Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7692. 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 31-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS -IRC-PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 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=1,24=100,25=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=3,18=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=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.78683 0.10972 0. H -1.8986 -0.96095 -0.10855 H -2.10335 0.4792 0.97038 C -1.78969 2.93052 0.00008 H -1.90449 4.00078 -0.10895 H -2.10494 2.56032 0.97062 C -0.90853 2.22657 -0.79475 H -0.32288 2.74445 -1.55384 C -0.90693 0.81551 -0.79463 H -0.31982 0.29883 -1.5534 C -3.62378 0.82749 -0.76376 H -4.15153 0.2708 0.00049 H -3.459 0.27549 -1.68123 C -3.62535 2.20923 -0.76354 H -3.46197 2.7619 -1.68084 H -4.15344 2.76461 0.00135 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 -1.786834 0.109718 0.000000 2 1 0 -1.898596 -0.960945 -0.108550 3 1 0 -2.103349 0.479204 0.970378 4 6 0 -1.789692 2.930517 0.000079 5 1 0 -1.904486 4.000785 -0.108946 6 1 0 -2.104944 2.560316 0.970621 7 6 0 -0.908528 2.226573 -0.794751 8 1 0 -0.322877 2.744453 -1.553838 9 6 0 -0.906933 0.815512 -0.794625 10 1 0 -0.319825 0.298835 -1.553401 11 6 0 -3.623783 0.827486 -0.763758 12 1 0 -4.151527 0.270797 0.000488 13 1 0 -3.458996 0.275494 -1.681232 14 6 0 -3.625346 2.209226 -0.763539 15 1 0 -3.461975 2.761905 -1.680841 16 1 0 -4.153439 2.764612 0.001351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081940 0.000000 3 H 1.085511 1.811088 0.000000 4 C 2.820800 3.894501 2.654957 0.000000 5 H 3.894369 4.961734 3.688634 1.081914 0.000000 6 H 2.654944 3.688695 2.081113 1.085534 1.811242 7 C 2.425722 3.407547 2.756189 1.379762 2.147112 8 H 3.391078 4.278051 3.830548 2.144953 2.483459 9 C 1.379783 2.147066 2.158645 2.425709 3.407526 10 H 2.144979 2.483376 3.095634 3.391100 4.278088 11 C 2.114923 2.569835 2.332434 2.893108 3.668050 12 H 2.370173 2.569976 2.275775 3.557018 4.355913 13 H 2.377004 2.537116 2.985015 3.558445 4.332018 14 C 2.893277 3.668877 2.883734 2.114947 2.568956 15 H 3.558851 4.333113 3.753072 2.377068 2.536030 16 H 3.556583 4.356165 3.219468 2.369562 2.568673 6 7 8 9 10 6 H 0.000000 7 C 2.158549 0.000000 8 H 3.095571 1.089679 0.000000 9 C 2.756023 1.411062 2.153680 0.000000 10 H 3.830357 2.153670 2.445620 1.089675 0.000000 11 C 2.884032 3.054671 3.898073 2.717052 3.437899 12 H 3.220490 3.869691 4.815959 3.384717 4.134888 13 H 3.753158 3.331283 3.993398 2.755126 3.141859 14 C 2.332852 2.717053 3.437636 3.055024 3.898711 15 H 2.985368 2.755327 3.141715 3.331976 3.994504 16 H 2.275424 3.384186 4.134274 3.869415 4.816005 11 12 13 14 15 11 C 0.000000 12 H 1.082815 0.000000 13 H 1.083332 1.818737 0.000000 14 C 1.381741 2.148979 2.146894 0.000000 15 H 2.146905 3.083499 2.486413 1.083322 0.000000 16 H 2.149043 2.493816 3.083674 1.082771 1.818763 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3988624 3.8658528 2.4553265 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.376626470292 0.207336726184 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.587826042355 -1.815923124430 -0.205129771725 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -3.974753137242 0.905564076119 1.833748665377 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -3.382027307579 5.537874312101 0.000149288364 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.598956529278 7.560387720892 -0.205878103273 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.977767250424 4.838295807981 1.834207868828 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -1.716868669421 4.207612939213 -1.501861733837 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -0.610148669971 5.186264308912 -2.936328274871 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 -1.713854556239 1.541094092417 -1.501623628344 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.604381225813 0.564716063256 -2.935502464551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -6.847957000370 1.563721673133 -1.443293451800 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -7.845248628643 0.511731921943 0.000922186353 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -6.536554700110 0.520607965589 -3.177068045844 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -6.850910642315 4.174831859986 -1.442879601777 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -6.542184194260 5.219243809383 -3.176329162926 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -7.848861785009 5.224359298025 0.002553020006 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0439945061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860285399 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05764 -0.95268 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65651 -0.61925 -0.58825 -0.53049 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46225 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32534 Alpha virt. eigenvalues -- 0.01730 0.03067 0.09825 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22903 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05764 -0.95268 -0.92622 -0.80597 -0.75184 1 1 C 1S 0.34929 -0.08946 -0.47058 0.36875 0.04119 2 1PX 0.04140 -0.11777 -0.05606 -0.05833 0.16472 3 1PY 0.09850 -0.03991 0.01104 -0.08503 0.02320 4 1PZ -0.05783 0.03548 0.05752 0.12100 -0.05070 5 2 H 1S 0.12141 -0.01642 -0.22679 0.21656 -0.00731 6 3 H 1S 0.16150 -0.00777 -0.17528 0.23630 -0.03410 7 4 C 1S 0.34938 -0.08914 0.47060 0.36868 -0.04142 8 1PX 0.04158 -0.11782 0.05605 -0.05860 -0.16474 9 1PY -0.09841 0.03970 0.01116 0.08490 0.02291 10 1PZ -0.05787 0.03545 -0.05758 0.12099 0.05065 11 5 H 1S 0.12147 -0.01621 0.22680 0.21652 0.00732 12 6 H 1S 0.16152 -0.00768 0.17525 0.23628 0.03391 13 7 C 1S 0.42085 -0.30388 0.28791 -0.26964 -0.18305 14 1PX -0.08908 -0.01597 -0.08330 -0.15012 -0.01584 15 1PY -0.06860 0.06947 0.20459 0.20381 -0.12116 16 1PZ 0.05900 -0.01160 0.06470 0.17735 -0.00877 17 8 H 1S 0.13876 -0.12357 0.13522 -0.18306 -0.11899 18 9 C 1S 0.42081 -0.30407 -0.28780 -0.26955 0.18319 19 1PX -0.08923 -0.01575 0.08289 -0.14970 0.01625 20 1PY 0.06844 -0.06937 0.20478 -0.20418 -0.12104 21 1PZ 0.05896 -0.01162 -0.06469 0.17737 0.00864 22 10 H 1S 0.13874 -0.12366 -0.13517 -0.18301 0.11915 23 11 C 1S 0.27699 0.50616 -0.11951 -0.12807 -0.40901 24 1PX 0.04584 -0.04503 -0.03288 0.05747 0.03665 25 1PY 0.06291 0.14402 0.08503 -0.08299 0.27849 26 1PZ 0.01254 -0.00509 -0.01089 0.06213 0.00328 27 12 H 1S 0.11315 0.21068 -0.07934 -0.01918 -0.28969 28 13 H 1S 0.11893 0.19659 -0.08214 -0.05942 -0.27198 29 14 C 1S 0.27702 0.50626 0.11909 -0.12786 0.40906 30 1PX 0.04599 -0.04465 0.03275 0.05727 -0.03723 31 1PY -0.06279 -0.14405 0.08523 0.08324 0.27844 32 1PZ 0.01253 -0.00511 0.01093 0.06215 -0.00315 33 15 H 1S 0.11894 0.19666 0.08199 -0.05929 0.27200 34 16 H 1S 0.11320 0.21073 0.07920 -0.01899 0.28974 6 7 8 9 10 O O O O O Eigenvalues -- -0.65651 -0.61925 -0.58825 -0.53049 -0.51235 1 1 C 1S 0.23977 0.06003 -0.00918 -0.00422 0.02865 2 1PX -0.14983 0.01604 -0.08291 -0.24108 -0.00982 3 1PY -0.11940 -0.34615 -0.09882 -0.04843 -0.04963 4 1PZ 0.25300 -0.15528 0.15887 0.30674 0.14762 5 2 H 1S 0.18743 0.26305 0.05772 0.03522 0.03433 6 3 H 1S 0.24395 -0.14802 0.10469 0.23689 0.10495 7 4 C 1S -0.23980 0.06008 -0.00917 -0.00424 0.02885 8 1PX 0.15004 0.01514 -0.08306 -0.24107 -0.00968 9 1PY -0.11901 0.34628 0.09860 0.04807 0.04843 10 1PZ -0.25307 -0.15536 0.15886 0.30679 0.14788 11 5 H 1S -0.18738 0.26316 0.05768 0.03534 0.03346 12 6 H 1S -0.24399 -0.14804 0.10467 0.23682 0.10543 13 7 C 1S 0.28063 0.00133 0.02506 -0.01992 -0.01971 14 1PX 0.07027 0.13001 0.20767 0.18678 0.13991 15 1PY 0.16674 0.29737 -0.03777 -0.28594 0.05533 16 1PZ -0.11745 -0.23172 -0.13216 -0.16025 -0.07052 17 8 H 1S 0.25964 0.24396 0.13824 0.04727 0.10195 18 9 C 1S -0.28061 0.00138 0.02502 -0.01991 -0.01983 19 1PX -0.07065 0.13073 0.20763 0.18613 0.14047 20 1PY 0.16655 -0.29713 0.03823 0.28634 -0.05506 21 1PZ 0.11729 -0.23163 -0.13215 -0.16021 -0.07102 22 10 H 1S -0.25956 0.24398 0.13824 0.04724 0.10234 23 11 C 1S -0.14374 0.01045 -0.00302 -0.02072 0.02206 24 1PX 0.03173 -0.00556 -0.20042 0.11028 0.11520 25 1PY 0.09368 -0.09566 -0.04487 -0.19055 0.56159 26 1PZ 0.04970 -0.13624 0.42608 -0.22186 -0.02972 27 12 H 1S -0.07769 -0.02107 0.28216 -0.07459 -0.25526 28 13 H 1S -0.12468 0.11912 -0.24211 0.19864 -0.17012 29 14 C 1S 0.14377 0.01031 -0.00308 -0.02074 0.02212 30 1PX -0.03191 -0.00571 -0.20040 0.10978 0.11638 31 1PY 0.09359 0.09560 0.04425 0.19086 -0.56132 32 1PZ -0.04967 -0.13623 0.42620 -0.22183 -0.02990 33 15 H 1S 0.12469 0.11906 -0.24218 0.19864 -0.17014 34 16 H 1S 0.07764 -0.02122 0.28215 -0.07457 -0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46225 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.05077 -0.00780 0.05258 0.00576 0.01057 2 1PX 0.08645 0.31108 0.11869 0.07489 0.10589 3 1PY 0.48481 0.04731 -0.01032 -0.32990 -0.05652 4 1PZ 0.11756 0.23089 -0.29113 -0.03776 -0.23668 5 2 H 1S -0.34729 -0.08593 0.05230 0.26982 0.06240 6 3 H 1S 0.18673 0.09434 -0.19895 -0.15883 -0.18429 7 4 C 1S -0.05070 -0.00626 -0.05280 0.00569 -0.01050 8 1PX -0.08817 0.31448 -0.10892 0.07356 -0.10645 9 1PY 0.48466 -0.04539 -0.01233 0.32993 -0.05739 10 1PZ -0.11768 0.22188 0.29826 -0.03707 0.23647 11 5 H 1S 0.34743 -0.08381 -0.05525 0.26963 -0.06283 12 6 H 1S -0.18664 0.08814 0.20197 -0.15821 0.18459 13 7 C 1S -0.06372 0.02200 0.06589 0.04700 0.02023 14 1PX 0.14267 0.28094 0.25554 0.04294 0.14668 15 1PY 0.00412 0.18450 0.02879 -0.38707 -0.00501 16 1PZ -0.20160 0.27912 -0.20257 0.19802 -0.13820 17 8 H 1S 0.12699 0.05043 0.27362 -0.22214 0.16212 18 9 C 1S 0.06366 0.02412 -0.06525 0.04686 -0.02038 19 1PX -0.14294 0.28852 -0.24688 0.04139 -0.14754 20 1PY 0.00396 -0.18458 0.02201 0.38722 -0.00577 21 1PZ 0.20097 0.27344 0.21073 0.19861 0.13702 22 10 H 1S -0.12685 0.05835 -0.27162 -0.22289 -0.16174 23 11 C 1S 0.02229 0.00998 0.00125 0.00358 0.00032 24 1PX 0.00014 -0.30492 0.11471 -0.16858 -0.15855 25 1PY -0.00275 -0.03434 -0.00222 0.10838 -0.00126 26 1PZ 0.04570 -0.18529 -0.27259 -0.04914 0.37586 27 12 H 1S 0.03461 0.02834 -0.20499 -0.00861 0.28246 28 13 H 1S -0.02490 0.08833 0.20117 -0.03144 -0.27948 29 14 C 1S -0.02231 0.01008 -0.00092 0.00356 -0.00039 30 1PX 0.00065 -0.30110 -0.12375 -0.16809 0.15902 31 1PY -0.00425 0.03385 -0.00146 -0.10875 -0.00067 32 1PZ -0.04529 -0.19428 0.26679 -0.04955 -0.37555 33 15 H 1S 0.02417 0.09509 -0.19828 -0.03114 0.27935 34 16 H 1S -0.03527 0.02139 0.20575 -0.00904 -0.28246 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32534 0.01730 0.03067 0.09825 1 1 C 1S -0.05752 -0.04455 -0.08133 -0.01825 -0.04930 2 1PX 0.46809 0.03603 0.47990 -0.03002 0.34808 3 1PY -0.15915 -0.03853 -0.14387 -0.00655 -0.09759 4 1PZ 0.26476 -0.04222 0.28386 -0.02145 0.18006 5 2 H 1S 0.04125 0.00887 0.00719 -0.00181 -0.02115 6 3 H 1S -0.00642 -0.09715 0.01206 -0.07276 0.01731 7 4 C 1S 0.05752 -0.04442 -0.08123 0.01814 0.04923 8 1PX -0.46791 0.03459 0.47972 0.03049 -0.34782 9 1PY -0.16057 0.03811 0.14519 -0.00628 -0.09857 10 1PZ -0.26435 -0.04280 0.28362 0.02172 -0.17990 11 5 H 1S -0.04130 0.00869 0.00707 0.00187 0.02128 12 6 H 1S 0.00675 -0.09701 0.01199 0.07273 -0.01733 13 7 C 1S 0.00047 0.00636 -0.00426 -0.01673 0.05360 14 1PX -0.20712 0.34142 -0.22879 -0.34363 0.30379 15 1PY -0.03547 0.02211 -0.04756 -0.00969 0.00327 16 1PZ -0.25458 0.29615 -0.20895 -0.29248 0.29856 17 8 H 1S 0.05376 -0.00655 -0.03356 0.01096 -0.00101 18 9 C 1S -0.00050 0.00634 -0.00423 0.01674 -0.05363 19 1PX 0.20617 0.34185 -0.22913 0.34333 -0.30369 20 1PY -0.03501 -0.02138 0.04704 -0.00881 0.00252 21 1PZ 0.25379 0.29704 -0.20929 0.29242 -0.29871 22 10 H 1S -0.05364 -0.00681 -0.03351 -0.01094 0.00097 23 11 C 1S 0.02544 0.07523 0.04533 0.07020 0.05852 24 1PX -0.21830 0.47702 0.21374 0.48729 0.34836 25 1PY -0.02280 -0.09960 -0.04189 -0.06987 -0.05597 26 1PZ -0.10947 0.18608 0.09081 0.19744 0.14668 27 12 H 1S 0.05206 0.01023 0.04851 -0.04313 0.00068 28 13 H 1S 0.07573 0.02353 0.04276 -0.03124 -0.00189 29 14 C 1S -0.02571 0.07503 0.04533 -0.07004 -0.05843 30 1PX 0.21715 0.47763 0.21418 -0.48707 -0.34831 31 1PY -0.02261 0.10047 0.04241 -0.07072 -0.05659 32 1PZ 0.10884 0.18599 0.09092 -0.19712 -0.14649 33 15 H 1S -0.07578 0.02352 0.04276 0.03134 0.00197 34 16 H 1S -0.05202 0.00994 0.04847 0.04301 -0.00083 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20971 0.21010 0.21629 1 1 C 1S 0.03959 -0.14414 -0.02925 -0.01835 0.14537 2 1PX 0.12961 -0.22015 -0.00106 -0.00903 0.10882 3 1PY 0.22620 -0.08962 0.00195 -0.03983 0.40432 4 1PZ -0.02699 0.31166 -0.00564 -0.01820 0.07965 5 2 H 1S 0.24698 0.04558 0.02660 -0.02829 0.29834 6 3 H 1S -0.07529 -0.20563 0.01969 0.03832 -0.28591 7 4 C 1S -0.03955 -0.14412 0.02916 -0.01867 0.14501 8 1PX -0.13022 -0.22029 0.00105 -0.00923 0.10962 9 1PY 0.22580 0.08913 0.00194 0.03981 -0.40384 10 1PZ 0.02700 0.31186 0.00551 -0.01824 0.08006 11 5 H 1S -0.24692 0.04561 -0.02654 -0.02803 0.29847 12 6 H 1S 0.07519 -0.20579 -0.01954 0.03851 -0.28597 13 7 C 1S -0.14340 0.07216 0.00627 0.02405 -0.24164 14 1PX -0.05774 -0.29676 -0.00659 -0.00114 0.07221 15 1PY 0.56913 0.06194 -0.03702 0.01725 -0.15075 16 1PZ 0.04730 0.29532 -0.00633 0.00457 -0.06954 17 8 H 1S -0.11078 0.31085 0.01449 -0.02079 0.16609 18 9 C 1S 0.14335 0.07209 -0.00625 0.02390 -0.24240 19 1PX 0.05647 -0.29673 0.00673 -0.00111 0.07219 20 1PY 0.56928 -0.06260 -0.03704 -0.01706 0.15070 21 1PZ -0.04736 0.29511 0.00632 0.00448 -0.06968 22 10 H 1S 0.11085 0.31080 -0.01455 -0.02062 0.16635 23 11 C 1S 0.01089 0.00312 0.20505 -0.02559 0.01618 24 1PX 0.00018 0.01142 0.06806 0.17234 0.00042 25 1PY 0.02360 -0.00184 0.62763 0.01947 -0.01637 26 1PZ 0.00045 -0.00452 0.02480 -0.39928 -0.04756 27 12 H 1S 0.00909 0.00536 0.16688 0.41193 0.02773 28 13 H 1S 0.00325 -0.00748 0.16545 -0.36633 -0.06326 29 14 C 1S -0.01088 0.00308 -0.20522 -0.02426 0.01621 30 1PX -0.00024 0.01141 -0.06829 0.17241 0.00046 31 1PY 0.02361 0.00190 0.62734 -0.02309 0.01604 32 1PZ -0.00049 -0.00453 -0.02719 -0.39921 -0.04743 33 15 H 1S -0.00330 -0.00747 -0.16786 -0.36517 -0.06303 34 16 H 1S -0.00906 0.00536 -0.16416 0.41295 0.02784 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22903 0.23496 0.23825 1 1 C 1S 0.21344 0.16614 0.39969 0.00848 -0.18685 2 1PX 0.23207 -0.01967 -0.04564 0.01076 0.05022 3 1PY 0.03883 0.11585 -0.14232 -0.01501 0.36992 4 1PZ -0.34128 0.15109 0.14507 0.01133 0.00770 5 2 H 1S -0.14878 0.00191 -0.38404 0.00003 0.43445 6 3 H 1S 0.20140 -0.31367 -0.32164 0.00273 0.02482 7 4 C 1S -0.21348 -0.16725 0.39974 -0.00797 0.18629 8 1PX -0.23206 0.01936 -0.04599 -0.01089 -0.05124 9 1PY 0.03889 0.11580 0.14282 -0.01493 0.36965 10 1PZ 0.34128 -0.15151 0.14463 -0.01096 -0.00789 11 5 H 1S 0.14828 -0.00113 -0.38460 -0.00046 -0.43397 12 6 H 1S -0.20109 0.31464 -0.32107 -0.00332 -0.02444 13 7 C 1S 0.35255 0.34027 -0.00591 -0.07333 0.15155 14 1PX -0.24859 0.13172 0.05852 -0.04255 -0.07837 15 1PY 0.03103 -0.05522 -0.03347 -0.00499 -0.28445 16 1PZ 0.17392 -0.15559 -0.08074 0.07033 0.10169 17 8 H 1S -0.04855 -0.39975 -0.05211 0.11399 0.11017 18 9 C 1S -0.35224 -0.34012 -0.00699 0.07358 -0.15128 19 1PX 0.24857 -0.13189 0.05797 0.04273 0.07901 20 1PY 0.03137 -0.05566 0.03315 -0.00506 -0.28453 21 1PZ -0.17388 0.15587 -0.08014 -0.07056 -0.10157 22 10 H 1S 0.04822 0.39986 -0.05090 -0.11442 -0.11042 23 11 C 1S 0.00700 0.08877 0.09897 0.47094 -0.02721 24 1PX -0.01918 -0.03846 -0.02238 -0.13214 -0.00486 25 1PY 0.00761 0.02384 -0.06791 0.03088 -0.04036 26 1PZ -0.00269 0.01451 -0.01949 0.06212 0.02903 27 12 H 1S -0.00310 -0.07147 -0.07810 -0.40779 -0.02288 28 13 H 1S -0.00425 -0.03578 -0.10327 -0.25324 0.01904 29 14 C 1S -0.00707 -0.08898 0.09946 -0.47071 0.02731 30 1PX 0.01914 0.03838 -0.02262 0.13187 0.00491 31 1PY 0.00758 0.02378 0.06793 0.03133 -0.04024 32 1PZ 0.00286 -0.01435 -0.01953 -0.06230 -0.02906 33 15 H 1S 0.00449 0.03610 -0.10368 0.25294 -0.01914 34 16 H 1S 0.00301 0.07151 -0.07846 0.40762 0.02277 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09236 0.00430 0.10143 -0.31183 2 1PX 0.12700 0.00321 -0.04645 0.02377 3 1PY -0.14292 0.02466 0.01070 -0.08949 4 1PZ -0.22868 0.01217 0.05683 -0.17377 5 2 H 1S -0.19903 0.02244 -0.06199 0.10437 6 3 H 1S 0.17204 -0.01987 -0.12797 0.38460 7 4 C 1S 0.09237 0.00162 0.10178 0.31160 8 1PX 0.12646 -0.00601 -0.04614 -0.02341 9 1PY 0.14342 0.02410 -0.01206 -0.08957 10 1PZ -0.22885 -0.00885 0.05742 0.17354 11 5 H 1S -0.19927 -0.02612 -0.06092 -0.10420 12 6 H 1S 0.17213 0.01244 -0.12901 -0.38427 13 7 C 1S -0.29817 0.01311 0.01744 0.06274 14 1PX -0.06786 -0.00928 0.03888 0.19784 15 1PY -0.24360 -0.02327 0.01579 0.05214 16 1PZ 0.12830 0.01333 -0.02918 -0.26117 17 8 H 1S 0.39644 0.00961 -0.05193 -0.28358 18 9 C 1S -0.29817 -0.01201 0.01810 -0.06287 19 1PX -0.06829 0.01157 0.03820 -0.19807 20 1PY 0.24326 -0.02416 -0.01446 0.05183 21 1PZ 0.12797 -0.01499 -0.02822 0.26119 22 10 H 1S 0.39613 -0.01266 -0.05117 0.28376 23 11 C 1S -0.04519 0.09704 -0.36205 0.06485 24 1PX 0.00375 0.16573 0.04726 0.01047 25 1PY 0.03344 0.01333 0.27266 -0.01625 26 1PZ 0.00754 -0.44948 0.06063 0.00079 27 12 H 1S 0.04094 0.28058 0.32333 -0.05579 28 13 H 1S 0.04584 -0.41525 0.38632 -0.05702 29 14 C 1S -0.04555 -0.11774 -0.35598 -0.06475 30 1PX 0.00389 -0.16260 0.05719 -0.01045 31 1PY -0.03342 -0.00291 -0.27292 -0.01618 32 1PZ 0.00747 0.45235 0.03439 -0.00087 33 15 H 1S 0.04604 0.43689 0.36181 0.05687 34 16 H 1S 0.04125 -0.26156 0.33910 0.05573 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03118 0.98523 3 1PY -0.03051 -0.00307 1.08812 4 1PZ 0.03540 -0.02444 0.04792 1.07116 5 2 H 1S 0.55284 -0.07150 -0.80688 -0.10552 0.86535 6 3 H 1S 0.55218 -0.24752 0.30620 0.70757 -0.00631 7 4 C 1S -0.03373 0.04137 -0.02937 0.01851 0.01342 8 1PX 0.04138 -0.22933 0.07185 -0.12806 -0.01323 9 1PY 0.02950 -0.07249 0.02691 -0.04476 -0.00997 10 1PZ 0.01853 -0.12797 0.04437 -0.11511 -0.00220 11 5 H 1S 0.01342 -0.01322 0.00993 -0.00218 0.00219 12 6 H 1S 0.00452 -0.00087 0.01640 0.00242 0.00059 13 7 C 1S -0.00276 -0.00238 -0.01312 -0.00890 0.04892 14 1PX -0.00709 0.00221 -0.01878 -0.01477 0.00317 15 1PY 0.00748 0.02563 0.01555 -0.00071 -0.06704 16 1PZ -0.01580 -0.02079 -0.00118 -0.01489 0.00972 17 8 H 1S 0.03982 0.05910 0.02677 -0.01998 -0.01274 18 9 C 1S 0.29854 0.33371 0.25657 -0.27029 -0.01343 19 1PX -0.36391 0.19706 -0.34371 0.51654 0.01606 20 1PY -0.23927 -0.30624 -0.06737 0.18132 0.00252 21 1PZ 0.25165 0.62766 0.12858 0.07727 -0.00263 22 10 H 1S -0.01270 -0.01419 -0.00704 0.02011 -0.01992 23 11 C 1S 0.01374 -0.10902 0.04807 -0.06670 -0.00499 24 1PX 0.13447 -0.39970 0.14840 -0.22198 -0.00261 25 1PY -0.01932 0.08541 -0.01705 0.04970 -0.00104 26 1PZ 0.04810 -0.17397 0.05775 -0.09439 -0.00026 27 12 H 1S -0.00047 -0.02480 0.00034 -0.01254 0.00679 28 13 H 1S 0.00669 -0.01393 0.00269 -0.01083 0.00619 29 14 C 1S -0.00427 -0.00867 -0.00409 -0.01255 0.00904 30 1PX -0.03246 0.00872 -0.00742 -0.01819 -0.00537 31 1PY -0.00094 -0.02251 0.01012 -0.01459 -0.01367 32 1PZ -0.01400 0.00308 -0.00284 -0.00980 -0.00212 33 15 H 1S 0.00883 -0.03344 0.01336 -0.01844 -0.00233 34 16 H 1S 0.00896 -0.03435 0.01410 -0.02078 -0.00198 6 7 8 9 10 6 3 H 1S 0.85079 7 4 C 1S 0.00452 1.12398 8 1PX -0.00085 -0.03120 0.98517 9 1PY -0.01640 0.03046 0.00282 1.08812 10 1PZ 0.00241 0.03545 -0.02434 -0.04796 1.07115 11 5 H 1S 0.00060 0.55287 -0.07362 0.80664 -0.10574 12 6 H 1S 0.04878 0.55219 -0.24654 -0.30669 0.70771 13 7 C 1S -0.01652 0.29854 0.33420 -0.25583 -0.27038 14 1PX -0.03882 -0.36430 0.19601 0.34449 0.51684 15 1PY 0.01703 0.23851 0.30689 -0.06592 -0.18026 16 1PZ -0.03438 0.25179 0.62783 -0.12710 0.07687 17 8 H 1S 0.00758 -0.01270 -0.01418 0.00701 0.02011 18 9 C 1S 0.00166 -0.00276 -0.00243 0.01311 -0.00891 19 1PX 0.02994 -0.00707 0.00225 0.01873 -0.01476 20 1PY 0.00611 -0.00750 -0.02566 0.01553 0.00068 21 1PZ 0.00068 -0.01581 -0.02076 0.00112 -0.01487 22 10 H 1S 0.07759 0.03984 0.05910 -0.02664 -0.02004 23 11 C 1S 0.00534 -0.00427 -0.00869 0.00407 -0.01254 24 1PX 0.02228 -0.03243 0.00862 0.00736 -0.01820 25 1PY 0.00135 0.00089 0.02248 0.01020 0.01453 26 1PZ 0.01242 -0.01400 0.00306 0.00283 -0.00979 27 12 H 1S 0.00608 0.00897 -0.03438 -0.01421 -0.02079 28 13 H 1S 0.00102 0.00881 -0.03338 -0.01344 -0.01840 29 14 C 1S -0.00850 0.01368 -0.10883 -0.04832 -0.06661 30 1PX -0.05386 0.13437 -0.39936 -0.14938 -0.22176 31 1PY -0.00740 0.01954 -0.08613 -0.01757 -0.05009 32 1PZ -0.01927 0.04801 -0.17372 -0.05812 -0.09424 33 15 H 1S 0.00253 0.00667 -0.01393 -0.00273 -0.01084 34 16 H 1S 0.00585 -0.00044 -0.02489 -0.00043 -0.01253 11 12 13 14 15 11 5 H 1S 0.86534 12 6 H 1S -0.00635 0.85079 13 7 C 1S -0.01343 0.00167 1.10055 14 1PX 0.01604 0.02993 0.05273 1.00952 15 1PY -0.00250 -0.00604 0.02903 0.02693 0.99314 16 1PZ -0.00266 0.00067 -0.03463 -0.00521 -0.02306 17 8 H 1S -0.01992 0.07759 0.56719 0.42511 0.38048 18 9 C 1S 0.04892 -0.01652 0.28492 0.01709 -0.48755 19 1PX 0.00300 -0.03877 0.01597 0.36961 -0.01239 20 1PY 0.06705 -0.01713 0.48761 0.01476 -0.64802 21 1PZ 0.00971 -0.03438 0.03082 0.24241 -0.01618 22 10 H 1S -0.01275 0.00758 -0.01954 -0.00766 0.01994 23 11 C 1S 0.00902 -0.00851 -0.00625 0.03934 0.00583 24 1PX -0.00545 -0.05382 -0.01329 0.21604 0.02341 25 1PY 0.01365 0.00729 0.00011 -0.02910 -0.00579 26 1PZ -0.00214 -0.01928 -0.00548 0.08639 0.01118 27 12 H 1S -0.00197 0.00585 0.00204 -0.00866 -0.00213 28 13 H 1S -0.00232 0.00253 0.00161 -0.00248 0.00098 29 14 C 1S -0.00497 0.00532 -0.00182 0.02102 0.00431 30 1PX -0.00255 0.02226 -0.00220 -0.00770 0.00047 31 1PY 0.00106 -0.00132 -0.00069 0.02389 0.00601 32 1PZ -0.00023 0.01237 0.00571 0.00269 0.00784 33 15 H 1S 0.00620 0.00103 0.00072 0.02826 0.00432 34 16 H 1S 0.00681 0.00610 0.00801 0.03156 0.00798 16 17 18 19 20 16 1PZ 1.05070 17 8 H 1S -0.56416 0.86250 18 9 C 1S 0.03092 -0.01954 1.10056 19 1PX 0.24224 -0.00762 0.05281 1.00959 20 1PY 0.01691 -0.01995 -0.02893 -0.02692 0.99302 21 1PZ 0.31144 -0.01000 -0.03459 -0.00528 0.02303 22 10 H 1S -0.00999 -0.01511 0.56719 0.42615 -0.37962 23 11 C 1S 0.02949 0.00346 -0.00182 0.02103 -0.00425 24 1PX 0.17245 0.00329 -0.00221 -0.00765 -0.00049 25 1PY -0.02446 -0.00006 0.00069 -0.02390 0.00595 26 1PZ 0.06749 0.00160 0.00570 0.00269 -0.00782 27 12 H 1S -0.00720 0.00247 0.00801 0.03158 -0.00790 28 13 H 1S -0.00104 0.00308 0.00072 0.02824 -0.00425 29 14 C 1S 0.02367 0.00421 -0.00624 0.03928 -0.00573 30 1PX -0.01322 0.02530 -0.01331 0.21606 -0.02290 31 1PY 0.02095 0.00145 -0.00014 0.02953 -0.00576 32 1PZ 0.00322 0.00861 -0.00548 0.08630 -0.01097 33 15 H 1S 0.02081 0.00670 0.00161 -0.00246 -0.00099 34 16 H 1S 0.03349 0.00015 0.00203 -0.00863 0.00211 21 22 23 24 25 21 1PZ 1.05069 22 10 H 1S -0.56395 0.86250 23 11 C 1S 0.02368 0.00421 1.11901 24 1PX -0.01316 0.02526 -0.01099 1.02277 25 1PY -0.02097 -0.00140 -0.05840 0.00966 1.02276 26 1PZ 0.00320 0.00861 -0.00606 -0.03903 0.00809 27 12 H 1S 0.03352 0.00014 0.55473 -0.38383 -0.39908 28 13 H 1S 0.02080 0.00670 0.55444 0.14515 -0.39627 29 14 C 1S 0.02946 0.00346 0.30559 0.07338 0.49441 30 1PX 0.17253 0.00330 0.07461 0.66167 -0.05043 31 1PY 0.02480 0.00007 -0.49424 0.05312 -0.64641 32 1PZ 0.06745 0.00160 0.03024 0.22491 -0.02004 33 15 H 1S -0.00103 0.00308 -0.00745 -0.01683 -0.01205 34 16 H 1S -0.00717 0.00246 -0.00971 -0.01897 -0.01502 26 27 28 29 30 26 1PZ 1.11574 27 12 H 1S 0.59487 0.86256 28 13 H 1S -0.69510 -0.01058 0.85614 29 14 C 1S 0.03037 -0.00971 -0.00745 1.11901 30 1PX 0.22513 -0.01909 -0.01686 -0.01120 1.02290 31 1PY 0.02025 0.01498 0.01201 0.05836 -0.00960 32 1PZ 0.19377 -0.01898 0.00265 -0.00607 -0.03902 33 15 H 1S 0.00264 0.07692 -0.02617 0.55446 0.14417 34 16 H 1S -0.01897 -0.02605 0.07693 0.55474 -0.38429 31 32 33 34 31 1PY 1.02276 32 1PZ -0.00820 1.11571 33 15 H 1S 0.39685 -0.69495 0.85613 34 16 H 1S 0.39807 0.59524 -0.01059 0.86256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98523 