485099 20 8 0.005808289 0.002573952 -0.002488935 21 6 0.006285866 0.000003728 -0.001857998 22 1 0.000549324 0.000000283 -0.000330478 23 1 0.000171419 -0.000000331 -0.000085746 ------------------------------------------------------------------- Cartesian Forces: Max 0.043739656 RMS 0.013258111 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 = 0.001401512 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57832 # 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 0.879028 1.312037 0.150274 2 1 0 0.852055 2.411155 0.174573 3 6 0 0.626100 0.672572 1.472121 4 1 0 0.330017 1.288565 2.310273 5 6 0 0.625508 -0.671222 1.472581 6 1 0 0.328980 -1.286402 2.311160 7 6 0 0.877782 -1.311902 0.151079 8 1 0 0.850422 -2.411041 0.176574 9 6 0 2.120129 0.770798 -0.578726 10 6 0 2.119597 -0.772153 -0.577990 11 1 0 2.112462 1.150162 -1.618761 12 1 0 3.052731 1.154517 -0.129115 13 1 0 3.051700 -1.156077 -0.127525 14 1 0 2.112170 -1.152508 -1.617653 15 6 0 -0.442098 0.768747 -0.834785 16 1 0 -0.377825 1.304591 -1.788020 17 6 0 -0.442202 -0.769366 -0.834041 18 1 0 -0.378356 -1.305874 -1.787005 19 8 0 -1.704982 1.158486 -0.255374 20 8 0 -1.705367 -1.158317 -0.254426 21 6 0 -2.350812 0.000398 0.318482 22 1 0 -3.396007 0.000436 -0.018870 23 1 0 -2.196124 0.000858 1.406166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099717 0.000000 3 C 1.490023 2.181136 0.000000 4 H 2.228802 2.468591 1.081485 0.000000 5 C 2.397099 3.352192 1.343794 2.151699 0.000000 6 H 3.424014 4.302387 2.151708 2.574968 1.081476 7 C 2.623939 3.723220 2.397214 3.424119 1.490127 8 H 3.723281 4.822196 3.352228 4.302392 2.181098 9 C 1.537762 2.205956 2.539241 3.437862 2.919105 10 C 2.532435 3.508057 2.919027 3.973816 2.539160 11 H 2.162648 2.528790 3.462790 4.316662 3.883924 12 H 2.197238 2.552321 2.946993 3.658107 3.433681 13 H 3.299888 4.201767 3.433127 4.396213 2.946495 14 H 3.274169 4.183259 3.884073 4.956158 3.462852 15 C 1.735188 2.321882 2.544035 3.279903 2.921854 16 H 2.310134 2.566878 3.469271 4.159003 3.942338 17 C 2.654574 3.578842 2.922129 3.836419 2.543647 18 H 3.491063 4.379269 3.942726 4.901081 3.469211 19 O 2.620160 2.879665 2.941818 3.277298 3.429991 20 O 3.597990 4.411981 3.430577 4.087505 2.941563 21 C 3.490066 4.011335 3.262623 3.579588 3.262130 22 H 4.474911 4.888252 4.341908 4.579022 4.341443 23 H 3.571136 4.076486 2.901809 2.976069 2.901328 6 7 8 9 10 6 H 0.000000 7 C 2.228852 0.000000 8 H 2.468435 1.099775 0.000000 9 C 3.973881 2.532524 3.508095 0.000000 10 C 3.437725 1.537848 2.205930 1.542951 0.000000 11 H 4.956000 3.273916 4.183078 1.107090 2.185988 12 H 4.396800 3.300323 4.202001 1.104146 2.187301 13 H 3.657510 2.197230 2.552065 2.187294 1.104143 14 H 4.316626 2.162760 2.528866 2.185986 1.107078 15 C 3.836036 2.653886 3.578339 2.574990 3.000432 16 H 4.900622 3.490371 4.378829 2.826146 3.466144 17 C 3.279380 1.734118 2.321060 3.000471 2.574565 18 H 4.158805 2.309565 2.566503 3.466256 2.826012 19 O 4.086756 3.597039 4.411144 3.858281 4.296377 20 O 3.276767 2.619291 2.878740 4.296635 3.858001 21 C 3.578813 3.489122 4.010371 4.624696 4.624398 22 H 4.578266 4.473967 4.887288 5.597736 5.597445 23 H 2.975264 3.570361 4.075609 4.812758 4.812470 11 12 13 14 15 11 H 0.000000 12 H 1.761582 0.000000 13 H 2.902531 2.310594 0.000000 14 H 2.302670 2.902200 1.761593 0.000000 15 C 2.699235 3.586170 4.051146 3.290651 0.000000 16 H 2.500806 3.813555 4.535832 3.502347 1.095407 17 C 3.290392 4.051272 3.585535 2.699196 1.538113 18 H 3.502084 4.535910 3.813344 2.500984 2.283602 19 O 4.053613 4.759390 5.291462 4.665527 1.443084 20 O 4.665437 5.291919 4.758760 4.053642 2.376183 21 C 4.999568 5.543519 5.542878 4.999602 2.358724 22 H 5.850192 6.552120 6.551507 5.850247 3.159367 23 H 5.388413 5.589140 5.588413 5.388425 2.947562 16 17 18 19 20 16 H 0.000000 17 C 2.283751 0.000000 18 H 2.610465 1.095472 0.000000 19 O 2.032658 2.376149 3.190439 0.000000 20 O 3.190642 1.443199 2.032617 2.316803 0.000000 21 C 3.167167 2.358737 3.167019 1.444844 1.444799 22 H 3.733648 3.159440 3.733492 2.063148 2.063118 23 H 3.899840 2.947543 3.899765 2.083755 2.083768 21 22 23 21 C 0.000000 22 H 1.098289 0.000000 23 H 1.098628 1.862914 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): 2.0010018 1.1201041 1.0241988 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 384.6076201195 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.879982942799E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 -0.040475069 -0.011998125 -0.029918383 2 1 -0.001312499 -0.000651357 -0.000841854 3 6 -0.001629424 -0.001497300 0.000538381 4 1 0.004142448 0.000917491 0.000551335 5 6 -0.001630766 0.001487350 0.000535310 6 1 0.004138791 -0.000920987 0.000551481 7 6 -0.040332718 0.011934581 -0.029836648 8 1 -0.001304349 0.000647907 -0.000837369 9 6 -0.003919447 -0.000258430 -0.000237064 10 6 -0.003913703 0.000254679 -0.000234523 11 1 0.001746484 0.000028609 0.000044533 12 1 -0.001824149 0.000547187 0.002279778 13 1 -0.001822634 -0.000543138 0.002276434 14 1 0.001743163 -0.000030940 0.000046015 15 6 0.033749623 0.010415104 0.031049961 16 1 -0.000686853 -0.002587843 -0.000057043 17 6 0.033640507 -0.010343232 0.030980807 18 1 -0.000683425 0.002587560 -0.000058443 19 8 0.006547240 -0.002466899 -0.002292092 20 8 0.006549818 0.002472915 -0.002297887 21 6 0.006505180 0.000004793 -0.001818537 22 1 0.000574529 0.000000518 -0.000337270 23 1 0.000197252 -0.000000444 -0.000086923 ------------------------------------------------------------------- Cartesian Forces: Max 0.040475069 RMS 0.012052408 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 = 0.001440248 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.83615 # 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 0.863651 1.307562 0.139107 2 1 0 0.845639 2.408276 0.170496 3 6 0 0.625556 0.672054 1.472146 4 1 0 0.349348 1.292859 2.312747 5 6 0 0.624964 -0.670708 1.472605 6 1 0 0.348293 -1.290711 2.313636 7 6 0 0.862465 -1.307454 0.139948 8 1 0 0.844046 -2.408181 0.172519 9 6 0 2.118397 0.770694 -0.578785 10 6 0 2.117868 -0.772051 -0.578048 11 1 0 2.120632 1.150466 -1.618432 12 1 0 3.043992 1.156983 -0.118143 13 1 0 3.042971 -1.158523 -0.116573 14 1 0 2.120322 -1.152823 -1.617316 15 6 0 -0.429508 0.772445 -0.823085 16 1 0 -0.380156 1.293002 -1.788105 17 6 0 -0.429658 -0.773034 -0.822370 18 1 0 -0.380674 -1.294283 -1.787100 19 8 0 -1.702926 1.157773 -0.256025 20 8 0 -1.703312 -1.157601 -0.255079 21 6 0 -2.348185 0.000401 0.317771 22 1 0 -3.393228 0.000439 -0.020481 23 1 0 -2.195116 0.000855 1.405756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101309 0.000000 3 C 1.495845 2.181100 0.000000 4 H 2.233704 2.465705 1.080879 0.000000 5 C 2.397653 3.350273 1.342762 2.153462 0.000000 6 H 3.427126 4.303825 2.153469 2.583570 1.080872 7 C 2.615016 3.715894 2.397775 3.427239 1.495937 8 H 3.715945 4.816458 3.350315 4.303835 2.181062 9 C 1.542071 2.205224 2.538626 3.429744 2.918250 10 C 2.532225 3.506190 2.918172 3.968401 2.538545 11 H 2.166477 2.531395 3.466381 4.314150 3.886928 12 H 2.200622 2.545938 2.934792 3.631637 3.423833 13 H 3.300967 4.199135 3.423292 4.377952 2.934315 14 H 3.273796 4.183602 3.887066 4.956118 3.466431 15 C 1.698359 2.299815 2.528107 3.272749 2.909433 16 H 2.293777 2.565644 3.467891 4.165233 3.936833 17 C 2.631723 3.568320 2.909736 3.834544 2.527768 18 H 3.468172 4.364055 3.937215 4.902548 3.467828 19 O 2.601131 2.870691 2.940124 3.290694 3.427912 20 O 3.580741 4.403833 3.428494 4.100231 2.939868 21 C 3.472244 4.002507 3.259883 3.595422 3.259393 22 H 4.455901 4.878744 4.339312 4.595779 4.338850 23 H 3.559204 4.070348 2.900191 2.994362 2.899710 6 7 8 9 10 6 H 0.000000 7 C 2.233735 0.000000 8 H 2.465541 1.101363 0.000000 9 C 3.968471 2.532320 3.506234 0.000000 10 C 3.429613 1.542146 2.205198 1.542745 0.000000 11 H 4.955975 3.273569 4.183437 1.106841 2.185973 