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85079 7 4 C 1S 0.00000 1.12398 8 1PX 0.00000 0.00000 0.98517 9 1PY 0.00000 0.00000 0.00000 1.08812 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86534 12 6 H 1S 0.00000 0.85079 13 7 C 1S 0.00000 0.00000 1.10055 14 1PX 0.00000 0.00000 0.00000 1.00952 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99314 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05070 17 8 H 1S 0.00000 0.86250 18 9 C 1S 0.00000 0.00000 1.10056 19 1PX 0.00000 0.00000 0.00000 1.00959 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99302 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05069 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02277 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11574 27 12 H 1S 0.00000 0.86256 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02290 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00000 1.11571 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98523 3 1PY 1.08812 4 1PZ 1.07116 5 2 H 1S 0.86535 6 3 H 1S 0.85079 7 4 C 1S 1.12398 8 1PX 0.98517 9 1PY 1.08812 10 1PZ 1.07115 11 5 H 1S 0.86534 12 6 H 1S 0.85079 13 7 C 1S 1.10055 14 1PX 1.00952 15 1PY 0.99314 16 1PZ 1.05070 17 8 H 1S 0.86250 18 9 C 1S 1.10056 19 1PX 1.00959 20 1PY 0.99302 21 1PZ 1.05069 22 10 H 1S 0.86250 23 11 C 1S 1.11901 24 1PX 1.02277 25 1PY 1.02276 26 1PZ 1.11574 27 12 H 1S 0.86256 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02290 31 1PY 1.02276 32 1PZ 1.11571 33 15 H 1S 0.85613 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268479 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865349 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850787 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268423 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865341 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850790 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153919 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153858 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862504 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280289 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862564 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856137 0.000000 0.000000 0.000000 14 C 0.000000 4.280378 0.000000 0.000000 15 H 0.000000 0.000000 0.856130 0.000000 16 H 0.000000 0.000000 0.000000 0.862555 Mulliken charges: 1 1 C -0.268479 2 H 0.134651 3 H 0.149213 4 C -0.268423 5 H 0.134659 6 H 0.149210 7 C -0.153919 8 H 0.137503 9 C -0.153858 10 H 0.137496 11 C -0.280289 12 H 0.137436 13 H 0.143863 14 C -0.280378 15 H 0.143870 16 H 0.137445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015385 4 C 0.015447 7 C -0.016416 9 C -0.016362 11 C 0.001010 14 C 0.000937 APT charges: 1 1 C -0.268479 2 H 0.134651 3 H 0.149213 4 C -0.268423 5 H 0.134659 6 H 0.149210 7 C -0.153919 8 H 0.137503 9 C -0.153858 10 H 0.137496 11 C -0.280289 12 H 0.137436 13 H 0.143863 14 C -0.280378 15 H 0.143870 16 H 0.137445 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015385 4 C 0.015447 7 C -0.016416 9 C -0.016362 11 C 0.001010 14 C 0.000937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5311 Y= -0.0005 Z= 0.1476 Tot= 0.5513 N-N= 1.440439945061D+02 E-N=-2.461380534723D+02 KE=-2.102699689172D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057635 -1.075178 2 O -0.952676 -0.971441 3 O -0.926223 -0.941262 4 O -0.805971 -0.818327 5 O -0.751838 -0.777571 6 O -0.656508 -0.680210 7 O -0.619251 -0.613074 8 O -0.588254 -0.586497 9 O -0.530492 -0.499585 10 O -0.512350 -0.489806 11 O -0.501748 -0.505156 12 O -0.462251 -0.453796 13 O -0.461046 -0.480577 14 O -0.440230 -0.447719 15 O -0.429251 -0.457714 16 O -0.327539 -0.360848 17 O -0.325344 -0.354736 18 V 0.017301 -0.260084 19 V 0.030672 -0.254564 20 V 0.098254 -0.218329 21 V 0.184949 -0.168044 22 V 0.193658 -0.188130 23 V 0.209706 -0.151704 24 V 0.210102 -0.237064 25 V 0.216290 -0.211603 26 V 0.218229 -0.178902 27 V 0.224917 -0.243674 28 V 0.229026 -0.244548 29 V 0.234963 -0.245856 30 V 0.238252 -0.189002 31 V 0.239730 -0.207073 32 V 0.244458 -0.201761 33 V 0.244622 -0.228573 34 V 0.249277 -0.209657 Total kinetic energy from orbitals=-2.102699689172D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.468 -0.013 60.158 -7.654 -0.008 24.967 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084319 0.000008851 0.000006393 2 1 -0.000037355 0.000014329 -0.000023214 3 1 0.000003011 0.000021441 0.000011481 4 6 0.000044032 -0.000015608 -0.000014468 5 1 0.000001838 0.000003767 0.000003645 6 1 -0.000001889 -0.000006354 0.000002679 7 6 -0.000015656 0.000094406 0.000032883 8 1 -0.000002460 -0.000001192 -0.000004662 9 6 -0.000036625 -0.000092201 0.000042262 10 1 -0.000006946 -0.000001736 -0.000006651 11 6 -0.000075822 0.000030348 -0.000044287 12 1 0.000053522 -0.000008068 0.000014311 13 1 -0.000004646 0.000002773 -0.000003489 14 6 0.000000206 -0.000053653 -0.000019609 15 1 -0.000000803 -0.000001406 -0.000003078 16 1 -0.000004726 0.000004302 0.000005805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094406 RMS 0.000032143 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 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337269 -1.405236 0.509371 2 1 0 0.237557 -2.477548 0.401881 3 1 0 0.051387 -1.044470 1.493293 4 6 0 0.334424 1.405834 0.509449 5 1 0 0.231703 2.477788 0.401497 6 1 0 0.049761 1.044421 1.493510 7 6 0 1.234501 0.700932 -0.283100 8 1 0 1.823753 1.227308 -1.033256 9 6 0 1.236080 -0.698448 -0.282976 10 1 0 1.826785 -1.223612 -1.032833 11 6 0 -1.466209 -0.699602 -0.243372 12 1 0 -2.020345 -1.246344 0.510019 13 1 0 -1.327641 -1.241656 -1.171606 14 6 0 -1.467788 0.696734 -0.243151 15 1 0 -1.330633 1.239428 -1.171210 16 1 0 -2.022253 1.242129 0.510903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082289 0.000000 3 H 1.086271 1.810954 0.000000 4 C 2.811072 3.886080 2.655570 0.000000 5 H 3.885956 4.955340 3.691996 1.082261 0.000000 6 H 2.655562 3.692044 2.088891 1.086292 1.811115 7 C 2.422598 3.400858 2.757129 1.391100 2.152090 8 H 3.394057 4.278037 3.832194 2.151723 2.481297 9 C 1.391124 2.152040 2.162952 2.422586 3.400845 10 H 2.151752 2.481211 3.092805 3.394078 4.278077 11 C 2.077757 2.545636 2.331959 2.870867 3.659859 12 H 2.362963 2.574039 2.302098 3.546687 4.353465 13 H 2.371575 2.540302 3.007040 3.549312 4.329027 14 C 2.871028 3.660647 2.890489 2.077787 2.544797 15 H 3.549718 4.330098 3.771703 2.371649 2.539259 16 H 3.546251 4.353691 3.239384 2.362357 2.572770 6 7 8 9 10 6 H 0.000000 7 C 2.162854 0.000000 8 H 3.092741 1.089507 0.000000 9 C 2.756963 1.399380 2.148678 0.000000 10 H 3.831997 2.148667 2.450922 1.089503 0.000000 11 C 2.890767 3.042516 3.893680 2.702579 3.426608 12 H 3.240401 3.874912 4.824701 3.396077 4.145035 13 H 3.771768 3.335815 4.005772 2.767202 3.157528 14 C 2.332345 2.702587 3.426370 3.042864 3.894295 15 H 3.007366 2.767423 3.157424 3.336516 4.006869 16 H 2.301706 3.395554 4.144443 3.874638 4.824738 11 12 13 14 15 11 C 0.000000 12 H 1.083324 0.000000 13 H 1.083810 1.818715 0.000000 14 C 1.396337 2.155954 2.153840 0.000000 15 H 2.153858 3.079171 2.481087 1.083799 0.000000 16 H 2.156023 2.488474 3.079369 1.083275 1.818749 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4146681 3.9043201 2.4733517 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1615551976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 4.046242 -2.872011 0.971660 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111563331137 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 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 -0.015725908 0.003661825 -0.003204115 2 1 -0.000296644 0.000219273 -0.000197313 3 1 0.001153986 -0.000400242 0.000490712 4 6 -0.015756086 -0.003697713 -0.003225830 5 1 -0.000254935 -0.000200687 -0.000169716 6 1 0.001146445 0.000418153 0.000480526 7 6 0.002126470 -0.005596278 -0.002574806 8 1 0.000438958 0.000180452 0.000563208 9 6 0.002090977 0.005603974 -0.002566932 10 1 0.000433222 -0.000182263 0.000560262 11 6 0.013925424 -0.008112690 0.005608611 12 1 -0.000742713 0.000314488 -0.000468841 13 1 -0.000862645 0.000322700 -0.000227607 14 6 0.013983679 0.008111948 0.005634325 15 1 -0.000859621 -0.000323342 -0.000226716 16 1 -0.000800610 -0.000319597 -0.000475769 ------------------------------------------------------------------- Cartesian Forces: Max 0.015756086 RMS 0.005043363 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 = 0.000020133 at pt 45 Maximum DWI gradient std dev = 0.028655939 at pt 33 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.26127 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319993 -1.401205 0.505589 2 1 0 0.234181 -2.475175 0.399490 3 1 0 0.066313 -1.049367 1.501951 4 6 0 0.317120 1.401777 0.505638 5 1 0 0.228782 2.475530 0.399381 6 1 0 0.064543 1.049445 1.502104 7 6 0 1.236789 0.694804 -0.285879 8 1 0 1.830122 1.230093 -1.025937 9 6 0 1.238335 -0.692313 -0.285758 10 1 0 1.833063 -1.226400 -1.025566 11 6 0 -1.450784 -0.708247 -0.237135 12 1 0 -2.031709 -1.243138 0.504825 13 1 0 -1.339180 -1.238319 -1.176136 14 6 0 -1.452322 0.705392 -0.236882 15 1 0 -1.342112 1.236064 -1.175707 16 1 0 -2.034089 1.238785 0.505514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082604 0.000000 3 H 1.086683 1.810118 0.000000 4 C 2.802984 3.879292 2.657753 0.000000 5 H 3.879262 4.950708 3.696884 1.082607 0.000000 6 H 2.657816 3.696956 2.098813 1.086682 1.810162 7 C 2.420783 3.394661 2.758348 1.404315 2.157925 8 H 3.398499 4.278771 3.833690 2.159716 2.479301 9 C 1.404318 2.157889 2.167262 2.420776 3.394678 10 H 2.159716 2.479244 3.088865 3.398527 4.278840 11 C 2.041442 2.523180 2.332888 2.851210 3.655479 12 H 2.357009 2.581331 2.330988 3.537312 4.353094 13 H 2.368034 2.547131 3.030390 3.541440 4.328213 14 C 2.851336 3.655854 2.899823 2.041375 2.522762 15 H 3.541827 4.328884 3.791663 2.368001 2.546544 16 H 3.537125 4.353136 3.261934 2.356852 2.580967 6 7 8 9 10 6 H 0.000000 7 C 2.167213 0.000000 8 H 3.088834 1.089158 0.000000 9 C 2.758253 1.387118 2.143297 0.000000 10 H 3.833569 2.143293 2.456494 1.089159 0.000000 11 C 2.900113 3.032158 3.891493 2.689606 3.416689 12 H 3.262634 3.881226 4.834651 3.409049 4.156783 13 H 3.791738 3.341428 4.019962 2.781093 3.175837 14 C 2.333094 2.689578 3.416484 3.032425 3.891992 15 H 3.030541 2.781274 3.175773 3.342058 4.020946 16 H 2.330944 3.408938 4.156627 3.881238 4.834895 11 12 13 14 15 11 C 0.000000 12 H 1.083553 0.000000 13 H 1.084045 1.818034 0.000000 14 C 1.413640 2.163929 2.161715 0.000000 15 H 2.161729 3.073463 2.474384 1.084043 0.000000 16 H 2.163956 2.481924 3.073579 1.083565 1.818061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4257249 3.9381712 2.4884678 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2388640273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000206 0.000001 0.000162 Rot= 1.000000 -0.000001 0.000050 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107321043910 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.60D-08 NDo= 51 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 -0.032838663 0.007828399 -0.007394866 2 1 -0.000509842 0.000408845 -0.000367178 3 1 0.002356876 -0.000862120 0.001118503 4 6 -0.032840761 -0.007883259 -0.007410483 5 1 -0.000491292 -0.000407196 -0.000357383 6 1 0.002347097 0.000868642 0.001115180 7 6 0.004043446 -0.010420375 -0.005144212 8 1 0.001039493 0.000452827 0.001250753 9 6 0.004008908 0.010429983 -0.005151688 10 1 0.001034168 -0.000450708 0.001246395 11 6 0.029439350 -0.016198288 0.012032042 12 1 -0.001740839 0.000636021 -0.000946445 13 1 -0.001764502 0.000635524 -0.000543280 14 6 0.029427999 0.016247932 0.012051231 15 1 -0.001761440 -0.000640051 -0.000542194 16 1 -0.001749999 -0.000646175 -0.000956375 ------------------------------------------------------------------- Cartesian Forces: Max 0.032840761 RMS 0.010488041 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 = 0.000013407 at pt 17 Maximum DWI gradient std dev = 0.010500430 at pt 17 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 0.52252 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302617 -1.397119 0.501568 2 1 0 0.231054 -2.472813 0.397221 3 1 0 0.080855 -1.054650 1.509503 4 6 0 0.299743 1.397661 0.501610 5 1 0 0.225745 2.473180 0.397159 6 1 0 0.079036 1.054766 1.509635 7 6 0 1.238899 0.689450 -0.288601 8 1 0 1.837054 1.233164 -1.017913 9 6 0 1.240429 -0.686954 -0.288484 10 1 0 1.839968 -1.229455 -1.017564 11 6 0 -1.435179 -0.716753 -0.230714 12 1 0 -2.043028 -1.239296 0.499217 13 1 0 -1.350096 -1.234478 -1.179959 14 6 0 -1.436724 0.713925 -0.230454 15 1 0 -1.353011 1.232194 -1.179526 16 1 0 -2.045454 1.234898 0.499870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083110 0.000000 3 H 1.087381 1.808568 0.000000 4 C 2.794781 3.872490 2.660374 0.000000 5 H 3.872471 4.945996 3.701876 1.083110 0.000000 6 H 2.660438 3.701944 2.109417 1.087384 1.808598 7 C 2.419662 3.389102 2.759734 1.417043 2.162971 8 H 3.403191 4.279732 3.834861 2.167795 2.477173 9 C 1.417042 2.162943 2.170845 2.419660 3.389120 10 H 2.167792 2.477128 3.084008 3.403222 4.279797 11 C 2.004762 2.500876 2.332571 2.831430 3.650830 12 H 2.350949 2.589096 2.359163 3.527339 4.352037 13 H 2.363354 2.553625 3.051748 3.532393 4.326350 14 C 2.831549 3.651131 2.908325 2.004677 2.500536 15 H 3.532770 4.326946 3.810053 2.363301 2.553126 16 H 3.527174 4.352028 3.283684 2.350840 2.588868 6 7 8 9 10 6 H 0.000000 7 C 2.170805 0.000000 8 H 3.083984 1.088720 0.000000 9 C 2.759647 1.376404 2.138897 0.000000 10 H 3.834747 2.138893 2.462620 1.088721 0.000000 11 C 2.908597 3.021829 3.889648 2.676397 3.407137 12 H 3.284329 3.887385 4.844562 3.421497 4.168738 13 H 3.810114 3.346477 4.034035 2.793802 3.194199 14 C 2.332726 2.676366 3.406952 3.022081 3.890113 15 H 3.051855 2.793978 3.194156 3.347089 4.034979 16 H 2.359138 3.421429 4.168638 3.887421 4.844806 11 12 13 14 15 11 C 0.000000 12 H 1.084127 0.000000 13 H 1.084594 1.816538 0.000000 14 C 1.430678 2.171427 2.169179 0.000000 15 H 2.169191 3.066360 2.466674 1.084595 0.000000 16 H 2.171435 2.474195 3.066459 1.084131 1.816551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4369810 3.9730213 2.5033749 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3253861806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000158 0.000000 0.000164 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100411224396 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.61D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.83D-08 NDo= 51 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 -0.046229993 0.011380892 -0.011319756 2 1 -0.000747498 0.000575056 -0.000537350 3 1 0.003177587 -0.001227331 0.001422708 4 6 -0.046221612 -0.011464727 -0.011331148 5 1 -0.000732372 -0.000573185 -0.000529980 6 1 0.003167562 0.001234788 0.001418209 7 6 0.004993957 -0.012395581 -0.006866903 8 1 0.001583938 0.000715753 0.001895228 9 6 0.004956923 0.012407354 -0.006876313 10 1 0.001578998 -0.000711991 0.001890781 11 6 0.041929073 -0.021882805 0.017411259 12 1 -0.002356391 0.000971163 -0.001329670 13 1 -0.002321908 0.000961198 -0.000668365 14 6 0.041902814 0.021955403 0.017422943 15 1 -0.002319177 -0.000967460 -0.000667591 16 1 -0.002361901 -0.000978527 -0.001334054 ------------------------------------------------------------------- Cartesian Forces: Max 0.046229993 RMS 0.014717478 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 = 0.000021081 at pt 28 Maximum DWI gradient std dev = 0.006516586 at pt 24 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.78377 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285145 -1.392760 0.497093 2 1 0 0.227476 -2.470238 0.394697 3 1 0 0.094650 -1.060046 1.515792 4 6 0 0.282276 1.393269 0.497132 5 1 0 0.222225 2.470612 0.394663 6 1 0 0.092790 1.060193 1.515905 7 6 0 1.240652 0.685101 -0.291124 8 1 0 1.844438 1.236569 -1.009132 9 6 0 1.242169 -0.682601 -0.291010 10 1 0 1.847333 -1.232841 -1.008801 11 6 0 -1.419220 -0.724809 -0.224040 12 1 0 -2.053425 -1.234904 0.493511 13 1 0 -1.360047 -1.230115 -1.182924 14 6 0 -1.420775 0.722009 -0.223777 15 1 0 -1.362951 1.227804 -1.182488 16 1 0 -2.055868 1.230477 0.494150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083868 0.000000 3 H 1.088455 1.806416 0.000000 4 C 2.786030 3.865254 2.663011 0.000000 5 H 3.865242 4.940853 3.706582 1.083870 0.000000 6 H 2.663073 3.706642 2.120240 1.088458 1.806437 7 C 2.419047 3.384235 2.761124 1.428753 2.166921 8 H 3.407855 4.280855 3.835549 2.175715 2.474890 9 C 1.428750 2.166897 2.173430 2.419049 3.384255 10 H 2.175712 2.474852 3.078202 3.407887 4.280918 11 C 1.967499 2.478097 2.330493 2.810949 3.645250 12 H 2.343894 2.595828 2.385342 3.516078 4.349620 13 H 2.357025 2.558715 3.070526 3.521641 4.322932 14 C 2.811062 3.645503 2.915191 1.967405 2.477807 15 H 3.522012 4.323481 3.826169 2.356963 2.558273 16 H 3.515924 4.349580 3.303782 2.343806 2.595677 6 7 8 9 10 6 H 0.000000 7 C 2.173392 0.000000 8 H 3.078179 1.088214 0.000000 9 C 2.761040 1.367703 2.135799 0.000000 10 H 3.835436 2.135796 2.469412 1.088215 0.000000 11 C 2.915444 3.011190 3.887780 2.662566 3.397692 12 H 3.304390 3.892687 4.853807 3.432412 4.180054 13 H 3.826215 3.350671 4.047648 2.804783 3.212103 14 C 2.330609 2.662535 3.397524 3.011432 3.888217 15 H 3.070602 2.804961 3.212082 3.351272 4.048563 16 H 2.385311 3.432366 4.179985 3.892736 4.854047 11 12 13 14 15 11 C 0.000000 12 H 1.085031 0.000000 13 H 1.085493 1.814175 0.000000 14 C 1.446820 2.178132 2.175877 0.000000 15 H 2.175888 3.057884 2.457921 1.085495 0.000000 16 H 2.178133 2.465382 3.057983 1.085035 1.814182 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4496514 4.0102825 2.5187392 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4330262166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000111 0.000000 0.000166 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916438223980E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-05 Max=7.84D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.17D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.13D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 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 -0.054789759 0.014194322 -0.014740964 2 1 -0.001016371 0.000722718 -0.000705219 3 1 0.003510857 -0.001450850 0.001372865 4 6 -0.054773469 -0.014295527 -0.014749749 5 1 -0.001003026 -0.000721777 -0.000699108 6 1 0.003500792 0.001458517 0.001368431 7 6 0.004823076 -0.011840567 -0.007516819 8 1 0.001974674 0.000928769 0.002426569 9 6 0.004787956 0.011852159 -0.007526679 10 1 0.001970374 -0.000923972 0.002422233 11 6 0.050500562 -0.024417552 0.021306604 12 1 -0.002518676 0.001264942 -0.001554532 13 1 -0.002457386 0.001249153 -0.000580507 14 6 0.050466027 0.024507259 0.021314422 15 1 -0.002454644 -0.001256058 -0.000580080 16 1 -0.002520988 -0.001271535 -0.001557468 ------------------------------------------------------------------- Cartesian Forces: Max 0.054789759 RMS 0.017428131 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 = 0.000018837 at pt 45 Maximum DWI gradient std dev = 0.004536108 at pt 35 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.04501 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267631 -1.388117 0.492144 2 1 0 0.223280 -2.467429 0.391843 3 1 0 0.107398 -1.065434 1.520698 4 6 0 0.264768 1.388593 0.492181 5 1 0 0.218074 2.467804 0.391829 6 1 0 0.105502 1.065609 1.520794 7 6 0 1.242017 0.681680 -0.293425 8 1 0 1.852141 1.240274 -0.999606 9 6 0 1.243523 -0.679176 -0.293314 10 1 0 1.855021 -1.236528 -0.999290 11 6 0 -1.402928 -0.732339 -0.217117 12 1 0 -2.062566 -1.230022 0.487872 13 1 0 -1.368762 -1.225276 -1.184935 14 6 0 -1.404495 0.729568 -0.216852 15 1 0 -1.371656 1.222940 -1.184499 16 1 0 -2.065014 1.225572 0.488502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084869 0.000000 3 H 1.089826 1.803699 0.000000 4 C 2.776711 3.857550 2.665495 0.000000 5 H 3.857543 4.935235 3.710844 1.084872 0.000000 6 H 2.665553 3.710897 2.131044 1.089830 1.803714 7 C 2.418802 3.379985 2.762392 1.439416 2.169855 8 H 3.412393 4.282099 3.835668 2.183387 2.472467 9 C 1.439412 2.169835 2.174998 2.418808 3.380008 10 H 2.183383 2.472438 3.071449 3.412426 4.282159 11 C 1.929732 2.454775 2.326378 2.789743 3.638596 12 H 2.335558 2.601055 2.408850 3.503376 4.345625 13 H 2.348807 2.561985 3.086267 3.509053 4.317763 14 C 2.789851 3.638811 2.920091 1.929632 2.454524 15 H 3.509417 4.318274 3.839576 2.348740 2.561589 16 H 3.503229 4.345559 3.321673 2.335481 2.600957 6 7 8 9 10 6 H 0.000000 7 C 2.174962 0.000000 8 H 3.071428 1.087644 0.000000 9 C 2.762310 1.360857 2.133906 0.000000 10 H 3.835554 2.133903 2.476804 1.087645 0.000000 11 C 2.920327 3.000168 3.885739 2.648082 3.388250 12 H 3.322253 3.896832 4.862086 3.441498 4.190368 13 H 3.839607 3.353720 4.060480 2.813761 3.229144 14 C 2.326462 2.648052 3.388097 3.000402 3.886154 15 H 3.086318 2.813941 3.229141 3.354314 4.061371 16 H 2.408808 3.441465 4.190320 3.896886 4.862318 11 12 13 14 15 11 C 0.000000 12 H 1.086195 0.000000 13 H 1.086659 1.810986 0.000000 14 C 1.461908 2.183961 2.181715 0.000000 15 H 2.181724 3.048147 2.448218 1.086662 0.000000 16 H 2.183958 2.455595 3.048248 1.086200 1.810990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4641075 4.0502722 2.5347235 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5655828357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000064 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817706638496E-01 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.50D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.36D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.47D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.55D-09 Max=5.88D-08 NDo= 51 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 -0.059518522 0.016285800 -0.017586706 2 1 -0.001294931 0.000846441 -0.000866549 3 1 0.003472674 -0.001550873 0.001109492 4 6 -0.059495566 -0.016396443 -0.017593310 5 1 -0.001282992 -0.000846487 -0.000861383 6 1 0.003462853 0.001558108 0.001105406 7 6 0.003936593 -0.010029510 -0.007424479 8 1 0.002219188 0.001087296 0.002844107 9 6 0.003905828 0.010039467 -0.007434424 10 1 0.002215571 -0.001081873 0.002839991 11 6 0.055843154 -0.024670479 0.023936519 12 1 -0.002351698 0.001493707 -0.001634946 13 1 -0.002284248 0.001474415 -0.000368753 14 6 0.055805242 0.024770947 0.023940782 15 1 -0.002281341 -0.001481239 -0.000368636 16 1 -0.002351806 -0.001499277 -0.001637111 ------------------------------------------------------------------- Cartesian Forces: Max 0.059518522 RMS 0.018973944 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 = 0.000014019 at pt 45 Maximum DWI gradient std dev = 0.003308289 at pt 35 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30626 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250129 -1.383217 0.486728 2 1 0 0.218376 -2.464389 0.388608 3 1 0 0.118884 -1.070724 1.524196 4 6 0 0.247273 1.383661 0.486764 5 1 0 0.213209 2.464763 0.388611 6 1 0 0.116956 1.070922 1.524279 7 6 0 1.242990 0.679049 -0.295503 8 1 0 1.860057 1.244238 -0.989337 9 6 0 1.244488 -0.676543 -0.295395 10 1 0 1.862927 -1.240472 -0.989034 11 6 0 -1.386353 -0.739311 -0.209961 12 1 0 -2.070249 -1.224724 0.482447 13 1 0 -1.376057 -1.220025 -1.185980 14 6 0 -1.387931 0.736570 -0.209696 15 1 0 -1.378941 1.217666 -1.185543 16 1 0 -2.072695 1.220257 0.483071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086080 0.000000 3 H 1.091429 1.800490 0.000000 4 C 2.766879 3.849410 2.667724 0.000000 5 H 3.849408 4.929155 3.714582 1.086083 0.000000 6 H 2.667778 3.714627 2.141646 1.091433 1.800500 7 C 2.418802 3.376247 2.763445 1.449094 2.171919 8 H 3.416746 4.283428 3.835176 2.190750 2.469925 9 C 1.449088 2.171902 2.175609 2.418812 3.376271 10 H 2.190746 2.469902 3.063793 3.416781 4.283484 11 C 1.891577 2.430913 2.320103 2.767881 3.630837 12 H 2.325788 2.604493 2.429251 3.489211 4.339965 13 H 