12 H 4.378533 3.301382 4.199362 1.103692 2.188696 13 H 3.631071 2.200589 2.545681 2.188688 1.103692 14 H 4.314103 2.166586 2.531465 2.185971 1.106830 15 C 3.834138 2.631085 3.567850 2.559591 2.989087 16 H 4.902091 3.467545 4.363654 2.824540 3.459596 17 C 3.272268 1.697422 2.299094 2.989150 2.559216 18 H 4.165026 2.293269 2.565310 3.459698 2.824402 19 O 4.099480 3.579856 4.403038 3.854415 4.292597 20 O 3.290152 2.600329 2.869812 4.292850 3.854137 21 C 3.594641 3.471365 4.001587 4.620337 4.620043 22 H 4.595014 4.455025 4.877827 5.593122 5.592836 23 H 2.993546 3.558474 4.069500 4.810140 4.809854 11 12 13 14 15 11 H 0.000000 12 H 1.761676 0.000000 13 H 2.904775 2.315507 0.000000 14 H 2.303290 2.904461 1.761688 0.000000 15 C 2.697905 3.565111 4.035581 3.292278 0.000000 16 H 2.510586 3.812094 4.530098 3.501945 1.097579 17 C 3.292043 4.035734 3.564534 2.697884 1.545480 18 H 3.501682 4.530172 3.811881 2.510740 2.281025 19 O 4.059040 4.748920 5.282823 4.670032 1.446246 20 O 4.669951 5.283270 4.748303 4.059050 2.381236 21 C 5.004183 5.532022 5.531394 5.004202 2.361974 22 H 5.854798 6.541019 6.540420 5.854838 3.166039 23 H 5.393792 5.577378 5.576665 5.393788 2.946261 16 17 18 19 20 16 H 0.000000 17 C 2.281140 0.000000 18 H 2.587285 1.097635 0.000000 19 O 2.028615 2.381171 3.178855 0.000000 20 O 3.179051 1.446342 2.028581 2.315374 0.000000 21 C 3.158903 2.361962 3.158763 1.443991 1.443948 22 H 3.724758 3.166076 3.724612 2.062043 2.062017 23 H 3.894159 2.946234 3.894087 2.083801 2.083811 21 22 23 21 C 0.000000 22 H 1.098422 0.000000 23 H 1.098701 1.862693 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): 2.0072436 1.1252007 1.0279489 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 385.0153917232 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.953048687502E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-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=5.93D-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 -0.035925167 -0.010171820 -0.025561129 2 1 -0.001366686 -0.000561486 -0.000858842 3 6 -0.001106432 -0.001024467 -0.000326467 4 1 0.003977571 0.000828414 0.000404451 5 6 -0.001104730 0.001012398 -0.000323416 6 1 0.003974016 -0.000831479 0.000405491 7 6 -0.035768397 0.010102284 -0.025467268 8 1 -0.001358366 0.000557527 -0.000854195 9 6 -0.004667210 -0.000244931 -0.000056980 10 6 -0.004655953 0.000240955 -0.000053567 11 1 0.001671464 0.000091145 0.000117527 12 1 -0.001869375 0.000473559 0.002294268 13 1 -0.001866319 -0.000468953 0.002289749 14 1 0.001667552 -0.000093395 0.000118951 15 6 0.028759603 0.008009497 0.027000619 16 1 -0.000313408 -0.002324032 0.000104867 17 6 0.028645499 -0.007935473 0.026922476 18 1 -0.000311444 0.002325045 0.000101859 19 8 0.007104717 -0.002276835 -0.002046906 20 8 0.007104550 0.002285764 -0.002054957 21 6 0.006595724 0.000006046 -0.001733739 22 1 0.000588725 0.000000786 -0.000336344 23 1 0.000224065 -0.000000549 -0.000086449 ------------------------------------------------------------------- Cartesian Forces: Max 0.035925167 RMS 0.010491501 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 = 0.000006138 at pt 19 Maximum DWI gradient std dev = 0.001655649 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09397 # 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 0.848100 1.303310 0.128278 2 1 0 0.837999 2.405520 0.165784 3 6 0 0.625186 0.671645 1.471811 4 1 0 0.370751 1.297324 2.314890 5 6 0 0.624595 -0.670306 1.472273 6 1 0 0.369677 -1.295191 2.315788 7 6 0 0.846989 -1.303235 0.129165 8 1 0 0.836453 -2.405447 0.167833 9 6 0 2.116054 0.770587 -0.578744 10 6 0 2.115532 -0.771945 -0.578005 11 1 0 2.129592 1.151171 -1.617642 12 1 0 3.033748 1.159375 -0.105444 13 1 0 3.032749 -1.160887 -0.103902 14 1 0 2.129259 -1.153541 -1.616518 15 6 0 -0.417374 0.775621 -0.811555 16 1 0 -0.381034 1.281065 -1.787557 17 6 0 -0.417576 -0.776175 -0.810878 18 1 0 -0.381545 -1.282337 -1.786571 19 8 0 -1.700371 1.157025 -0.256690 20 8 0 -1.700757 -1.156849 -0.255748 21 6 0 -2.345107 0.000404 0.316991 22 1 0 -3.389941 0.000444 -0.022329 23 1 0 -2.193783 0.000852 1.405287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102894 0.000000 3 C 1.501256 2.181127 0.000000 4 H 2.238117 2.462738 1.080275 0.000000 5 C 2.398215 3.348606 1.341952 2.155460 0.000000 6 H 3.430204 4.305474 2.155465 2.592515 1.080270 7 C 2.606546 3.708947 2.398343 3.430321 1.501332 8 H 3.708987 4.810968 3.348655 4.305490 2.181092 9 C 1.546409 2.204712 2.537174 3.420037 2.916726 10 C 2.532174 3.504511 2.916647 3.961688 2.537097 11 H 2.171083 2.534208 3.469567 4.310416 3.889777 12 H 2.202816 2.539243 2.920066 3.601194 3.411882 13 H 3.301343 4.196298 3.411364 4.356556 2.919623 14 H 3.274416 4.184599 3.889899 4.955306 3.469605 15 C 1.662278 2.277658 2.512270 3.266187 2.896942 16 H 2.276333 2.562417 3.465162 4.170794 3.930093 17 C 2.609255 3.557179 2.897276 3.832921 2.511993 18 H 3.444451 4.347329 3.930471 4.903323 3.465107 19 O 2.581532 2.860166 2.937946 3.304884 3.425481 20 O 3.563219 4.394707 3.426056 4.113671 2.937693 21 C 3.453947 3.992445 3.256811 3.612407 3.256326 22 H 4.436343 4.867777 4.336382 4.613816 4.335925 23 H 3.546858 4.063311 2.898444 3.014142 2.897964 6 7 8 9 10 6 H 0.000000 7 C 2.238127 0.000000 8 H 2.462571 1.102941 0.000000 9 C 3.961765 2.532271 3.504561 0.000000 10 C 3.419917 1.546467 2.204688 1.542532 0.000000 11 H 4.955185 3.274219 4.184455 1.106497 2.186188 12 H 4.357124 3.301727 4.196516 1.103328 2.190076 13 H 3.600679 2.202755 2.538993 2.190067 1.103330 14 H 4.310362 2.171182 2.534270 2.186188 1.106487 15 C 3.832491 2.608680 3.556751 2.544107 2.977435 16 H 4.902867 3.443904 4.346976 2.820862 3.451189 17 C 3.265760 1.661505 2.277058 2.977523 2.543794 18 H 4.170593 2.275912 2.562146 3.451281 2.820731 19 O 4.112919 3.562416 4.393962 3.849435 4.287807 20 O 3.304335 2.580813 2.859345 4.288051 3.849164 21 C 3.611621 3.453148 3.991578 4.614919 4.614634 22 H 4.613046 4.435551 4.866918 5.587369 5.587092 23 H 3.013315 3.546185 4.062499 4.806617 4.806335 11 12 13 14 15 11 H 0.000000 12 H 1.761905 0.000000 13 H 2.907355 2.320262 0.000000 14 H 2.304712 2.907065 1.761918 0.000000 15 C 2.697748 3.543459 4.019226 3.294688 0.000000 16 H 2.519719 3.808550 4.522360 3.501161 1.099716 17 C 3.294480 4.019407 3.542960 2.697745 1.551796 18 H 3.500900 4.522430 3.808349 2.519849 2.277527 19 O 4.064584 4.736536 5.272427 4.674817 1.448940 20 O 4.674750 5.272857 4.735942 4.064570 2.385463 21 C 5.008992 5.518492 5.517888 5.008992 2.364474 22 H 5.859560 6.527926 6.527350 5.859581 3.171740 23 H 5.399343 5.563413 5.562726 5.399317 2.944535 16 17 18 19 20 16 H 0.000000 17 C 2.277603 0.000000 18 H 2.563402 1.099761 0.000000 19 O 2.024745 2.385362 3.167069 0.000000 20 O 3.167260 1.449012 2.024720 2.313874 0.000000 21 C 3.150683 2.364432 3.150552 1.443110 1.443070 22 H 3.716120 3.171735 3.715983 2.060885 2.060863 23 H 3.888350 2.944498 3.888282 2.083833 2.083838 21 22 23 21 C 0.000000 22 H 1.098552 0.000000 23 H 1.098766 1.862494 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): 2.0136937 1.1307235 1.0320005 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 385.4620416821 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.101548946168 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=5.66D-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=4.34D-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 -0.030045862 -0.007800018 -0.020380525 2 1 -0.001358550 -0.000428995 -0.000820549 3 6 -0.000502450 -0.000645961 -0.000986977 4 1 0.003709476 0.000704035 0.000263961 5 6 -0.000496768 0.000631810 -0.000977363 6 1 0.003706309 -0.000706512 0.000266043 7 6 -0.029886594 0.007729078 -0.020282783 8 1 -0.001350265 0.000424795 -0.000815866 9 6 -0.005242839 -0.000196244 0.000228857 10 6 -0.005225554 0.000191955 0.000233181 11 1 0.001531474 0.000149863 