2.338603 2.563198 3.098740 3.494631 4.310773 14 C 2.767985 3.631023 2.922872 1.891474 2.430694 15 H 3.494989 4.311253 3.850051 2.338533 2.562841 16 H 3.489068 4.339878 3.336997 2.325718 2.604434 6 7 8 9 10 6 H 0.000000 7 C 2.175575 0.000000 8 H 3.063773 1.087021 0.000000 9 C 2.763364 1.355594 2.133044 0.000000 10 H 3.835062 2.133042 2.484711 1.087022 0.000000 11 C 2.923092 2.988730 3.883435 2.632977 3.378748 12 H 3.337554 3.899630 4.869212 3.448626 4.199449 13 H 3.850068 3.355419 4.072308 2.820598 3.245030 14 C 2.320160 2.632948 3.378608 2.988957 3.883830 15 H 3.098770 2.820780 3.245044 3.356006 4.073176 16 H 2.429194 3.448601 4.199416 3.899688 4.869435 11 12 13 14 15 11 C 0.000000 12 H 1.087552 0.000000 13 H 1.088028 1.807090 0.000000 14 C 1.475881 2.188902 2.186672 0.000000 15 H 2.186680 3.037329 2.437692 1.088031 0.000000 16 H 2.188895 2.444982 3.037434 1.087557 1.807090 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4805314 4.0930899 2.5513952 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7248020644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000122 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713286692202E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.67D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.99D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.12D-09 Max=3.26D-08 NDo= 51 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 -0.061485233 0.017667895 -0.019803786 2 1 -0.001557261 0.000937766 -0.001014858 3 1 0.003197637 -0.001562123 0.000751672 4 6 -0.061456720 -0.017782316 -0.019808392 5 1 -0.001546582 -0.000938737 -0.001010473 6 1 0.003188299 0.001568528 0.000748081 7 6 0.002730702 -0.007930881 -0.006931350 8 1 0.002347663 0.001195010 0.003164975 9 6 0.002704700 0.007938563 -0.006941233 10 1 0.002344690 -0.001189264 0.003161124 11 6 0.058703092 -0.023565943 0.025555295 12 1 -0.001992246 0.001651981 -0.001601624 13 1 -0.001927769 0.001633446 -0.000111066 14 6 0.058664552 0.023672142 0.025556176 15 1 -0.001924673 -0.001639737 -0.000111226 16 1 -0.001990851 -0.001656331 -0.001603317 ------------------------------------------------------------------- Cartesian Forces: Max 0.061485233 RMS 0.019693988 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 = 0.000010199 at pt 45 Maximum DWI gradient std dev = 0.002478434 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.56750 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232686 -1.378107 0.480873 2 1 0 0.212735 -2.461150 0.384958 3 1 0 0.128993 -1.075862 1.526343 4 6 0 0.229839 1.378519 0.480907 5 1 0 0.207601 2.461520 0.384975 6 1 0 0.127034 1.076080 1.526414 7 6 0 1.243586 0.677054 -0.297372 8 1 0 1.868112 1.248419 -0.978312 9 6 0 1.245078 -0.674546 -0.297267 10 1 0 1.870973 -1.244634 -0.978022 11 6 0 -1.369552 -0.745726 -0.202597 12 1 0 -2.076387 -1.219088 0.477362 13 1 0 -1.381845 -1.214423 -1.186107 14 6 0 -1.371141 0.743015 -0.202332 15 1 0 -1.384719 1.212044 -1.185672 16 1 0 -2.078827 1.214608 0.477981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087465 0.000000 3 H 1.093211 1.796885 0.000000 4 C 2.756627 3.840906 2.669661 0.000000 5 H 3.840906 4.922672 3.717791 1.087469 0.000000 6 H 2.669710 3.717830 2.151943 1.093216 1.796891 7 C 2.418940 3.372915 2.764230 1.457894 2.173288 8 H 3.420889 4.284821 3.834073 2.197769 2.467278 9 C 1.457888 2.173274 2.175374 2.418954 3.372939 10 H 2.197766 2.467262 3.055294 3.420925 4.284873 11 C 1.853161 2.406561 2.311679 2.745477 3.622027 12 H 2.314545 2.606020 2.446339 3.473651 4.332668 13 H 2.326441 2.562277 3.107928 3.478478 4.301999 14 C 2.745576 3.622188 2.923531 1.853056 2.406369 15 H 3.478829 4.302452 3.857572 2.326370 2.561953 16 H 3.473510 4.332563 3.349595 2.314479 2.605992 6 7 8 9 10 6 H 0.000000 7 C 2.175340 0.000000 8 H 3.055275 1.086357 0.000000 9 C 2.764150 1.351600 2.133023 0.000000 10 H 3.833958 2.133022 2.493055 1.086358 0.000000 11 C 2.923735 2.976873 3.880827 2.617311 3.369154 12 H 3.350130 3.900999 4.875106 3.453796 4.207190 13 H 3.857576 3.355656 4.083013 2.825284 3.259607 14 C 2.311714 2.617285 3.369027 2.977094 3.881204 15 H 3.107940 2.825470 3.259637 3.356235 4.083860 16 H 2.446268 3.453776 4.207168 3.901058 4.875319 11 12 13 14 15 11 C 0.000000 12 H 1.089051 0.000000 13 H 1.089551 1.802648 0.000000 14 C 1.488742 2.192990 2.190775 0.000000 15 H 2.190783 3.025639 2.426469 1.089555 0.000000 16 H 2.192981 2.433697 3.025750 1.089057 1.802646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4989616 4.1386928 2.5687549 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9108662414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000027 0.000000 0.000190 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606979207569E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 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 -0.061382655 0.018356587 -0.021359796 2 1 -0.001782266 0.000991569 -0.001145525 3 1 0.002788924 -0.001515588 0.000376179 4 6 -0.061349658 -0.018470552 -0.021362475 5 1 -0.001772782 -0.000993342 -0.001141814 6 1 0.002780251 0.001520971 0.000373145 7 6 0.001452287 -0.006017326 -0.006250863 8 1 0.002387422 0.001257237 0.003404185 9 6 0.001430483 0.006022595 -0.006260626 10 1 0.002385011 -0.001251395 0.003400614 11 6 0.059573263 -0.021698593 0.026328590 12 1 -0.001541933 0.001743025 -0.001484838 13 1 -0.001483779 0.001731272 0.000141773 14 6 0.059535520 0.021806452 0.026326297 15 1 -0.001480539 -0.001736809 0.000141375 16 1 -0.001539551 -0.001746105 -0.001486222 ------------------------------------------------------------------- Cartesian Forces: Max 0.061382655 RMS 0.019789515 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= -0.0039107137 Current lowest Hessian eigenvalue = 0.0002930527 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007940 at pt 45 Maximum DWI gradient std dev = 0.001968771 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.82875 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215344 -1.372844 0.474611 2 1 0 0.206358 -2.457757 0.380862 3 1 0 0.137692 -1.080838 1.527240 4 6 0 0.212507 1.373223 0.474645 5 1 0 0.201255 2.458120 0.380890 6 1 0 0.135705 1.081073 1.527302 7 6 0 1.243827 0.675545 -0.299051 8 1 0 1.876267 1.252789 -0.966493 9 6 0 1.245312 -0.673036 -0.298948 10 1 0 1.879120 -1.248983 -0.966214 11 6 0 -1.352583 -0.751604 -0.195046 12 1 0 -2.080985 -1.213180 0.472715 13 1 0 -1.386126 -1.208516 -1.185405 14 6 0 -1.354182 0.748924 -0.194782 15 1 0 -1.388989 1.206120 -1.184971 16 1 0 -2.083416 1.208691 0.473330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088994 0.000000 3 H 1.095137 1.792987 0.000000 4 C 2.746068 3.832133 2.671324 0.000000 5 H 3.832136 4.915880 3.720535 1.088998 0.000000 6 H 2.671368 3.720569 2.161912 1.095142 1.792990 7 C 2.419137 3.369898 2.764734 1.465940 2.174132 8 H 3.424819 4.286270 3.832383 2.204422 2.464534 9 C 1.465933 2.174120 2.174417 2.419155 3.369922 10 H 2.204420 2.464525 3.046007 3.424856 4.286320 11 C 1.814601 2.381791 2.301214 2.722660 3.612262 12 H 2.301874 2.605637 2.460094 3.456817 4.323828 13 H 2.312437 2.559258 3.113963 3.460747 4.291536 14 C 2.722755 3.612403 2.922170 1.814496 2.381624 15 H 3.461091 4.291965 3.862256 2.312366 2.558965 16 H 3.456678 4.323708 3.359463 2.301811 2.605635 6 7 8 9 10 6 H 0.000000 7 C 2.174384 0.000000 8 H 3.045989 1.085665 0.000000 9 C 2.764654 1.348582 2.133663 0.000000 10 H 3.832268 2.133662 2.501774 1.085666 0.000000 11 C 2.922360 2.964610 3.877910 2.601159 3.359462 12 H 3.359980 3.900933 4.879770 3.457090 4.213576 13 H 3.862249 3.354395 4.092573 2.827899 3.272845 14 C 2.301230 2.601135 3.359347 2.964826 3.878270 15 H 3.113961 2.828088 3.272890 3.354968 4.093400 16 H 2.460008 3.457073 4.213563 3.900992 4.879973 11 12 13 14 15 11 C 0.000000 12 H 1.090654 0.000000 13 H 1.091194 1.797835 0.000000 14 C 1.500528 2.196280 2.194066 0.000000 15 H 2.194073 3.013269 2.414638 1.091199 0.000000 16 H 2.196269 2.421872 3.013387 1.090661 1.797831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5193357 4.1869594 2.5867572 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1229632543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000068 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501737207923E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 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 -0.059585428 0.018363657 -0.022228251 2 1 -0.001954359 0.001004732 -0.001255529 3 1 0.002319111 -0.001435477 0.000028853 4 6 -0.059549044 -0.018473704 -0.022229041 5 1 -0.001946038 -0.001007147 -0.001252415 6 1 0.002311229 0.001439787 0.000026394 7 6 0.000236808 -0.004445901 -0.005495768 8 1 0.002359049 0.001279006 0.003570515 9 6 0.000218330 0.004448895 -0.005505380 10 1 0.002357106 -0.001273238 0.003567224 11 6 0.058721909 -0.019392123 0.026340677 12 1 -0.001070211 0.001773021 -0.001310145 13 1 -0.001020127 0.001775293 0.000359674 14 6 0.058685724 0.019498031 0.026335491 15 1 -0.001016822 -0.001779935 0.000359024 16 1 -0.001067236 -0.001774897 -0.001311325 ------------------------------------------------------------------- Cartesian Forces: Max 0.059585428 RMS 0.019358168 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 = 0.000006797 at pt 67 Maximum DWI gradient std dev = 0.001661355 at pt 47 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.09001 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198140 -1.367488 0.467972 2 1 0 0.199257 -2.454265 0.376271 3 1 0 0.145015 -1.085685 1.527009 4 6 0 0.195314 1.367835 0.468006 5 1 0 0.194181 2.454618 0.376309 6 1 0 0.143002 1.085933 1.527063 7 6 0 1.243733 0.674401 -0.300560 8 1 0 1.884521 1.257330 -0.953792 9 6 0 1.245213 -0.671891 -0.300460 10 1 0 1.887368 -1.253505 -0.953525 11 6 0 -1.335496 -0.756966 -0.187329 12 1 0 -2.084101 -1.207044 0.468576 13 1 0 -1.388958 -1.202320 -1.183977 14 6 0 -1.337105 0.754317 -0.187067 15 1 0 -1.391810 1.199909 -1.183546 16 1 0 -2.086521 1.202551 0.469187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090640 0.000000 3 H 1.097175 1.788897 0.000000 4 C 2.735325 3.823204 2.672785 0.000000 5 H 3.823207 4.908886 3.722939 1.090645 0.000000 6 H 2.672824 3.722968 2.171619 1.097181 1.788897 7 C 2.419342 3.367133 2.764976 1.473339 2.174600 8 H 3.428552 4.287788 3.830141 2.210688 2.461690 9 C 1.473331 2.174592 2.172857 2.419362 3.367157 10 H 2.210687 2.461687 3.035952 3.428589 4.287834 11 C 1.776005 2.356679 2.288869 2.699560 3.601649 12 H 2.287874 2.603421 2.470620 3.438857 4.313566 13 H 2.296758 2.554245 3.117069 3.441608 4.279488 14 C 2.699650 3.601771 2.918963 1.775903 2.356534 15 H 3.441944 4.279896 3.864308 2.296690 2.553979 16 H 3.438717 4.313434 3.366714 2.287813 2.603440 6 7 8 9 10 6 H 0.000000 7 C 2.172825 0.000000 8 H 3.035936 1.084956 0.000000 9 C 2.764897 1.346293 2.134819 0.000000 10 H 3.830026 2.134819 2.510837 1.084956 0.000000 11 C 2.919139 2.951957 3.874708 2.584588 3.349695 12 H 3.367213 3.899472 4.883260 3.458632 4.218660 13 H 3.864290 3.351652 4.101040 2.828572 3.284820 14 C 2.288870 2.584568 3.349592 2.952168 3.875052 15 H 3.117056 2.828764 3.284878 3.352218 4.101847 16 H 2.470520 3.458618 4.218654 3.899531 4.883452 11 12 13 14 15 11 C 0.000000 12 H 1.092333 0.000000 13 H 1.092934 1.792812 0.000000 14 C 1.511284 2.198820 2.196576 0.000000 15 H 2.196583 3.000366 2.402230 1.092939 0.000000 16 H 2.198808 2.409596 3.000491 1.092340 1.792807 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5415367 4.2377425 2.6053307 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3598002836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000181 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400148202935E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 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 -0.056256622 0.017686035 -0.022375057 2 1 -0.002061934 0.000975001 -0.001342762 3 1 0.001838507 -0.001340064 -0.000263652 4 6 -0.056218052 -0.017789061 -0.022374020 5 1 -0.002054759 -0.000977875 -0.001340182 6 1 0.001831497 