0.000196535 12 1 -0.001839773 0.000366597 0.002221336 13 1 -0.001835006 -0.000361572 0.002215692 14 1 0.001527163 -0.000151919 0.000197770 15 6 0.022680637 0.005496609 0.021841313 16 1 -0.000027618 -0.002003964 0.000167401 17 6 0.022572983 -0.005426158 0.021762301 18 1 -0.000026873 0.002006281 0.000163308 19 8 0.007381537 -0.001977158 -0.001743104 20 8 0.007378569 0.001989559 -0.001753703 21 6 0.006511311 0.000007472 -0.001589785 22 1 0.000586951 0.000001068 -0.000323609 23 1 0.000251741 -0.000000621 -0.000083433 ------------------------------------------------------------------- Cartesian Forces: Max 0.030045862 RMS 0.008570159 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 = 0.002175162 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 3.35176 # 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 0.832397 1.299514 0.117943 2 1 0 0.828721 2.403113 0.160359 3 6 0 0.625114 0.671331 1.471066 4 1 0 0.395290 1.301976 2.316760 5 6 0 0.624528 -0.670001 1.471536 6 1 0 0.394197 -1.299858 2.317675 7 6 0 0.831378 -1.299480 0.118886 8 1 0 0.827232 -2.403069 0.162440 9 6 0 2.112835 0.770492 -0.578481 10 6 0 2.112325 -0.771853 -0.577739 11 1 0 2.139593 1.152451 -1.616123 12 1 0 3.021496 1.161515 -0.090357 13 1 0 3.020535 -1.162990 -0.088859 14 1 0 2.139230 -1.154834 -1.614991 15 6 0 -0.405995 0.778127 -0.800445 16 1 0 -0.380490 1.268542 -1.786763 17 6 0 -0.406256 -0.778643 -0.799812 18 1 0 -0.380999 -1.269793 -1.785806 19 8 0 -1.697124 1.156249 -0.257376 20 8 0 -1.697512 -1.156067 -0.256438 21 6 0 -2.341359 0.000409 0.316121 22 1 0 -3.385903 0.000453 -0.024500 23 1 0 -2.191907 0.000848 1.404733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104419 0.000000 3 C 1.506161 2.181393 0.000000 4 H 2.241844 2.459762 1.079690 0.000000 5 C 2.398836 3.347373 1.341333 2.157695 0.000000 6 H 3.433305 4.307531 2.157698 2.601835 1.079688 7 C 2.598995 3.702826 2.398965 3.433424 1.506218 8 H 3.702854 4.806183 3.347431 4.307555 2.181363 9 C 1.550610 2.204604 2.534519 3.408057 2.914214 10 C 2.532341 3.503261 2.914135 3.953113 2.534451 11 H 2.176550 2.537405 3.472154 4.304941 3.892350 12 H 2.203313 2.532328 2.901891 3.565235 3.396971 13 H 3.300703 4.193238 3.396490 4.330701 2.901502 14 H 3.276384 4.186679 3.892450 4.953373 3.472179 15 C 1.627543 2.255714 2.496868 3.260896 2.884605 16 H 2.258309 2.557484 3.461408 4.176345 3.922311 17 C 2.587522 3.545513 2.884967 3.832033 2.496666 18 H 3.420223 4.329112 3.922683 4.903842 3.461374 19 O 2.561224 2.847642 2.935208 3.320483 3.422630 20 O 3.545488 4.384443 3.423193 4.128335 2.934966 21 C 3.435066 3.980786 3.253306 3.631237 3.252832 22 H 4.416096 4.854895 4.333019 4.633884 4.332573 23 H 3.533947 4.055064 2.896473 3.036169 2.895999 6 7 8 9 10 6 H 0.000000 7 C 2.241830 0.000000 8 H 2.459600 1.104456 0.000000 9 C 3.953200 2.532437 3.503317 0.000000 10 C 3.407958 1.550646 2.204585 1.542346 0.000000 11 H 4.953281 3.276225 4.186562 1.106033 2.186763 12 H 4.331245 3.301045 4.193443 1.103100 2.191357 13 H 3.564799 2.203224 2.532099 2.191348 1.103103 14 H 4.304885 2.176632 2.537457 2.186763 1.106024 15 C 3.831579 2.587027 3.545138 2.528602 2.965463 16 H 4.903390 3.419774 4.328824 2.815079 3.440796 17 C 3.260540 1.626965 2.255257 2.965573 2.528362 18 H 4.176169 2.258006 2.557303 3.440873 2.814966 19 O 4.127587 3.544785 4.383762 3.842877 4.281602 20 O 3.319937 2.560609 2.846894 4.281832 3.842618 21 C 3.630451 3.434366 3.979987 4.607948 4.607676 22 H 4.633114 4.415409 4.854109 5.579962 5.579699 23 H 3.035330 3.533342 4.054295 4.801697 4.801425 11 12 13 14 15 11 H 0.000000 12 H 1.762327 0.000000 13 H 2.910303 2.324506 0.000000 14 H 2.307285 2.910047 1.762340 0.000000 15 C 2.699160 3.521208 4.001924 3.298179 0.000000 16 H 2.528520 3.802993 4.512449 3.500177 1.101808 17 C 3.298004 4.002127 3.520806 2.699172 1.556770 18 H 3.499920 4.512513 3.802824 2.528625 2.272782 19 O 4.070210 4.721578 5.259618 4.679940 1.450833 20 O 4.679890 5.260020 4.721027 4.070166 2.388528 21 C 5.013951 5.502146 5.501583 5.013926 2.365840 22 H 5.864424 6.512078 6.511542 5.864421 3.175959 23 H 5.404966 5.546352 5.545709 5.404912 2.942186 16 17 18 19 20 16 H 0.000000 17 C 2.272818 0.000000 18 H 2.538335 1.101839 0.000000 19 O 2.021178 2.388386 3.154991 0.000000 20 O 3.155181 1.450878 2.021164 2.312317 0.000000 21 C 3.142498 2.365767 3.142375 1.442188 1.442151 22 H 3.707577 3.175909 3.707448 2.059628 2.059611 23 H 3.882516 2.942138 3.882455 2.083835 2.083836 21 22 23 21 C 0.000000 22 H 1.098679 0.000000 23 H 1.098823 1.862347 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): 2.0202343 1.1368135 1.0364550 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 385.9530856766 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.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) = -0.106516131795 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=4.69D-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 -0.022895788 -0.004939569 -0.014470915 2 1 -0.001270948 -0.000258125 -0.000716133 3 6 0.000213282 -0.000333024 -0.001381808 4 1 0.003304683 0.000531839 0.000136768 5 6 0.000223641 0.000316961 -0.001366014 6 1 0.003302326 -0.000533630 0.000139890 7 6 -0.022752216 0.004874718 -0.014381933 8 1 -0.001263125 0.000254164 -0.000711708 9 6 -0.005545808 -0.000100763 0.000651356 10 6 -0.005522826 0.000096241 0.000656317 11 1 0.001310409 0.000196370 0.000278330 12 1 -0.001705618 0.000222066 0.002028145 13 1 -0.001699222 -0.000216937 0.002021707 14 1 0.001306085 -0.000198088 0.000279201 15 6 0.015657492 0.002979344 0.015561787 16 1 0.000153161 -0.001614768 0.000132879 17 6 0.015572593 -0.002920847 0.015494318 18 1 0.000153237 0.001618062 0.000128593 19 8 0.007227374 -0.001532095 -0.001369461 20 8 0.007222120 0.001548465 -0.001382786 21 6 0.006169232 0.000008914 -0.001360998 22 1 0.000560321 0.000001320 -0.000291320 23 1 0.000279595 -0.000000618 -0.000076215 ------------------------------------------------------------------- Cartesian Forces: Max 0.022895788 RMS 0.006327979 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 = 0.000006689 at pt 19 Maximum DWI gradient std dev = 0.003329915 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.60942 # 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 0.816629 1.296678 0.108480 2 1 0 0.817014 2.401518 0.154145 3 6 0 0.625682 0.671116 1.469814 4 1 0 0.424889 1.306705 2.318537 5 6 0 0.625107 -0.669800 1.470299 6 1 0 0.423779 -1.304599 2.319486 7 6 0 0.815716 -1.296693 0.109489 8 1 0 0.815597 -2.401510 0.156267 9 6 0 2.108204 0.770460 -0.577676 10 6 0 2.107716 -0.771825 -0.576930 11 1 0 2.150980 1.154629 -1.613297 12 1 0 3.006430 1.162949 -0.071744 13 1 0 3.005534 -1.164374 -0.070312 14 1 0 2.150576 -1.157026 -1.612157 15 6 0 -0.396032 0.779669 -0.790438 16 1 0 -0.378547 1.255203 -1.786410 17 6 0 -0.396349 -0.780145 -0.789852 18 1 0 -0.379056 -1.256421 -1.785490 19 8 0 -1.692843 1.155498 -0.258081 20 8 0 -1.693235 -1.155304 -0.257153 21 6 0 -2.336517 0.000416 0.315140 22 1 0 -3.380665 0.000467 -0.027077 23 1 0 -2.188984 0.000842 1.404060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105783 0.000000 3 C 1.510304 2.182174 0.000000 4 H 2.244530 2.457025 1.079176 0.000000 5 C 2.399639 3.346952 1.340917 2.160131 0.000000 6 H 3.436498 4.310294 2.160129 2.611304 1.079176 7 C 2.593371 3.698480 2.399764 3.436614 1.510340 8 H 3.698497 4.803029 3.347015 4.310328 2.182152 9 C 1.554311 2.205240 2.529814 3.392515 2.910005 10 C 2.532863 3.502925 2.909925 3.941564 2.529760 11 H 2.182931 2.541269 3.473599 4.296724 3.894277 12 H 2.201271 2.525594 2.878587 3.521146 3.377509 13 H 3.298492 4.189939 3.377086 4.297972 2.878284 14 H 3.280346 4.190638 3.894349 4.949578 3.473612 15 C 1.595587 2.234750 2.482825 3.258436 2.873085 16 H 2.240708 2.551305 3.457257 4.183151 3.913964 17 C 2.567393 3.533604 2.873465 3.832944 2.482707 18 H 