0.001343347 -0.000265549 7 6 -0.000841161 -0.003222162 -0.004719485 8 1 0.002277029 0.001263719 0.003666761 9 6 -0.000857177 0.003223170 -0.004728920 10 1 0.002275454 -0.001258163 0.003663742 11 6 0.056255251 -0.016802257 0.025616647 12 1 -0.000623758 0.001748207 -0.001098005 13 1 -0.000584094 0.001772151 0.000525737 14 6 0.056221132 0.016902912 0.025608911 15 1 -0.000580812 -0.001775934 0.000524881 16 1 -0.000620501 -0.001749026 -0.001099047 ------------------------------------------------------------------- Cartesian Forces: Max 0.056256622 RMS 0.018433342 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 = 0.000006507 at pt 29 Maximum DWI gradient std dev = 0.001489081 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.35127 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181110 -1.362109 0.460978 2 1 0 0.191431 -2.450737 0.371103 3 1 0 0.151042 -1.090485 1.525771 4 6 0 0.178296 1.362425 0.461012 5 1 0 0.186380 2.451079 0.371150 6 1 0 0.149004 1.090743 1.525818 7 6 0 1.243319 0.673524 -0.301920 8 1 0 1.892924 1.262048 -0.940057 9 6 0 1.244795 -0.671014 -0.301823 10 1 0 1.895765 -1.258202 -0.939800 11 6 0 -1.318336 -0.761824 -0.179459 12 1 0 -2.085827 -1.200696 0.465002 13 1 0 -1.390437 -1.195813 -1.181929 14 6 0 -1.319956 0.759206 -0.179199 15 1 0 -1.393277 1.193389 -1.181502 16 1 0 -2.088234 1.196200 0.465609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092381 0.000000 3 H 1.099304 1.784707 0.000000 4 C 2.724535 3.814245 2.674177 0.000000 5 H 3.814249 4.901819 3.725195 1.092387 0.000000 6 H 2.674210 3.725219 2.181229 1.099309 1.784705 7 C 2.419525 3.364586 2.765005 1.480177 2.174821 8 H 3.432113 4.289405 3.827384 2.216533 2.458729 9 C 1.480170 2.174815 2.170795 2.419548 3.364610 10 H 2.216533 2.458732 3.025100 3.432151 4.289447 11 C 1.737480 2.331296 2.274840 2.676293 3.590277 12 H 2.272679 2.599485 2.478096 3.419920 4.301999 13 H 2.279596 2.547361 3.117514 3.421222 4.265938 14 C 2.676378 3.590384 2.914123 1.737384 2.331173 15 H 3.421549 4.266326 3.863978 2.279532 2.547121 16 H 3.419779 4.301855 3.371532 2.272622 2.599522 6 7 8 9 10 6 H 0.000000 7 C 2.170766 0.000000 8 H 3.025085 1.084235 0.000000 9 C 2.764927 1.344539 2.136385 0.000000 10 H 3.827269 2.136385 2.520251 1.084235 0.000000 11 C 2.914286 2.938928 3.871273 2.567657 3.339904 12 H 3.372016 3.896676 4.885668 3.458558 4.222541 13 H 3.863951 3.347463 4.108532 2.827446 3.295701 14 C 2.274829 2.567641 3.339813 2.939135 3.871603 15 H 3.117491 2.827642 3.295773 3.348023 4.109320 16 H 2.477983 3.458546 4.222541 3.896733 4.885849 11 12 13 14 15 11 C 0.000000 12 H 1.094066 0.000000 13 H 1.094756 1.787728 0.000000 14 C 1.521031 2.200629 2.198302 0.000000 15 H 2.198309 2.987012 2.389203 1.094761 0.000000 16 H 2.200617 2.396898 2.987144 1.094072 1.787722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5654222 4.2909022 2.6243877 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6199287822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000203 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304730400809E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 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 -0.051423640 0.016300789 -0.021752223 2 1 -0.002095447 0.000900159 -0.001405451 3 1 0.001382353 -0.001243104 -0.000486062 4 6 -0.051384327 -0.016393802 -0.021749517 5 1 -0.002089413 -0.000903296 -0.001403354 6 1 0.001376256 0.001245471 -0.000487430 7 6 -0.001734602 -0.002293613 -0.003942249 8 1 0.002151006 0.001212413 0.003689952 9 6 -0.001748878 0.002293019 -0.003951482 10 1 0.002149695 -0.001207183 0.003687194 11 6 0.052164373 -0.013989288 0.024139660 12 1 -0.000234481 0.001672998 -0.000864235 13 1 -0.000208871 0.001725956 0.000630786 14 6 0.052132871 0.014081411 0.024129832 15 1 -0.000205700 -0.001728965 0.000629760 16 1 -0.000231194 -0.001672964 -0.000865178 ------------------------------------------------------------------- Cartesian Forces: Max 0.052164373 RMS 0.017008705 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 = 0.000006746 at pt 29 Maximum DWI gradient std dev = 0.001430702 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.61254 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164296 -1.356792 0.453632 2 1 0 0.182845 -2.447253 0.365206 3 1 0 0.155887 -1.095389 1.523633 4 6 0 0.161496 1.357078 0.453668 5 1 0 0.177817 2.447582 0.365260 6 1 0 0.153826 1.095656 1.523675 7 6 0 1.242589 0.672841 -0.303146 8 1 0 1.901592 1.266965 -0.925016 9 6 0 1.244060 -0.670331 -0.303052 10 1 0 1.904428 -1.263098 -0.924770 11 6 0 -1.301150 -0.766164 -0.171440 12 1 0 -2.086265 -1.194113 0.462048 13 1 0 -1.390680 -1.188923 -1.179361 14 6 0 -1.302780 0.763576 -0.171184 15 1 0 -1.393507 1.186488 -1.178939 16 1 0 -2.088659 1.189619 0.462652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094198 0.000000 3 H 1.101501 1.780510 0.000000 4 C 2.713871 3.805419 2.675715 0.000000 5 H 3.805424 4.894837 3.727593 1.094203 0.000000 6 H 2.675743 3.727613 2.191046 1.101506 1.780507 7 C 2.419677 3.362251 2.764901 1.486510 2.174905 8 H 3.435545 4.291175 3.824145 2.221897 2.455620 9 C 1.486503 2.174902 2.168311 2.419702 3.362276 10 H 2.221898 2.455628 3.013338 3.435583 4.291213 11 C 1.699143 2.305708 2.259340 2.652970 3.578205 12 H 2.256448 2.593954 2.482731 3.400158 4.289216 13 H 2.261150 2.538713 3.115573 3.399729 4.250906 14 C 2.653048 3.578298 2.907897 1.699055 2.305605 15 H 3.400046 4.251275 3.861538 2.261092 2.538497 16 H 3.400014 4.289063 3.374156 2.256396 2.594007 6 7 8 9 10 6 H 0.000000 7 C 2.168283 0.000000 8 H 3.013324 1.083509 0.000000 9 C 2.764824 1.343172 2.138295 0.000000 10 H 3.824031 2.138295 2.530065 1.083509 0.000000 11 C 2.908048 2.925524 3.867693 2.550412 3.330192 12 H 3.374626 3.892596 4.887111 3.456992 4.225359 13 H 3.861503 3.341859 4.115232 2.824661 3.305761 14 C 2.259320 2.550402 3.330114 2.925726 3.868008 15 H 3.115544 2.824863 3.305847 3.342412 4.115999 16 H 2.482608 3.456982 4.225365 3.892651 4.887280 11 12 13 14 15 11 C 0.000000 12 H 1.095834 0.000000 13 H 1.096652 1.782720 0.000000 14 C 1.529741 2.201676 2.199182 0.000000 15 H 2.199190 2.973216 2.375413 1.096657 0.000000 16 H 2.201665 2.383733 2.973355 1.095840 1.782713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5908382 4.3463253 2.6438218 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9019033984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000178 0.000000 0.000293 Rot= 1.000000 0.000000 0.000228 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.218111214884E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 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 -0.045029348 0.014165331 -0.020297393 2 1 -0.002045242 0.000777666 -0.001441597 3 1 0.000975990 -0.001155212 -0.000629190 4 6 -0.044991165 -0.014245343 -0.020293338 5 1 -0.002040359 -0.000780860 -0.001439947 6 1 0.000970811 0.001156818 -0.000630076 7 6 -0.002402624 -0.001593802 -0.003164575 8 1 0.001986352 0.001122684 0.003630461 9 6 -0.002415719 0.001592072 -0.003173578 10 1 0.001985199 -0.001117886 0.003627954 11 6 0.046358044 -0.010965884 0.021863169 12 1 0.000074783 0.001548630 -0.000620917 13 1 0.000081202 0.001636743 0.000670037 14 6 0.046330001 0.011046146 0.021851887 15 1 0.000084177 -0.001639113 0.000668890 16 1 0.000077897 -0.001547990 -0.000621787 ------------------------------------------------------------------- Cartesian Forces: Max 0.046358044 RMS 0.015053364 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 = 0.000007278 at pt 19 Maximum DWI gradient std dev = 0.001507736 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.87381 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147768 -1.351665 0.445909 2 1 0 0.173397 -2.443927 0.358291 3 1 0 0.159698 -1.100676 1.520672 4 6 0 0.144982 1.351923 0.445947 5 1 0 0.168389 2.444241 0.358353 6 1 0 0.157616 1.100949 1.520711 7 6 0 1.241529 0.672297 -0.304244 8 1 0 1.910757 1.272133 -0.908194 9 6 0 1.242995 -0.669789 -0.304154 10 1 0 1.913589 -1.268244 -0.907959 11 6 0 -1.283994 -0.769927 -0.163261 12 1 0 -2.085512 -1.187229 0.459798 13 1 0 -1.389816 -1.181508 -1.176361 14 6 0 -1.285635 0.767368 -0.163010 15 1 0 -1.392630 1.179063 -1.175944 16 1 0 -2.087893 1.182738 0.460397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096069 0.000000 3 H 1.103745 1.776411 0.000000 4 C 2.703590 3.796968 2.677778 0.000000 5 H 3.796972 4.888170 3.730616 1.096074 0.000000 6 H 2.677800 3.730632 2.201627 1.103750 1.776407 7 C 2.419807 3.360165 2.764799 1.492345 2.174960 8 H 3.438902 4.293193 3.820448 2.226662 2.452310 9 C 1.492338 2.174958 2.165453 2.419835 3.360189 10 H 2.226666 2.452323 3.000410 3.438939 4.293228 11 C 1.661160 2.279974 2.242604 2.629706 3.565442 12 H 2.239369 2.586941 2.484737 3.379732 4.275270 13 H 2.241624 2.528338 3.111513 3.377241 4.234312 14 C 2.629778 3.565521 2.900580 1.661084 2.279892 15 H 3.377546 4.234663 3.857288 2.241576 2.528146 16 H 3.379584 4.275108 3.374882 2.239322 2.587008 6 7 8 9 10 6 H 0.000000 7 C 2.165427 0.000000 8 H 3.000398 1.082786 0.000000 9 C 2.764723 1.342087 2.140521 0.000000 10 H 3.820334 2.140522 2.540379 1.082785 0.000000 11 C 2.900720 2.911728 3.864114 2.532895 3.320758 12 H 3.375340 3.887262 4.887743 3.454031 4.227307 13 H 3.857247 3.334840 4.121414 2.820336 3.315425 14 C 2.242580 2.532893 3.320694 2.911926 3.864414 15 H 3.111480 2.820544 3.315527 3.335384 4.122160 16 H 2.484605 3.454023 4.227320 3.887314 4.887900 11 12 13 14 15 11 C 0.000000 12 H 1.097622 0.000000 13 H 1.098621 1.777932 0.000000 14 C 1.537296 2.201850 2.199057 0.000000 15 H 2.199066 2.958897 2.360572 1.098625 0.000000 16 H 2.201841 2.369968 2.959045 1.097627 1.777925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6176061 4.4039295 2.6634834 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2042002848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000215 0.000000 0.000340 Rot= 1.000000 0.000000 0.000259 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.143126457040E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.92D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 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 -0.036977965 0.011224320 -0.017939044 2 1 -0.001898822 0.000604829 -0.001448208 3 1 0.000638634 -0.001085087 -0.000687076 4 6 -0.036943442 -0.011288362 -0.017934225 5 1 -0.001895123 -0.000607864 -0.001446982 6 1 0.000634340 0.001086121 -0.000687548 7 6 -0.002793081 -0.001059801 -0.002372016 8 1 0.001783750 0.000986923 0.003468889 9 6 -0.002805375 0.001057503 -0.002380748 10 1 0.001782643 -0.000982661 0.003466618 11 6 0.038693857 -0.007737982 0.018723233 12 1 0.000286137 0.001371522 -0.000377633 13 1 0.000266108 0.001498494 0.000641482 14 6 0.038670625 0.007802990 0.018711411 15 1 0.000268805 -0.001500391 0.000640283 16 1 0.000288910 -0.001370554 -0.000378436 ------------------------------------------------------------------- Cartesian Forces: Max 0.038693857 RMS 0.012525459 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 = 0.000007987 at pt 19 Maximum DWI gradient std dev = 0.001810599 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.13506 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131661 -1.346971 0.437721 2 1 0 0.162861 -2.440966 0.349753 3 1 0 0.162678 -1.106912 1.516914 4 6 0 0.128891 1.347200 0.437761 5 1 0 0.157871 2.441264 0.349820 6 1 0 0.160572 1.107190 1.516950 7 6 0 1.240099 0.671856 -0.305198 8 1 0 1.920893 1.277628 -0.888691 9 6 0 1.241559 -0.669348 -0.305113 10 1 0 1.923718 -1.273714 -0.888468 11 6 0 -1.266982 -0.772961 -0.154886 12 1 0 -2.083648 -1.179912 0.458422 13 1 0 -1.388009 -1.173301 -1.172997 14 6 0 -1.268633 0.770430 -0.154641 15 1 0 -1.390808 1.170846 -1.172587 16 1 0 -2.086013 1.175426 0.459017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097970 0.000000 3 H 1.106004 1.772559 0.000000 4 C 2.694173 3.789341 2.681116 0.000000 5 H 3.789345 4.882232 3.735195 1.097974 0.000000 6 H 2.681133 3.735207 2.214104 1.106009 1.772555 7 C 2.419964 3.358432 