3.396336 4.309673 3.914320 4.904995 3.457257 19 O 2.540029 2.832292 2.931861 3.338655 3.419343 20 O 3.527792 4.372813 3.419884 4.145132 2.931640 21 C 3.415454 3.966858 3.249267 3.653129 3.248815 22 H 4.394976 4.839256 4.329119 4.657296 4.328696 23 H 3.520146 4.044942 2.894122 3.061679 2.893659 6 7 8 9 10 6 H 0.000000 7 C 2.244496 0.000000 8 H 2.456879 1.105808 0.000000 9 C 3.941663 2.532951 3.502984 0.000000 10 C 3.392451 1.554324 2.205227 1.542284 0.000000 11 H 4.949526 3.280229 4.190553 1.105408 2.187956 12 H 4.298472 3.298774 4.190120 1.103098 2.192316 13 H 3.520832 2.201168 2.525404 2.192305 1.103102 14 H 4.296676 2.182985 2.541305 2.187955 1.105401 15 C 3.832478 2.566998 3.533299 2.513275 2.953214 16 H 4.904559 3.396008 4.309470 2.807125 3.428292 17 C 3.258166 1.595224 2.234453 2.953334 2.513115 18 H 4.183024 2.240546 2.551244 3.428341 2.807042 19 O 4.144396 3.527211 4.372215 3.833844 4.273229 20 O 3.338129 2.539537 2.831639 4.273434 3.833607 21 C 3.652356 3.414872 3.966146 4.598438 4.598190 22 H 4.656539 4.394415 4.838567 5.569896 5.569659 23 H 3.060836 3.519621 4.044230 4.794311 4.794056 11 12 13 14 15 11 H 0.000000 12 H 1.763023 0.000000 13 H 2.913562 2.327324 0.000000 14 H 2.311656 2.913356 1.763035 0.000000 15 C 2.702770 3.498596 3.983533 3.303214 0.000000 16 H 2.537438 3.795611 4.500151 3.499383 1.103811 17 C 3.303074 3.983742 3.498311 2.702786 1.559814 18 H 3.499127 4.500199 3.795491 2.537511 2.266292 19 O 4.075732 4.702972 5.243264 4.685420 1.451334 20 O 4.685393 5.243618 4.702491 4.075650 2.389822 21 C 5.018835 5.481628 5.481133 5.018779 2.365379 22 H 5.869181 6.492176 6.491707 5.869148 3.177721 23 H 5.410264 5.524565 5.523995 5.410176 2.938889 16 17 18 19 20 16 H 0.000000 17 C 2.266293 0.000000 18 H 2.511624 1.103826 0.000000 19 O 2.018193 2.389642 3.142669 0.000000 20 O 3.142861 1.451353 2.018194 2.310803 0.000000 21 C 3.134429 2.365276 3.134316 1.441218 1.441187 22 H 3.698963 3.177628 3.698843 2.058203 2.058194 23 H 3.876880 2.938831 3.876826 2.083770 2.083763 21 22 23 21 C 0.000000 22 H 1.098799 0.000000 23 H 1.098869 1.862325 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): 2.0265284 1.1437073 1.0414743 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 386.4935969430 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= 0.000464 0.000000 0.000355 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) = -0.110046670373 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=9.31D-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=2.85D-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=5.11D-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 -0.014884626 -0.001854781 -0.008238076 2 1 -0.001079754 -0.000068255 -0.000532869 3 6 0.001062166 -0.000069366 -0.001408432 4 1 0.002707583 0.000294586 0.000026996 5 6 0.001077271 0.000052021 -0.001388595 6 1 0.002706647 -0.000295762 0.000030795 7 6 -0.014779324 0.001806044 -0.008173309 8 1 -0.001073173 0.000065210 -0.000529257 9 6 -0.005386242 0.000051519 0.001237940 10 6 -0.005359808 -0.000055725 0.001242568 11 1 0.000984893 0.000212787 0.000354526 12 1 -0.001422693 0.000042803 0.001661568 13 1 -0.001415333 -0.000038228 0.001655254 14 1 0.000981268 -0.000213991 0.000354804 15 6 0.008264761 0.000768321 0.008424798 16 1 0.000209771 -0.001134257 0.000017603 17 6 0.008220466 -0.000731830 0.008384003 18 1 0.000210056 0.001137564 0.000014448 19 8 0.006382104 -0.000897505 -0.000914992 20 8 0.006376012 0.000917989 -0.000930831 21 6 0.005421259 0.000009889 -0.001003130 22 1 0.000492319 0.000001439 -0.000224156 23 1 0.000304377 -0.000000472 -0.000061657 ------------------------------------------------------------------- Cartesian Forces: Max 0.014884626 RMS 0.003945975 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 = 0.000005907 at pt 28 Maximum DWI gradient std dev = 0.006055367 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 = 0.25719 NET REACTION COORDINATE UP TO THIS POINT = 3.86660 # 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 0.801275 1.295958 0.100904 2 1 0 0.801645 2.401743 0.147488 3 6 0 0.627917 0.671040 1.467974 4 1 0 0.462253 1.310726 2.320783 5 6 0 0.627366 -0.669748 1.468487 6 1 0 0.461145 -1.308633 2.321789 7 6 0 0.800475 -1.296025 0.101983 8 1 0 0.800319 -2.401777 0.149658 9 6 0 2.101173 0.770635 -0.575386 10 6 0 2.100721 -0.772005 -0.574636 11 1 0 2.163599 1.158153 -1.607888 12 1 0 2.987914 1.162469 -0.048336 13 1 0 2.987123 -1.163828 -0.046999 14 1 0 2.163149 -1.160563 -1.606742 15 6 0 -0.389056 0.779819 -0.783703 16 1 0 -0.375559 1.241727 -1.788010 17 6 0 -0.389404 -0.780262 -0.783151 18 1 0 -0.376053 -1.242905 -1.787123 19 8 0 -1.687103 1.155014 -0.258753 20 8 0 -1.687500 -1.154797 -0.257842 21 6 0 -2.329864 0.000430 0.314130 22 1 0 -3.373568 0.000489 -0.029761 23 1 0 -2.183742 0.000837 1.403273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106766 0.000000 3 C 1.513095 2.183849 0.000000 4 H 2.245666 2.455344 1.078853 0.000000 5 C 2.400943 3.348055 1.340788 2.162394 0.000000 6 H 3.439755 4.313979 2.162387 2.619359 1.078855 7 C 2.591984 3.698049 2.401053 3.439857 1.513117 8 H 3.698056 4.803521 3.348116 4.314017 2.183837 9 C 1.556620 2.207223 2.521056 3.371283 2.902452 10 C 2.534045 3.504531 2.902376 3.925021 2.521028 11 H 2.189723 2.546131 3.472251 4.283960 3.894267 12 H 2.195787 2.520698 2.847856 3.466073 3.351113 13 H 3.293987 4.186578 3.350781 4.254970 2.847677 14 H 3.287134 4.197743 3.894301 4.942243 3.472255 15 C 1.570292 2.217098 2.473078 3.262578 2.864736 16 H 2.226180 2.545114 3.454574 4.193909 3.906964 17 C 2.551463 3.522761 2.865097 3.838222 2.473036 18 H 3.375882 4.291055 3.907275 4.909040 3.454614 19 O 2.518183 2.813047 2.928333 3.361247 3.416120 20 O 3.511253 4.359944 3.416618 4.165278 2.928154 21 C 3.395275 3.949737 3.244926 3.679598 3.244516 22 H 4.373172 4.819735 4.324897 4.685648 4.324516 23 H 3.504830 4.031611 2.891157 3.091751 2.890721 6 7 8 9 10 6 H 0.000000 7 C 2.245628 0.000000 8 H 2.455230 1.106778 0.000000 9 C 3.925133 2.534113 3.504583 0.000000 10 C 3.371269 1.556615 2.207216 1.542640 0.000000 11 H 4.942241 3.287059 4.197689 1.104594 2.190222 12 H 4.255396 3.294189 4.186719 1.103461 2.192326 13 H 3.465933 2.195700 2.520576 2.192315 1.103464 14 H 4.283935 2.189742 2.546145 2.190219 1.104589 15 C 3.837780 2.551187 3.522545 2.498943 2.941234 16 H 4.908652 3.375695 4.290963 2.797603 3.414580 17 C 3.262401 1.570123 2.216954 2.941330 2.498854 18 H 4.193851 2.226154 2.545183 3.414571 2.797550 19 O 4.164579 3.510807 4.359452 3.820868 4.261548 20 O 3.360780 2.517824 2.812518 4.261708 3.820668 21 C 3.678868 3.394824 3.949139 4.584598 4.584392 22 H 4.684935 4.372750 4.819171 5.555504 5.555311 23 H 3.090924 3.504392 4.030971 4.782068 4.781844 11 12 13 14 15 11 H 0.000000 12 H 1.764006 0.000000 13 H 2.916532 2.326297 0.000000 14 H 2.318716 2.916393 1.764013 0.000000 15 C 2.708960 3.477227 3.964729 3.310019 0.000000 16 H 2.546910 3.787571 4.486139 3.499842 1.105520 17 C 3.309904 3.964900 3.477065 2.708959 1.560081 18 H 3.499576 4.486143 3.787511 2.546932 2.257971 19 O 4.080206 4.679755 5.222092 4.690779 1.449576 20 O 4.690769 5.222366 4.679384 4.080081 2.388561 21 C 5.022518 5.455316 5.454930 5.022432 2.362080 22 H 5.872894 6.466761 6.466400 5.872831 3.175390 23 H 5.413487 5.495688 5.495233 5.413364 2.934379 16 17 18 19 20 16 H 0.000000 17 C 2.257958 0.000000 18 H 2.484632 1.105522 0.000000 19 O 2.016506 2.388369 3.131259 0.000000 20 O 3.131442 1.449578 2.016521 2.309810 0.000000 21 C 3.127159 2.361967 3.127064 1.440278 1.440255 22 H 3.690552 3.175280 3.690454 2.056582 2.056583 23 H 3.872161 2.934317 3.872114 2.083532 2.083519 21 22 23 21 C 0.000000 22 H 1.098899 0.000000 23 H 1.098901 1.862599 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): 2.0313885 1.1515927 1.0471503 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 387.0621013139 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= 0.000580 0.000001 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) = -0.112169861823 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=5.72D-09 Max=3.17D-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 -0.007477949 0.000576790 -0.002955403 2 1 -0.000768250 0.000075825 -0.000278149 3 6 0.001916924 0.000124753 -0.000945144 4 1 0.001867920 0.000003169 -0.000071965 5 6 0.001935209 -0.000141466 -0.000926668 6 1 0.001869084 -0.000004076 -0.000068631 7 6 -0.007424325 -0.000602100 -0.002923493 8 1 -0.000763934 -0.000077417 -0.000276066 9 6 -0.004408991 0.000226503 0.001885481 10 6 -0.004385196 -0.000228998 0.001887980 11 1 0.000551127 0.000161721 0.000394481 12 1 -0.000957622 -0.000120260 0.001077174 13 1 -0.000951133 0.000123226 0.001072827 14 1 0.000549228 -0.000162277 0.000393989 15 6 0.002232585 -0.000409343 0.001725553 16 1 0.000134073 -0.000565272 -0.000118704 17 6 0.002232039 0.000418986 0.001718900 18 1 0.000135422 0.000566780 -0.000119433 19 8 0.004487538 -0.000117211 -0.000426848 20 8 0.004483067 0.000140319 -0.000443681 21 6 0.004071290 0.000009276 -0.000469938 22 1 0.000358341 0.000001211 -0.000097310 23 1 0.000313550 -0.000000138 -0.000034951 ------------------------------------------------------------------- Cartesian Forces: Max 0.007477949 RMS 0.001986215 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 = 0.000003539 at pt 33 Maximum DWI gradient std dev = 0.012526118 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 = 0.25522 NET REACTION COORDINATE UP TO THIS POINT = 4.12183 # 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 0.787826 1.298424 0.096745 2 1 0 0.783200 2.404589 0.142518 3 6 0 0.633765 0.671120 1.466061 4 1 0 0.504916 1.311896 2.324241 5 6 0 0.633264 -0.669868 1.466612 6 1 0 0.503877 -1.309827 2.325325 7 6 0 0.787122 -1.298534 0.097881 8 1 0 0.781970 -2.404657 0.144728 9 6 0 2.091719 0.771237 -0.569829 10 6 0 2.091319 -0.772610 -0.569076 11 1 0 2.174141 1.162111 -1.598752 12 1 0 2.969015 1.159033 -0.023159 13 1 0 2.968352 -1.160319 -0.021921 14 1 0 2.173666 -1.164528 -1.597607 15 6 0 -0.386994 0.779024 -0.784560 16 1 0 -0.373507 1.232747 -1.793524 17 6 0 -0.387323 -0.779463 -0.784000 18 1 0 -0.373947 -1.233925 -1.792628 19 8 0 -1.680817 1.155384 -0.259318 20 8 0 -1.681221 -1.155123 -0.258439 21 6 0 -2.321398 0.000451 0.313782 22 1 0 -3.365231 0.000518 -0.029869 23 1 0 -2.173980 0.000839 1.402791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107121 0.000000 3 C 1.514025 2.186095 0.000000 4 H 2.245431 2.455878 1.078735 0.000000 5 C 2.403040 3.350820 1.340988 2.163190 0.000000 6 H 3.442407 4.317355 2.163182 2.621723 1.078738 7 C 2.596959 3.703394 2.403117 3.442480 1.514041 8 H 3.703396 4.809246 3.350863 4.317384 2.186088 9 C 1.556401 2.210769 2.506092 3.344532 2.889804 10 C 2.536059 3.508865 2.889740 3.902963 2.506094 11 H 2.194348 2.551566 3.465099 4.265985 3.889333 12 H 2.188924 2.521239 2.812335 3.406675 3.319643 13 H 3.288494 4.184555 3.319421 4.205335 2.812279 14 H 3.295074 4.207140 3.889339 4.929330 3.465107 15 C 1.557780 2.207099 2.473638 3.277820 2.864959 16 H 2.219488 2.541543 3.457588 4.211162 3.906664 17 C 2.544465 3.516638 2.865237 3.851108 2.473633 18 H 3.366339 4.280486 3.906882 4.919575 3.457641 19 O 2.498287 2.791659 2.927240 3.387729 3.415458 20 O 3.498891 4.348066 3.415878 4.187555 2.927134 21 C 3.376257 3.930361 3.241995 3.708084 3.241662 22 H 4.352985 4.797786 4.321977 4.715887 4.321671 23 H 3.487374 4.013878 2.887336 3.121606 2.886960 6 7 8 9 10 6 H 0.000000 7 C 2.245410 0.000000 8 H 2.455808 1.107126 0.000000 9 C 3.903073 2.536091 3.508893 0.000000 10 C 3.344567 1.556392 2.210766 1.543847 0.000000 11 H 4.929365 3.295020 4.207101 1.103748 2.193226 12 H 4.205657 3.288608 4.184643 1.104030 2.190804 13 H 3.406693 2.188885 2.521193 2.190798 1.104030 14 H 4.265994 2.194343 2.551562 2.193223 1.103747 15 C 3.850757 2.544307 3.516514 2.488008 2.931900 16 H 4.919289 3.366282 4.280497 2.790656 3.405305 17 C 3.277716 1.557713 2.207043 2.931925 2.487952 18 H 4.211160 2.219522 2.541673 3.405205 2.790596 19 O 4.186948 3.498575 4.347696 3.804735 4.247602 20 O 3.387392 2.498049 2.791270 4.247693 3.804585 21 C 3.707467 3.375926 3.929888 4.566232 4.566085 22 H 4.715288 4.352689 4.797357 5.537497 5.537365 23 H 3.120870 3.487017 4.013324 4.762450 4.762274 11 12 13 14 15 11 H 0.000000 12 H 1.764745 0.000000 13 H 2.917336 2.319353 0.000000 14 H 2.326640 2.917259 1.764746 0.000000 15 C 2.714604 3.462215 3.949812 3.315934 0.000000 16 H 2.556059 3.783131 4.475865 3.503341 1.106370 17 C 3.315815 3.949892 3.462134 2.714571 1.558486 18 H 3.503046 4.475786 3.783092 2.556009 2.251296 19 O 4.081033 4.655826 5.199385 4.693618 1.446203 20 O 4.693594 5.199554 4.655587 4.080883 2.385948 21 C 5.021664 5.426261 5.426006 5.021572 2.356788 22 H 5.873273 6.439322 6.439090 5.873204 3.169468 23 H 5.409619 5.461240 5.460922 5.409482 2.929743 16 17 18 19 20 16 H 0.000000 17 C 2.251292 0.000000 18 H 2.466672 1.106366 0.000000 19 O 2.017134 2.385801 3.125339 0.000000 20 O 3.125463 1.446204 2.017154 2.310507 0.000000 21 C 3.123071 2.356701 3.123014 1.439673 1.439658 22 H 3.685007 3.169388 3.684963 2.055143 2.055150 23 H 3.869849 2.929687 3.869814 2.082977 2.082965 21 22 23 21 C 0.000000 22 H 1.098947 0.000000 23 H 1.098942 1.863222 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): 2.0322340 1.1593680 1.0526116 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 387.5227265219 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= 0.000621 0.000000 0.000614 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) = -0.113279874123 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 -0.003210338 0.000953226 -0.000596308 2 1 -0.000422432 0.000071242 -0.000071337 3 6 0.002072232 0.000162233 -0.000252857 4 1 0.000985355 -0.000160312 -0.000141954 5 6 0.002089766 -0.000174940 -0.000241772 6 1 0.000988202 0.000159718 -0.000140637 7 6 -0.003188808 -0.000962677 -0.000584042 8 1 -0.000420353 -0.000071871 -0.000070679 9 6 -0.002529937 0.000249247 0.001957874 10 6 -0.002516024 -0.000249068 0.001958258 11 1 0.000176678 0.000044198 0.000315841 12 1 -0.000453079 -0.000116607 0.000481515 13 1 -0.000449679 0.000117845 0.000480137 14 1 0.000176636 -0.000044275 0.000315138 15 6 -0.000049568 -0.000204101 -0.001415497 16 1 0.000015952 -0.000114014 -0.000151606 17 6 -0.000038293 0.000200142 -0.001406646 18 1 0.000017672 0.000113172 -0.000150748 19 8 0.001960061 0.000298719 -0.000231717 20 8 0.001957344 -0.000279191 -0.000245307 21 6 0.002373311 0.000006537 0.000124099 22 1 0.000180382 0.000000662 0.000068713 23 1 0.000284920 0.000000115 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.003210338 RMS 0.001034254 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 = 0.022128841 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 = 0.25317 NET REACTION COORDINATE UP TO THIS POINT = 4.37499 # 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 0.776441 1.301422 0.094753 2 1 0 0.765179 2.407577 0.140209 3 6 0 0.642973 0.671204 1.465085 4 1 0 0.544833 1.310908 2.327929 5 6 0 0.642556 -0.670004 1.465674 6 1 0 0.543971 -1.308880 2.329084 7 6 0 0.775817 -1.301566 0.095931 8 1 0 0.764040 -2.407674 0.142441 9 6 0 2.083171 0.772032 -0.561146 10 6 0 2.082823 -0.773401 -0.560391 11 1 0 2.180355 1.163789 -1.587826 12 1 0 2.954474 1.156079 -0.001784 13 1 0 2.953913 -1.157296 -0.000595 14 1 0 2.179901 -1.166203 -1.586683 15 6 0 -0.388137 0.778738 -0.791849 16 1 0 -0.374005 1.231184 -1.801395 17 6 0 -0.388428 -0.779202 -0.791249 18 1 0 -0.374367 -1.232431 -1.800441 19 8 0 -1.676981 1.156172 -0.260917 20 8 0 -1.677399 -1.155851 -0.260079 21 6 0 -2.312368 0.000479 0.315926 22 1 0 -3.358445 0.000551 -0.020800 23 1 0 -2.156832 0.000847 