2.764949 1.497619 2.175102 8 H 3.442272 4.295621 3.816318 2.230603 2.448715 9 C 1.497614 2.175102 2.162227 2.419992 3.358456 10 H 2.230608 2.448732 2.985791 3.442308 4.295653 11 C 1.623845 2.254185 2.224942 2.606680 3.551926 12 H 2.221695 2.578540 2.484293 3.358876 4.260177 13 H 2.221254 2.516135 3.105585 3.353872 4.215898 14 C 2.606742 3.551993 2.892604 1.623785 2.254125 15 H 3.354163 4.216230 3.851612 2.221218 2.515967 16 H 3.358723 4.260008 3.374141 2.221657 2.578621 6 7 8 9 10 6 H 0.000000 7 C 2.162202 0.000000 8 H 2.985781 1.082083 0.000000 9 C 2.764875 1.341205 2.143076 0.000000 10 H 3.816206 2.143077 2.551343 1.082082 0.000000 11 C 2.892735 2.897507 3.860820 2.515171 3.312018 12 H 3.374588 3.880651 4.887797 3.449733 4.228698 13 H 3.851566 3.326354 4.127556 2.814573 3.325443 14 C 2.224916 2.515178 3.311971 2.897701 3.861105 15 H 3.105550 2.814787 3.325562 3.326888 4.128278 16 H 2.484155 3.449729 4.228718 3.880699 4.887939 11 12 13 14 15 11 C 0.000000 12 H 1.099408 0.000000 13 H 1.100668 1.773552 0.000000 14 C 1.543392 2.200893 2.197588 0.000000 15 H 2.197598 2.943855 2.344149 1.100670 0.000000 16 H 2.200887 2.355340 2.944011 1.099413 1.773546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6454365 4.4636241 2.6830854 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5244754936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000261 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.828161556092E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 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 -0.027211011 0.007433842 -0.014615846 2 1 -0.001636650 0.000380389 -0.001419749 3 1 0.000385975 -0.001040553 -0.000656111 4 6 -0.027183608 -0.007479174 -0.014611222 5 1 -0.001634192 -0.000383037 -0.001418942 6 1 0.000382491 0.001041235 -0.000656258 7 6 -0.002818638 -0.000636682 -0.001532337 8 1 0.001536031 0.000788354 0.003168264 9 6 -0.002830287 0.000634545 -0.001540724 10 1 0.001534848 -0.000784754 0.003166212 11 6 0.029034344 -0.004366299 0.014661934 12 1 0.000383726 0.001130732 -0.000143434 13 1 0.000325341 0.001295425 0.000546319 14 6 0.029017941 0.004412734 0.014650882 15 1 0.000327676 -0.001297024 0.000545172 16 1 0.000386013 -0.001129732 -0.000144162 ------------------------------------------------------------------- Cartesian Forces: Max 0.029034344 RMS 0.009396858 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 = 0.000008671 at pt 19 Maximum DWI gradient std dev = 0.002618511 at pt 73 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 3.39627 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116329 -1.343306 0.428816 2 1 0 0.150777 -2.438872 0.338063 3 1 0 0.165181 -1.115528 1.512268 4 6 0 0.113575 1.343511 0.428859 5 1 0 0.145802 2.439149 0.338135 6 1 0 0.163049 1.115812 1.512304 7 6 0 1.238225 0.671495 -0.305902 8 1 0 1.933103 1.283498 -0.864611 9 6 0 1.239677 -0.668989 -0.305822 10 1 0 1.935917 -1.279556 -0.864404 11 6 0 -1.250445 -0.774905 -0.146228 12 1 0 -2.080722 -1.171951 0.458374 13 1 0 -1.385597 -1.163809 -1.169295 14 6 0 -1.252104 0.772399 -0.145990 15 1 0 -1.388378 1.161341 -1.168894 16 1 0 -2.083071 1.167472 0.458964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099858 0.000000 3 H 1.108214 1.769238 0.000000 4 C 2.686818 3.783655 2.687622 0.000000 5 H 3.783657 4.878024 3.743621 1.099861 0.000000 6 H 2.687636 3.743630 2.231341 1.108218 1.769235 7 C 2.420306 3.357322 2.765975 1.502104 2.175494 8 H 3.445826 4.298738 3.811880 2.233237 2.444702 9 C 1.502101 2.175495 2.158563 2.420334 3.357345 10 H 2.233245 2.444722 2.968330 3.445858 4.298765 11 C 1.588026 2.228619 2.206950 2.584369 3.537550 12 H 2.203922 2.568881 2.481523 3.338167 4.244045 13 H 2.200445 2.501670 3.098067 3.329904 4.195096 14 C 2.584419 3.537604 2.884924 1.587986 2.228582 15 H 3.330177 4.195408 3.845297 2.200423 2.501528 16 H 3.338005 4.243867 3.372859 2.203894 2.568976 6 7 8 9 10 6 H 0.000000 7 C 2.158540 0.000000 8 H 2.968321 1.081461 0.000000 9 C 2.765903 1.340484 2.145994 0.000000 10 H 3.811769 2.145996 2.563056 1.081460 0.000000 11 C 2.885048 2.882888 3.858507 2.497478 3.305050 12 H 3.373297 3.872702 4.887772 3.444128 4.230214 13 H 3.845249 3.316357 4.134720 2.807577 3.337485 14 C 2.206927 2.497497 3.305024 2.883074 3.858772 15 H 3.098035 2.807801 3.337626 3.316877 4.135412 16 H 2.481381 3.444128 4.230244 3.872743 4.887895 11 12 13 14 15 11 C 0.000000 12 H 1.101158 0.000000 13 H 1.102804 1.769908 0.000000 14 C 1.547305 2.198263 2.194054 0.000000 15 H 2.194065 2.927729 2.325151 1.102805 0.000000 16 H 2.198261 2.339425 2.927895 1.101162 1.769903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6734842 4.5249807 2.7017870 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8555309304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000333 0.000000 0.000500 Rot= 1.000000 0.000000 0.000362 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401587713287E-02 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.44D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 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 -0.015938409 0.002858082 -0.010353220 2 1 -0.001225044 0.000112201 -0.001343888 3 1 0.000230115 -0.001028126 -0.000538889 4 6 -0.015922553 -0.002882876 -0.010350187 5 1 -0.001223908 -0.000114198 -0.001343525 6 1 0.000227303 0.001028697 -0.000538832 7 6 -0.002305011 -0.000277080 -0.000581782 8 1 0.001215864 0.000491724 0.002654794 9 6 -0.002315815 0.000276128 -0.000589675 10 1 0.001214475 -0.000488976 0.002652929 11 6 0.017438833 -0.001126762 0.009707712 12 1 0.000352825 0.000803936 0.000069171 13 1 0.000231629 0.000994027 0.000394280 14 6 0.017431701 0.001151913 0.009699215 15 1 0.000233497 -0.000995489 0.000393347 16 1 0.000354498 -0.000803201 0.000068550 ------------------------------------------------------------------- Cartesian Forces: Max 0.017438833 RMS 0.005736694 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 = 0.000008740 at pt 19 Maximum DWI gradient std dev = 0.004992133 at pt 49 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 = 0.26092 NET REACTION COORDINATE UP TO THIS POINT = 3.65719 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103224 -1.342845 0.418408 2 1 0 0.136608 -2.439391 0.318168 3 1 0 0.168147 -1.131546 1.506307 4 6 0 0.100480 1.343031 0.418454 5 1 0 0.131640 2.439646 0.318242 6 1 0 0.165976 1.131839 1.506342 7 6 0 1.235987 0.671223 -0.305726 8 1 0 1.950425 1.289118 -0.831764 9 6 0 1.237426 -0.668717 -0.305656 10 1 0 1.953217 -1.285136 -0.831583 11 6 0 -1.236053 -0.774895 -0.137173 12 1 0 -2.076863 -1.163372 0.461283 13 1 0 -1.384220 -1.152356 -1.165066 14 6 0 -1.237716 0.772408 -0.136943 15 1 0 -1.386979 1.149866 -1.164678 16 1 0 -2.079193 1.158900 0.461864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101623 0.000000 3 H 1.110128 1.767237 0.000000 4 C 2.685878 3.783923 2.703985 0.000000 5 H 3.783924 4.879039 3.763806 1.101625 0.000000 6 H 2.703997 3.763815 2.263386 1.110132 1.767235 7 C 2.421568 3.357647 2.770148 1.505038 2.176290 8 H 3.449973 4.302796 3.808241 2.233439 2.440125 9 C 1.505036 2.176291 2.154247 2.421592 3.357667 10 H 2.233447 2.440143 2.945470 3.449998 4.302818 11 C 1.557209 2.205012 2.190891 2.565279 3.522962 12 H 2.187882 2.558937 2.476521 3.320349 4.228438 13 H 2.180864 2.483820 3.089743 3.307390 4.171393 14 C 2.565313 3.523002 2.881277 1.557192 2.204997 15 H 3.307639 4.171680 3.841538 2.180861 2.483704 16 H 3.320174 4.228252 3.374542 2.187867 2.559047 6 7 8 9 10 6 H 0.000000 7 C 2.154225 0.000000 8 H 2.945460 1.081172 0.000000 9 C 2.770080 1.339940 2.149017 0.000000 10 H 3.808135 2.149019 2.574255 1.081170 0.000000 11 C 2.881400 2.868911 3.859566 2.481483 3.303633 12 H 3.374977 3.863809 4.889349 3.437643 4.234132 13 H 3.841494 3.305963 4.146293 2.800986 3.356684 14 C 2.190874 2.481518 3.303636 2.869082 3.859801 15 H 3.089715 2.801223 3.356858 3.306458 4.146938 16 H 2.476378 3.437651 4.234177 3.863836 4.889442 11 12 13 14 15 11 C 0.000000 12 H 1.102735 0.000000 13 H 1.104986 1.767735 0.000000 14 C 1.547304 2.193008 2.187056 0.000000 15 H 2.187065 2.910457 2.302224 1.104985 0.000000 16 H 2.193010 2.322273 2.910634 1.102737 1.767732 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6971333 4.5839367 2.7154992 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1547270810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000473 0.000000 0.000620 Rot= 1.000000 0.000000 0.000448 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.166011871841E-02 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 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 -0.004821904 -0.001761857 -0.005715636 2 1 -0.000627075 -0.000131554 -0.001187780 3 1 0.000159792 -0.001035098 -0.000375562 4 6 -0.004820963 0.001755819 -0.005715465 5 1 -0.000627211 0.000130505 -0.001187908 6 1 0.000157427 0.001035768 -0.000375454 7 6 -0.000907593 0.000045398 0.000581374 8 1 0.000735201 0.000041342 0.001792066 9 6 -0.000916487 -0.000043657 0.000574421 10 1 0.000733580 -0.000039856 0.001790321 11 6 0.005314806 0.000923989 0.004448014 12 1 0.000194726 0.000371089 0.000234831 13 1 -0.000044279 0.000542333 0.000229534 14 6 0.005317331 -0.000919674 0.004443835 15 1 -0.000043021 -0.000543738 0.000229035 16 1 0.000195669 -0.000370811 0.000234376 ------------------------------------------------------------------- Cartesian Forces: Max 0.005715636 RMS 0.002202658 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 = 0.000006332 at pt 33 Maximum DWI gradient std dev = 0.014386623 at pt 37 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 = 0.25795 NET REACTION COORDINATE UP TO THIS POINT = 3.91513 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097656 -1.350878 0.406045 2 1 0 0.125501 -2.446368 0.281452 3 1 0 0.172354 -1.165134 1.498700 4 6 0 0.094903 1.351059 0.406090 5 1 0 0.120515 2.446606 0.281515 6 1 0 0.170108 1.165452 1.498736 7 6 0 1.235736 0.671097 -0.301985 8 1 0 1.973256 1.289471 -0.795113 9 6 0 1.237154 -0.668584 -0.301933 10 1 0 1.975997 -1.285437 -0.794979 11 6 0 -1.231222 -0.773151 -0.129193 12 1 0 -2.073421 -1.157747 0.471284 13 1 0 -1.391660 -1.142828 -1.159566 14 6 0 -1.232876 0.770659 -0.128970 15 1 0 -1.394389 1.140293 -1.159189 16 1 0 -2.075730 1.153278 0.471852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102903 0.000000 3 H 1.110844 1.767893 0.000000 4 C 2.701939 3.799595 2.744271 0.000000 5 H 3.799594 4.892976 3.811678 1.102904 0.000000 6 H 2.744292 3.811694 2.330587 1.110847 1.767892 7 C 2.425885 3.360299 2.782983 1.505064 2.176378 8 H 3.454287 4.304611 3.811812 2.230446 2.435310 9 C 1.505063 2.176379 2.150033 2.425900 3.360313 10 H 2.230450 2.435323 2.920371 3.454301 4.304625 11 C 1.544722 2.192940 2.184882 2.560743 3.516064 12 H 2.180626 2.555746 2.469644 3.316623 4.223828 13 H 2.170826 2.465264 3.084317 3.298579 4.153001 14 C 2.560757 3.516091 2.893315 1.544717 2.192935 15 H 3.298802 4.153270 3.851500 2.170833 2.465161 16 H 3.316434 4.223638 3.388706 2.180617 2.555859 6 7 8 9 10 6 H 0.000000 7 C 2.150011 0.000000 8 H 2.920353 1.081432 0.000000 9 C 2.782927 1.339682 2.149197 0.000000 10 H 3.811721 2.149199 2.574909 1.081430 0.000000 11 C 2.893451 2.863843 3.868661 2.476622 3.315413 12 H 3.389149 3.859163 4.895736 3.434684 4.244704 13 H 3.851473 3.305901 4.167920 2.805549 3.390336 14 C 2.184869 2.476669 3.315447 2.863980 3.868845 15 H 3.084291 2.805799 3.390551 3.306349 4.168491 16 H 2.469499 3.434695 4.244765 3.859161 4.895782 11 12 13 14 15 11 C 0.000000 12 H 1.103533 0.000000 13 H 1.106377 1.767680 0.000000 14 C 1.543810 2.187594 2.179167 0.000000 15 H 2.179170 2.898364 2.283122 1.106376 0.000000 16 H 2.187596 2.311026 2.898547 1.103534 1.767678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963303 4.6134713 2.7084076 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2166114971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000492 0.000000 0.000348 Rot= 1.000000 0.000000 0.000309 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.589824380569E-03 