1.403912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107146 0.000000 3 C 1.514199 2.187515 0.000000 4 H 2.245174 2.457103 1.078588 0.000000 5 C 2.404967 3.353117 1.341208 2.162647 0.000000 6 H 3.443829 4.318815 2.162644 2.619789 1.078591 7 C 2.602988 3.709422 2.405006 3.443863 1.514208 8 H 3.709423 4.815251 3.353138 4.318826 2.187511 9 C 1.554992 2.214500 2.487960 3.317171 2.874515 10 C 2.537861 3.513637 2.874475 3.879710 2.487971 11 H 2.195675 2.556528 3.453469 4.246141 3.879624 12 H 2.185011 2.525751 2.780259 3.355280 3.291348 13 H 3.285692 4.185535 3.291212 4.161457 2.780246 14 H 3.299408 4.213727 3.879626 4.912607 3.453480 15 C 1.554189 2.202722 2.483648 3.299493 2.873603 16 H 2.218971 2.539974 3.466658 4.231068 3.914288 17 C 2.543798 3.514823 2.873762 3.868954 2.483657 18 H 3.366976 4.279527 3.914393 4.935275 3.466694 19 O 2.483319 2.773276 2.931973 3.415044 3.419983 20 O 3.490762 4.338714 3.420300 4.209632 2.931972 21 C 3.358885 3.911048 3.241062 3.732154 3.240840 22 H 4.336230 4.777443 4.320761 4.740162 4.320562 23 H 3.465469 3.990919 2.879588 3.141506 2.879310 6 7 8 9 10 6 H 0.000000 7 C 2.245168 0.000000 8 H 2.457069 1.107148 0.000000 9 C 3.879789 2.537860 3.513641 0.000000 10 C 3.317208 1.554986 2.214500 1.545433 0.000000 11 H 4.912640 3.299354 4.213682 1.103173 2.194958 12 H 4.161669 3.285743 4.185586 1.104331 2.189682 13 H 3.355325 2.185001 2.525757 2.189684 1.104330 14 H 4.246158 2.195669 2.556517 2.194957 1.103173 15 C 3.868747 2.543739 3.514774 2.482063 2.927175 16 H 4.935126 3.367010 4.279595 2.790476 3.405063 17 C 3.299455 1.554161 2.202698 2.927127 2.482017 18 H 4.231096 2.218993 2.540070 3.404882 2.790379 19 O 4.209182 3.490563 4.338465 3.791628 4.236633 20 O 3.414918 2.483192 2.773032 4.236657 3.791533 21 C 3.731742 3.358661 3.910701 4.548111 4.548024 22 H 4.739769 4.336041 4.777141 5.522530 5.522459 23 H 3.140965 3.465187 3.990460 4.736433 4.736308 11 12 13 14 15 11 H 0.000000 12 H 1.764894 0.000000 13 H 2.916356 2.313375 0.000000 14 H 2.329992 2.916309 1.764893 0.000000 15 C 2.716431 3.455378 3.942539 3.318038 0.000000 16 H 2.564158 3.784576 4.474679 3.509416 1.106386 17 C 3.317890 3.942531 3.455333 2.716394 1.557940 18 H 3.509086 4.474520 3.784513 2.564052 2.249945 19 O 4.079189 4.638698 5.183153 4.693252 1.444113 20 O 4.693176 5.183240 4.638575 4.079062 2.384871 21 C 5.016186 5.401479 5.401328 5.016129 2.352768 22 H 5.872563 6.417830 6.417700 5.872527 3.165883 23 H 5.395750 5.425494 5.425278 5.395638 2.924852 16 17 18 19 20 16 H 0.000000 17 C 2.249945 0.000000 18 H 2.463616 1.106383 0.000000 19 O 2.019020 2.384804 3.126078 0.000000 20 O 3.126088 1.444110 2.019027 2.312023 0.000000 21 C 3.123289 2.352719 3.123288 1.439476 1.439468 22 H 3.686713 3.165850 3.686745 2.054370 2.054370 23 H 3.868616 2.924800 3.868596 2.082471 2.082468 21 22 23 21 C 0.000000 22 H 1.098936 0.000000 23 H 1.099047 1.863780 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): 2.0299646 1.1649017 1.0565602 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 387.7792536859 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= 0.000579 0.000000 0.000714 Rot= 1.000000 0.000000 -0.000042 -0.000001 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) = -0.113820956250 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 -0.001186745 0.000243540 -0.000123421 2 1 -0.000163548 0.000002321 -0.000011324 3 6 0.001117765 0.000103232 0.000066199 4 1 0.000393898 -0.000115651 -0.000148054 5 6 0.001129562 -0.000110169 0.000070827 6 1 0.000396385 0.000115946 -0.000148595 7 6 -0.001178201 -0.000247463 -0.000119221 8 1 -0.000162626 -0.000002623 -0.000011230 9 6 -0.000760147 0.000109051 0.001070614 10 6 -0.000754604 -0.000107496 0.001071021 11 1 0.000053053 -0.000008385 0.000153536 12 1 -0.000149820 -0.000027219 0.000168647 13 1 -0.000148747 0.000027853 0.000168548 14 1 0.000053477 0.000008492 0.000153359 15 6 -0.000226762 -0.000020435 -0.000968788 16 1 -0.000011708 0.000005325 -0.000072946 17 6 -0.000222682 0.000016318 -0.000963191 18 1 -0.000011002 -0.000006190 -0.000072342 19 8 0.000222620 0.000049617 -0.000498727 20 8 0.000218909 -0.000040219 -0.000504882 21 6 0.001096869 0.000003656 0.000536178 22 1 0.000065670 0.000000395 0.000173785 23 1 0.000228385 0.000000103 0.000010008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186745 RMS 0.000445946 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 = 0.032191188 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 = 0.25504 NET REACTION COORDINATE UP TO THIS POINT = 4.63004 # 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 0.768561 1.302303 0.093691 2 1 0 0.752682 2.408409 0.138895 3 6 0 0.651049 0.671225 1.465236 4 1 0 0.574430 1.310519 2.330295 5 6 0 0.650733 -0.670079 1.465849 6 1 0 0.573806 -1.308544 2.331496 7 6 0 0.768006 -1.302478 0.094889 8 1 0 0.751638 -2.408535 0.141124 9 6 0 2.079250 0.772527 -0.552663 10 6 0 2.078944 -0.773871 -0.551907 11 1 0 2.186492 1.164144 -1.578035 12 1 0 2.945768 1.155327 0.015190 13 1 0 2.945276 -1.156461 0.016371 14 1 0 2.186091 -1.166536 -1.576888 15 6 0 -0.390235 0.778730 -0.798365 16 1 0 -0.374128 1.232043 -1.807368 17 6 0 -0.390508 -0.779237 -0.797722 18 1 0 -0.374457 -1.233389 -1.806349 19 8 0 -1.679245 1.155130 -0.268261 20 8 0 -1.679697 -1.154759 -0.267444 21 6 0 -2.300882 0.000515 0.326127 22 1 0 -3.354864 0.000608 0.014885 23 1 0 -2.118156 0.000869 1.410223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107143 0.000000 3 C 1.514333 2.187994 0.000000 4 H 2.245029 2.457513 1.078376 0.000000 5 C 2.405616 3.353846 1.341304 2.162373 0.000000 6 H 3.444158 4.319171 2.162373 2.619063 1.078378 7 C 2.604781 3.711180 2.405626 3.444164 1.514336 8 H 3.711180 4.816945 3.353851 4.319171 2.187992 9 C 1.554458 2.216787 2.474254 3.296265 2.862894 10 C 2.538582 3.516118 2.862875 3.862037 2.474247 11 H 2.196425 2.559660 3.444133 4.230273 3.871454 12 H 2.183574 2.528863 2.757304 3.317687 3.271652 13 H 3.284751 4.186978 3.271563 4.130515 2.757260 14 H 3.300816 4.216492 3.871464 4.898911 3.444131 15 C 1.553287 2.200129 2.493937 3.316910 2.882591 16 H 2.219166 2.538006 3.474974 4.245725 3.922035 17 C 2.543790 3.513577 2.882649 3.883642 2.493964 18 H 3.368438 4.279849 3.922052 4.948099 3.474998 19 O 2.478795 2.765999 2.944393 3.443209 3.430353 20 O 3.487340 4.333329 3.430565 4.231658 2.944507 21 C 3.342179 3.893233 3.234397 3.741687 3.234300 22 H 4.324726 4.762858 4.312839 4.745138 4.312763 23 H 3.429304 3.956543 2.849720 3.132369 2.849564 6 7 8 9 10 6 H 0.000000 7 C 2.245030 0.000000 8 H 2.457506 1.107144 0.000000 9 C 3.862070 2.538569 3.516113 0.000000 10 C 3.296259 1.554455 2.216790 1.546399 0.000000 11 H 4.898915 3.300758 4.216438 1.102838 2.195543 12 H 4.130634 3.284784 4.187025 1.104467 2.189700 13 H 3.317650 2.183573 2.528893 2.189703 1.104467 14 H 4.230259 2.196425 2.559645 2.195545 1.102838 15 C 3.883571 2.543788 3.513570 2.481686 2.927142 16 H 4.948066 3.368509 4.279928 2.793654 3.408436 17 C 3.316937 1.553284 2.200123 2.927069 2.481663 18 H 4.245776 2.219167 2.538052 3.408241 2.793557 19 O 4.231391 3.487227 4.333186 3.788608 4.233850 20 O 3.443314 2.478781 2.765912 4.233847 3.788585 21 C 3.741520 3.342056 3.893023 4.533633 4.533596 22 H 4.744999 4.324638 4.762695 5.517931 5.517911 23 H 3.132087 3.429103 3.956205 4.697509 4.697427 11 12 13 14 15 11 H 0.000000 12 H 1.764920 0.000000 13 H 2.916006 2.311789 0.000000 14 H 2.330679 2.915967 1.764919 0.000000 15 C 2.719550 3.454362 3.941370 3.320785 0.000000 16 H 2.571766 3.788049 4.477658 3.515824 1.106272 17 C 3.320625 3.941333 3.454346 2.719552 1.557967 18 H 3.515502 4.477484 3.787988 2.571678 2.250534 19 O 4.081607 4.633691 5.177902 4.695046 1.443687 20 O 4.694931 5.177963 4.633673 4.081555 2.383898 21 C 5.011626 5.381228 5.381145 5.011626 2.349611 22 H 5.881993 6.405571 6.405512 5.882019 3.171100 23 H 5.367764 5.377938 5.377786 5.367700 2.910093 16 17 18 19 20 16 H 0.000000 17 C 2.250534 0.000000 18 H 2.465433 1.106273 0.000000 19 O 2.019430 2.383893 3.126213 0.000000 20 O 3.126132 1.443682 2.019421 2.309889 0.000000 21 C 3.127434 2.349591 3.127473 1.439745 1.439742 22 H 3.704299 3.171103 3.704385 2.054457 2.054451 23 H 3.861388 2.910043 3.861375 2.083811 2.083816 21 22 23 21 C 0.000000 22 H 1.098976 0.000000 23 H 1.099387 1.864514 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): 2.0281852 1.1668900 1.0586537 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 387.8796407112 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= 0.000820 0.000000 0.001004 Rot= 1.000000 0.000000 -0.000157 -0.000001 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) = -0.114008314082 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=9.17D-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=5.91D-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 -0.000133376 -0.000002461 0.000036166 2 1 -0.000016150 -0.000010203 0.000003717 3 6 0.000102956 0.000050561 0.000076190 4 1 0.000051288 -0.000052312 -0.000090580 5 6 0.000104994 -0.000052855 0.000076969 6 1 0.000051876 0.000052979 -0.000091727 7 6 -0.000132123 0.000001604 0.000036313 8 1 -0.000015909 0.000010090 0.000003642 9 6 -0.000029866 0.000021393 0.000180217 10 6 -0.000029002 -0.000020191 0.000180018 11 1 0.000009898 -0.000005530 0.000041830 12 1 -0.000026939 -0.000005000 0.000016095 13 1 -0.000026770 0.000005153 0.000016093 14 1 0.000010008 0.000005724 0.000041830 15 6 -0.000049119 0.000006047 -0.000129245 16 1 0.000007311 0.000000391 -0.000007821 17 6 -0.000049267 -0.000007506 -0.000128161 18 1 0.000007251 -0.000000580 -0.000007668 19 8 -0.000302859 -0.000196264 -0.000395739 20 8 -0.000303918 0.000197924 -0.000394760 21 6 0.000459131 0.000000917 0.000508680 22 1 0.000188880 0.000000138 0.000187879 23 1 0.000121706 -0.000000021 -0.000159939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508680 RMS 0.000140986 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 = 0.000000236 at pt 15 Maximum DWI gradient std dev = 0.088014837 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 = 0.24026 NET REACTION COORDINATE UP TO THIS POINT = 4.87030 # 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 0.765754 1.302279 0.093610 2 1 0 0.749237 2.408367 0.138859 3 6 0 0.649482 0.671226 1.465284 4 1 0 0.576194 1.310522 2.330395 5 6 0 0.649201 -0.670129 1.465889 6 1 0 0.575648 -1.308613 2.331577 7 6 0 0.765231 -1.302472 0.094787 8 1 0 0.748261 -2.408511 0.141039 9 6 0 2.078552 0.772622 -0.548680 10 6 0 2.078257 -0.773929 -0.547953 11 1 0 2.189263 1.164235 -1.573591 12 1 0 2.943152 1.155339 0.022116 13 1 0 2.942688 -1.156439 0.023239 14 1 0 2.188858 -1.166550 -1.572489 15 6 0 -0.390530 0.779048 -0.801903 16 1 0 -0.372070 1.232852 -1.810479 17 6 0 -0.390814 -0.779585 -0.801236 18 1 0 -0.372460 -1.234259 -1.809423 19 8 0 -1.683077 1.152528 -0.277445 20 8 0 -1.683528 -1.152143 -0.276544 21 6 0 -2.285113 0.000551 0.342945 22 1 0 -3.349303 0.000649 0.068920 23 1 0 -2.064003 0.000931 1.420200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.514344 2.187924 0.000000 4 H 2.244818 2.457241 1.078187 0.000000 5 C 2.405645 3.353827 1.341355 2.162332 0.000000 6 H 3.444037 4.319037 2.162331 2.619135 1.078187 7 C 2.604751 3.711135 2.405648 3.444040 1.514344 8 H 3.711135 4.816879 3.353828 4.319038 2.187924 9 C 1.554513 2.217081 2.471553 3.291730 2.860605 10 C 2.538681 3.516391 2.860593 3.858239 2.471544 11 H 2.196586 2.560083 3.442201 4.226641 3.869770 12 H 2.183521 2.529223 2.752821 3.309792 3.267878 13 H 3.284705 4.187175 3.267820 4.124216 2.752783 14 H 3.300943 4.216782 3.869776 4.895822 3.442196 15 C 1.553289 2.199723 2.496675 3.320889 2.885140 16 H 2.219238 2.537535 3.477012 4.248773 3.924145 17 C 2.544122 3.513764 2.885166 3.887257 2.496692 18 H 3.369138 4.280506 3.924149 4.951156 3.477025 19 O 2.481306 2.768861 2.951201 3.453997 3.435231 20 O 3.487146 4.332221 3.435342 4.238773 2.951277 21 C 3.326327 3.878983 3.212677 3.721970 3.212634 22 H 4.316080 4.753949 4.288331 4.715884 4.288299 23 H 3.385391 3.918150 2.795411 3.084497 2.795333 6 7 8 9 10 6 H 0.000000 7 C 2.244818 0.000000 8 H 2.457240 1.107136 0.000000 9 C 3.858256 2.538676 3.516390 0.000000 10 C 3.291718 1.554512 2.217083 1.546551 0.000000 11 H 4.895821 3.300908 4.216747 1.102751 2.195617 12 H 4.124287 3.284731 4.187209 1.104452 2.189771 13 H 3.309752 2.183521 2.529243 2.189772 1.104452 14 H 4.226625 2.196588 2.560072 2.195618 1.102750 15 C 3.887226 2.544123 3.513762 2.482041 2.927650 16 H 4.951145 3.369178 4.280548 2.794547 3.409580 17 C 3.320909 1.553290 2.199722 2.927610 2.482034 18 H 4.248802 2.219237 2.537556 3.409472 2.794499 19 O 4.238638 3.487090 4.332152 3.790481 4.234624 20 O 3.454078 2.481312 2.768833 4.234622 3.790480 21 C 3.721897 3.326266 3.878879 4.520250 4.520233 22 H 4.715827 4.316038 4.753871 5.517154 5.517147 23 H 3.084359 3.385283 3.917971 4.651103 4.651059 11 12 13 14 15 11 H 0.000000 12 H 1.764854 0.000000 13 H 2.915998 2.311779 0.000000 14 H 2.330785 2.915972 1.764853 0.000000 15 C 2.720148 3.454568 3.941740 3.321505 0.000000 16 H 2.573179 3.788814 4.478711 3.517402 1.106121 17 C 3.321410 3.941722 3.454564 2.720161 1.558634 18 H 3.517217 4.478616 3.788787 2.573145 2.251406 19 O 4.083522 4.635918 5.178749 4.695438 1.444029 20 O 4.695365 5.178788 4.635921 4.083510 2.382718 21 C 5.004729 5.363881 5.363836 5.004740 2.346524 22 H 5.893003 6.397694 6.397663 5.893030 3.180971 23 H 5.329759 5.325307 5.325219 5.329730 2.888549 16 17 18 19 20 16 H 0.000000 17 C 2.251405 0.000000 18 H 2.467111 1.106122 0.000000 19 O 2.018758 2.382722 3.124328 0.000000 20 O 3.124273 1.444026 2.018752 2.304672 0.000000 21 C 3.132975 2.346515 3.132999 1.440272 1.440268 22 H 3.730199 3.180974 3.730250 2.055019 2.055014 23 H 3.849357 2.888520 3.849348 2.086451 2.086452 21 22 23 21 C 0.000000 22 H 1.098904 0.000000 23 H 1.099713 1.864928 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): 2.0267734 1.1684960 1.0611324 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 387.9873089653 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_IRC_PM6.chk" B after Tr= 0.000697 0.000001 0.000952 Rot= 1.000000 -0.000001 -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) = -0.114056266744 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 -0.000014524 0.000001311 -0.000009703 2 1 -0.000000655 -0.000000630 -0.000000554 3 6 -0.000016446 0.000007784 -0.000003239 4 1 -0.000001842 -0.000000767 -0.000002458 5 6 -0.000016261 -0.000008297 -0.000003327 6 1 -0.000001799 0.000000754 -0.000002532 7 6 -0.000014249 -0.000001458 -0.000009915 8 1 -0.000000600 0.000000599 -0.000000591 9 6 0.000000771 0.000001801 0.000022334 10 6 0.000000799 -0.000001453 0.000021933 11 1 0.000000975 -0.000000811 0.000005138 12 1 -0.000003640 -0.000000746 0.000001680 13 1 -0.000003573 0.000000726 0.000001634 14 1 0.000000955 0.000000883 0.000005051 15 6 -0.000032565 0.000007647 -0.000036271 16 1 0.000004141 -0.000003696 -0.000000879 17 6 -0.000032555 -0.000007708 -0.000036019 18 1 0.000004057 0.000003631 -0.000000905 19 8 -0.000126867 -0.000216235 0.000144273 20 8 -0.000126376 0.000215802 0.000145099 21 6 0.000051301 0.000000778 0.000036938 22 1 0.000384878 0.000000093 0.000095508 23 1 -0.000055926 -0.000000009 -0.000373197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384878 RMS 0.000083251 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 = 0.000000809 at pt 21 Maximum DWI gradient std dev = 0.426457028 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 = 0.25112 NET REACTION COORDINATE UP TO THIS POINT = 5.12142 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000338 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 -5.12142 2 -0.10785 -4.87030 3 -0.10767 -4.63004 4 -0.10712 -4.37499 5 -0.10601 -4.12183 6 -0.10389 -3.86660 7 -0.10036 -3.60942 8 -0.09539 -3.35176 9 -0.08915 -3.09397 10 -0.08184 -2.83615 11 -0.07370 -2.57832 12 -0.06492 -2.32048 13 -0.05571 -2.06264 14 -0.04627 -1.80481 15 -0.03682 -1.54698 16 -0.02759 -1.28916 17 -0.01890 -1.03134 18 -0.01118 -0.77352 19 -0.00505 -0.51569 20 -0.00122 -0.25787 21 0.00000 0.00000 22 -0.00096 0.25777 23 -0.00328 0.51552 24 -0.00630 0.77328 25 -0.00961 1.03106 26 -0.01298 1.28884 27 -0.01626 1.54665 28 -0.01940 1.80446 29 -0.02234 2.06229 30 -0.02507 2.32012 31 -0.02759 2.57797 32 -0.02990 2.83582 33 -0.03201 3.09367 34 -0.03392 3.35152 35 -0.03565 3.60937 36 -0.03720 3.86722 37 -0.03860 4.12507 38 -0.03985 4.38291 39 -0.04098 4.64075 40 -0.04198 4.89858 41 -0.04288 5.15641 42 -0.04368 5.41423 43 -0.04440 5.67205 44 -0.04504 5.92988 45 -0.04562 6.18771 46 -0.04614 6.44555 47 -0.04661 6.70340 48 -0.04703 6.96125 49 -0.04741 7.21912 50 -0.04775 7.47698 51 -0.04806 7.73485 52 -0.04833 7.99272 53 -0.04858 8.25060 54 -0.04880 8.50847 55 -0.04899 8.76635 56 -0.04916 9.02422 57 -0.04931 9.28210 58 -0.04945 9.53998 59 -0.04956 9.79786 60 -0.04966 10.05574 61 -0.04975 10.31362 62 -0.04983 10.57150 63 -0.04989 10.82938 64 -0.04994 11.08726 65 -0.04999 11.34514 66 -0.05003 11.60301 -------------------------------------------------------------------------- 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 0.765754 1.302279 0.093610 2 1 0 0.749237 2.408367 0.138859 3 6 0 0.649482 0.671226 1.465284 4 1 0 0.576194 1.310522 2.330395 5 6 0 0.649201 -0.670129 1.465889 6 1 0 0.575648 -1.308613 2.331577 7 6 0 0.765231 -1.302472 0.094787 8 1 0 0.748261 -2.408511 0.141039 9 6 0 2.078552 0.772622 -0.548680 10 6 0 2.078257 -0.773929 -0.547953 11 1 0 2.189263 1.164235 -1.573591 12 1 0 2.943152 1.155339 0.022116 13 1 0 2.942688 -1.156439 0.023239 14 1 0 2.188858 -1.166550 -1.572489 15 6 0 -0.390530 0.779048 -0.801903 16 1 0 -0.372070 1.232852 -1.810479 17 6 0 -0.390814 -0.779585 -0.801236 18 1 0 -0.372460 -1.234259 -1.809423 19 8 0 -1.683077 1.152528 -0.277445 20 8 0 -1.683528 -1.152143 -0.276544 21 6 0 -2.285113 0.000551 0.342945 22 1 0 -3.349303 0.000649 0.068920 23 1 0 -2.064003 0.000931 1.420200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.514344 2.187924 0.000000 4 H 2.244818 2.457241 1.078187 0.000000 5 C 2.405645 3.353827 1.341355 2.162332 0.000000 6 H 3.444037 4.319037 2.162331 2.619135 1.078187 7 C 2.604751 3.711135 2.405648 3.444040 1.514344 8 H 3.711135 4.816879 3.353828 4.319038 2.187924 9 C 1.554513 2.217081 2.471553 3.291730 2.860605 10 C 2.538681 3.516391 2.860593 3.858239 2.471544 11 H 2.196586 2.560083 3.442201 4.226641 3.869770 12 H 2.183521 2.529223 2.752821 3.309792 3.267878 13 H 3.284705 4.187175 3.267820 4.124216 2.752783 14 H 3.300943 4.216782 3.869776 4.895822 3.442196 15 C 1.553289 2.199723 2.496675 3.320889 2.885140 16 H 2.219238 2.537535 3.477012 4.248773 3.924145 17 C 2.544122 3.513764 2.885166 3.887257 2.496692 18 H 3.369138 4.280506 3.924149 4.951156 3.477025 19 O 2.481306 2.768861 2.951201 3.453997 3.435231 20 O 3.487146 4.332221 3.435342 4.238773 2.951277 21 C 3.326327 3.878983 3.212677 3.721970 3.212634 22 H 4.316080 4.753949 4.288331 4.715884 4.288299 23 H 3.385391 3.918150 2.795411 3.084497 2.795333 6 7 8 9 10 6 H 0.000000 7 C 2.244818 0.000000 8 H 2.457240 1.107136 0.000000 9 C 3.858256 2.538676 3.516390 0.000000 10 C 3.291718 1.554512 2.217083 1.546551 0.000000 11 H 4.895821 3.300908 4.216747 1.102751 2.195617 12 H 4.124287 3.284731 4.187209 1.104452 2.189771 13 H 3.309752 2.183521 2.529243 2.189772 1.104452 14 H 4.226625 2.196588 2.560072 2.195618 1.102750 15 C 3.887226 2.544123 3.513762 2.482041 2.927650 16 H 4.951145 3.369178 4.280548 2.794547 3.409580 17 C 3.320909 1.553290 2.199722 2.927610 2.482034 18 H 4.248802 2.219237 2.537556 3.409472 2.794499 19 O 4.238638 3.487090 4.332152 3.790481 4.234624 20 O 3.454078 2.481312 2.768833 4.234622 3.790480 21 C 3.721897 3.326266 3.878879 4.520250 4.520233 22 H 4.715827 4.316038 4.753871 5.517154 5.517147 23 H 3.084359 3.385283 3.917971 4.651103 4.651059 11 12 13 14 15 11 H 0.000000 12 H 1.764854 0.000000 13 H 2.915998 2.311779 0.000000 14 H 2.330785 2.915972 1.764853 0.000000 15 C 2.720148 3.454568 3.941740 3.321505 0.000000 16 H 2.573179 3.788814 4.478711 3.517402 1.106121 17 C 3.321410 3.941722 3.454564 2.720161 1.558634 18 H 3.517217 4.478616 3.788787 2.573145 2.251406 19 O 4.083522 4.635918 5.178749 4.695438 1.444029 20 O 4.695365 5.178788 4.635921 4.083510 2.382718 21 C 5.004729 5.363881 5.363836 5.004740 2.346524 22 H 5.893003 6.397694 6.397663 5.893030 3.180971 23 H 5.329759 5.325307 5.325219 5.329730 2.888549 16 17 18 19 20 16 H 0.000000 17 C 2.251405 0.000000 18 H 2.467111 1.106122 0.000000 19 O 2.018758 2.382722 3.124328 0.000000 20 O 3.124273 1.444026 2.018752 2.304672 0.000000 21 C 3.132975 2.346515 3.132999 1.440272 1.440268 22 H 3.730199 3.180974 3.730250 2.055019 2.055014 23 H 3.849357 2.888520 3.849348 2.086451 2.086452 21 22 23 21 C 0.000000 22 H 1.098904 0.000000 23 H 1.099713 1.864928 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): 2.0267734 1.1684960 1.0611324 ********************************************************************** 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 4.122500 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159078 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854599 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159090 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854599 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.122499 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271159 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.271159 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.858614 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 3.899107 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862710 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899109 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862708 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 O 6.483929 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483924 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773288 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865745 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.883921 Mulliken charges: 1 1 C -0.122500 2 H 0.141026 3 C -0.159078 4 H 0.145401 5 C -0.159090 6 H 0.145401 7 C -0.122499 8 H 0.141026 9 C -0.271159 10 C -0.271159 11 H 0.132150 12 H 0.141386 13 H 0.141386 14 H 0.132150 15 C 0.100893 16 H 0.137290 17 C 0.100891 18 H 0.137292 19 O -0.483929 20 O -0.483924 21 C 0.226712 22 H 0.134255 23 H 0.116079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018526 3 C -0.013678 5 C -0.013690 7 C 0.018527 9 C 0.002377 10 C 0.002377 15 C 0.238183 17 C 0.238184 19 O -0.483929 20 O -0.483924 21 C 0.477046 APT charges: 1 1 C -0.122500 2 H 0.141026 3 C -0.159078 4 H 0.145401 5 C -0.159090 6 H 0.145401 7 C -0.122499 8 H 0.141026 9 C -0.271159 10 C -0.271159 11 H 0.132150 12 H 0.141386 13 H 0.141386 14 H 0.132150 15 C 0.100893 16 H 0.137290 17 C 0.100891 18 H 0.137292 19 O -0.483929 20 O -0.483924 21 C 0.226712 22 H 0.134255 23 H 0.116079 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018526 3 C -0.013678 5 C -0.013690 7 C 0.018527 9 C 0.002377 10 C 0.002377 15 C 0.238183 17 C 0.238184 19 O -0.483929 20 O -0.483924 21 C 0.477046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2726 Y= -0.0005 Z= -0.0532 Tot= 2.2732 N-N= 3.879873089653D+02 E-N=-6.995768559728D+02 KE=-3.767438940235D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 0.001 61.820 -5.064 -0.007 43.106 This type of calculation cannot be archived. KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 3 minutes 27.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:45:17 2018.