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 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 -0.000439791 -0.003136498 -0.003419240 2 1 -0.000155665 -0.000056188 -0.000940778 3 1 0.000070206 -0.000932555 -0.000336881 4 6 -0.000445082 0.003136958 -0.003419791 5 1 -0.000155991 0.000055795 -0.000941160 6 1 0.000068129 0.000933197 -0.000336915 7 6 0.000621264 0.000149363 0.001530853 8 1 0.000261025 -0.000240069 0.000839773 9 6 0.000615932 -0.000145516 0.001525670 10 1 0.000259890 0.000240299 0.000838240 11 6 -0.000126213 0.000309019 0.001848548 12 1 0.000075824 0.000070892 0.000304555 13 1 -0.000301852 0.000149927 0.000178110 14 6 -0.000122755 -0.000312678 0.001846874 15 1 -0.000301149 -0.000151167 0.000177926 16 1 0.000076229 -0.000070781 0.000304215 ------------------------------------------------------------------- Cartesian Forces: Max 0.003419791 RMS 0.001136032 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 = 0.000000286 at pt 82 Maximum DWI gradient std dev = 0.029691247 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25027 NET REACTION COORDINATE UP TO THIS POINT = 4.16540 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096442 -1.361673 0.393608 2 1 0 0.121126 -2.454345 0.240795 3 1 0 0.174554 -1.203482 1.490337 4 6 0 0.093670 1.361856 0.393651 5 1 0 0.116114 2.454577 0.240841 6 1 0 0.172224 1.203825 1.490376 7 6 0 1.238549 0.670987 -0.295377 8 1 0 1.990860 1.285552 -0.770953 9 6 0 1.239951 -0.668461 -0.295343 10 1 0 1.993556 -1.281478 -0.770866 11 6 0 -1.233029 -0.772651 -0.123049 12 1 0 -2.070412 -1.155588 0.485867 13 1 0 -1.407418 -1.138903 -1.152829 14 6 0 -1.234672 0.770145 -0.122833 15 1 0 -1.410121 1.136314 -1.152460 16 1 0 -2.072705 1.151125 0.486418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103581 0.000000 3 H 1.110829 1.768860 0.000000 4 C 2.723531 3.819359 2.791097 0.000000 5 H 3.819357 4.908924 3.866012 1.103582 0.000000 6 H 2.791133 3.866040 2.407308 1.110832 1.768860 7 C 2.431217 3.362114 2.799017 1.504264 2.174531 8 H 3.457286 4.301903 3.822001 2.227432 2.430024 9 C 1.504264 2.174533 2.147084 2.431226 3.362123 10 H 2.227436 2.430034 2.903082 3.457294 4.301912 11 C 1.543170 2.189569 2.184015 2.565780 3.516759 12 H 2.178586 2.559231 2.459904 3.321035 4.227791 13 H 2.168568 2.451330 3.081092 3.301312 4.144462 14 C 2.565779 3.516780 2.912634 1.543169 2.189564 15 H 3.301515 4.144720 3.869137 2.168575 2.451224 16 H 3.320839 4.227604 3.406201 2.178576 2.559340 6 7 8 9 10 6 H 0.000000 7 C 2.147063 0.000000 8 H 2.903054 1.081589 0.000000 9 C 2.798980 1.339448 2.146681 0.000000 10 H 3.821936 2.146682 2.567032 1.081588 0.000000 11 C 2.912787 2.867487 3.879360 2.481163 3.330078 12 H 3.406653 3.859525 4.902314 3.435998 4.255708 13 H 3.869131 3.318443 4.191910 2.822261 3.425324 14 C 2.184005 2.481215 3.330129 2.867596 3.879504 15 H 3.081064 2.822512 3.425565 3.318847 4.192416 16 H 2.459759 3.436007 4.255774 3.859499 4.902326 11 12 13 14 15 11 C 0.000000 12 H 1.103915 0.000000 13 H 1.106796 1.767812 0.000000 14 C 1.542796 2.185731 2.176051 0.000000 15 H 2.176050 2.893598 2.275219 1.106795 0.000000 16 H 2.185731 2.306714 2.893781 1.103917 1.767811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809915 4.6164974 2.6887681 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1097958052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000106 0.000000 -0.000150 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136397160645E-03 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 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 -0.000190558 -0.002409390 -0.002751943 2 1 -0.000065759 0.000061355 -0.000737142 3 1 0.000014723 -0.000741932 -0.000326666 4 6 -0.000195006 0.002409869 -0.002751846 5 1 -0.000065768 -0.000061686 -0.000737412 6 1 0.000013024 0.000742368 -0.000326807 7 6 0.000772909 0.000065094 0.001579960 8 1 0.000217776 -0.000129620 0.000458258 9 6 0.000770113 -0.000062191 0.001576388 10 1 0.000217188 0.000129914 0.000457308 11 6 -0.000516775 -0.000003220 0.001324051 12 1 0.000087092 0.000042714 0.000276059 13 1 -0.000315977 0.000064380 0.000180743 14 6 -0.000514823 0.000000235 0.001322762 15 1 -0.000315474 -0.000065392 0.000180557 16 1 0.000087314 -0.000042499 0.000275731 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751943 RMS 0.000918082 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 = 0.000000486 at pt 71 Maximum DWI gradient std dev = 0.025162509 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26059 NET REACTION COORDINATE UP TO THIS POINT = 4.42599 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095466 -1.371941 0.380565 2 1 0 0.117874 -2.460857 0.199209 3 1 0 0.175633 -1.242005 1.480876 4 6 0 0.092674 1.372125 0.380609 5 1 0 0.112841 2.461083 0.199241 6 1 0 0.173216 1.242368 1.480917 7 6 0 1.242373 0.670841 -0.287927 8 1 0 2.007114 1.281681 -0.749397 9 6 0 1.243764 -0.668304 -0.287908 10 1 0 2.009777 -1.277571 -0.749347 11 6 0 -1.235786 -0.772462 -0.117015 12 1 0 -2.066730 -1.153539 0.502486 13 1 0 -1.426073 -1.136356 -1.145054 14 6 0 -1.237421 0.769943 -0.116805 15 1 0 -1.428751 1.133710 -1.144693 16 1 0 -2.069012 1.149087 0.503018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104142 0.000000 3 H 1.110853 1.769635 0.000000 4 C 2.744067 3.837354 2.837454 0.000000 5 H 3.837350 4.921942 3.919106 1.104143 0.000000 6 H 2.837504 3.919147 2.484374 1.110856 1.769634 7 C 2.436234 3.362934 2.815241 1.503513 2.172129 8 H 3.460192 4.298334 3.833724 2.224900 2.424701 9 C 1.503513 2.172132 2.144443 2.436242 3.362940 10 H 2.224903 2.424711 2.887775 3.460198 4.298339 11 C 1.542464 2.187023 2.183079 2.571320 3.517759 12 H 2.176616 2.563894 2.448115 3.325186 4.231783 13 H 2.167508 2.438260 3.077683 3.305558 4.137264 14 C 2.571309 3.517777 2.932106 1.542464 2.187018 15 H 3.305743 4.137515 3.887375 2.167515 2.438152 16 H 3.324987 4.231602 3.422274 2.176606 2.564000 6 7 8 9 10 6 H 0.000000 7 C 2.144423 0.000000 8 H 2.887738 1.082086 0.000000 9 C 2.815223 1.339145 2.144322 0.000000 10 H 3.833683 2.144323 2.559254 1.082085 0.000000 11 C 2.932271 2.872909 3.890477 2.487614 3.344945 12 H 3.422727 3.860477 4.908536 3.437958 4.266190 13 H 3.887386 3.334851 4.217846 2.842851 3.461443 14 C 2.183071 2.487666 3.345005 2.872997 3.890593 15 H 3.077651 2.843097 3.461694 3.335217 4.218299 16 H 2.447973 3.437962 4.266254 3.860435 4.908523 11 12 13 14 15 11 C 0.000000 12 H 1.104297 0.000000 13 H 1.107019 1.767802 0.000000 14 C 1.542406 2.184276 2.174134 0.000000 15 H 2.174131 2.889935 2.270067 1.107017 0.000000 16 H 2.184275 2.302628 2.890114 1.104298 1.767801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6665046 4.6144515 2.6680053 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9861062506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000148 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714221121569E-03 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 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 -0.000134488 -0.001727785 -0.002150265 2 1 -0.000045328 0.000123819 -0.000555745 3 1 0.000000620 -0.000566776 -0.000314891 4 6 -0.000137872 0.001727981 -0.002149973 5 1 -0.000045135 -0.000124105 -0.000555865 6 1 -0.000000701 0.000567013 -0.000315032 7 6 0.000646235 0.000061070 0.001282093 8 1 0.000156563 -0.000088264 0.000345243 9 6 0.000644924 -0.000059062 0.001279869 10 1 0.000156265 0.000088492 0.000344687 11 6 -0.000456117 -0.000028220 0.001010098 12 1 0.000091054 0.000038320 0.000214139 13 1 -0.000256313 0.000046015 0.000171459 14 6 -0.000454934 0.000026315 0.001009049 15 1 -0.000255927 -0.000046760 0.000171262 16 1 0.000091156 -0.000038054 0.000213872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150265 RMS 0.000706127 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.032978425 at pt 36 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.68725 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094494 -1.381539 0.367261 2 1 0 0.114776 -2.465931 0.157581 3 1 0 0.176448 -1.280070 1.470500 4 6 0 0.091681 1.381722 0.367308 5 1 0 0.109729 2.466151 0.157606 6 1 0 0.173944 1.280445 1.470543 7 6 0 1.246446 0.670684 -0.280295 8 1 0 2.023030 1.278145 -0.727488 9 6 0 1.247830 -0.668137 -0.280288 10 1 0 2.025669 -1.273999 -0.727465 11 6 0 -1.238735 -0.772269 -0.110954 12 1 0 -2.062588 -1.151488 0.519717 13 1 0 -1.445485 -1.134151 -1.136703 14 6 0 -1.240363 0.769740 -0.110750 15 1 0 -1.448139 1.131450 -1.136351 16 1 0 -2.064859 1.147049 0.520227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104664 0.000000 3 H 1.110922 1.770262 0.000000 4 C 2.763263 3.853434 2.882595 0.000000 5 H 3.853428 4.932085 3.970178 1.104666 0.000000 6 H 2.882655 3.970227 2.560516 1.110924 1.770261 7 C 2.440890 3.363149 2.831187 1.502813 2.169697 8 H 3.462896 4.294518 3.845189 2.222479 2.419808 9 C 1.502813 2.169701 2.141863 2.440898 3.363151 10 H 2.222483 2.419818 2.872404 3.462902 4.294520 11 C 1.541881 2.184627 2.182109 2.576513 3.518216 12 H 2.174665 2.569011 2.435940 3.328853 4.235256 13 H 2.166712 2.425535 3.073998 3.309765 4.129903 14 C 2.576497 3.518234 2.951174 1.541883 2.184622 15 H 3.309936 4.130147 3.905174 2.166719 2.425428 16 H 3.328658 4.235086 3.437642 2.174655 2.569116 6 7 8 9 10 6 H 0.000000 7 C 2.141846 0.000000 8 H 2.872361 1.082622 0.000000 9 C 2.831185 1.338822 2.142180 0.000000 10 H 3.845167 2.142181 2.552145 1.082621 0.000000 11 C 2.951344 2.878701 3.901721 2.494499 3.359785 12 H 3.438087 3.861352 4.914358 3.439841 4.276016 13 H 3.905196 3.352217 4.244670 2.864360 3.497991 14 C 2.182103 2.494550 3.359847 2.878774 3.901816 15 H 3.073963 2.864598 3.498242 3.352552 4.245081 16 H 2.435803 3.439841 4.276075 3.861300 4.914329 11 12 13 14 15 11 C 0.000000 12 H 1.104666 0.000000 13 H 1.107188 1.767723 0.000000 14 C 1.542010 2.182810 2.172431 0.000000 15 H 2.172426 2.886506 2.265603 1.107186 0.000000 16 H 2.182808 2.298538 2.886679 1.104667 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537480 4.6108946 2.6478333 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8655237999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115015929509E-02 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 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 -0.000090249 -0.001210351 -0.001584103 2 1 -0.000031628 0.000160524 -0.000395454 3 1 -0.000004931 -0.000418402 -0.000293868 4 6 -0.000092697 0.001210364 -0.001583809 5 1 -0.000031320 -0.000160720 -0.000395479 6 1 -0.000005905 0.000418491 -0.000293963 7 6 0.000469291 0.000068832 0.000960179 8 1 0.000091050 -0.000069872 0.000268882 9 6 0.000468790 -0.000067492 0.000958965 10 1 0.000090898 0.000069991 0.000268575 11 6 -0.000331269 -0.000039515 0.000745126 12 1 0.000084737 0.000031255 0.000149889 13 1 -0.000185602 0.000036164 0.000150604 14 6 -0.000330606 0.000038389 0.000744336 15 1 -0.000185322 -0.000036668 0.000150419 16 1 0.000084763 -0.000030990 0.000149701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584103 RMS 0.000516897 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.044977548 at pt 48 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.94854 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093527 -1.390714 0.353816 2 1 0 0.111776 -2.469807 0.115848 3 1 0 0.177167 -1.318102 1.459303 4 6 0 0.090695 1.390896 0.353864 5 1 0 0.106717 2.470020 0.115871 6 1 0 0.174577 1.318484 1.459348 7 6 0 1.250483 0.670525 -0.272572 8 1 0 2.038490 1.274823 -0.705097 9 6 0 1.251863 -0.667967 -0.272573 10 1 0 2.041113 -1.270642 -0.705094 11 6 0 -1.241642 -0.772075 -0.104852 12 1 0 -2.058057 -1.149486 0.537090 13 1 0 -1.464982 -1.132067 -1.127955 14 6 0 -1.243265 0.769538 -0.104655 15 1 0 -1.467613 1.129313 -1.127612 16 1 0 -2.060321 1.145063 0.537578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105172 0.000000 3 H 1.111021 1.770755 0.000000 4 C 2.781611 3.868091 2.927139 0.000000 5 H 3.868082 4.939830 4.019905 1.105173 0.000000 6 H 2.927204 4.019961 2.636587 1.111023 1.770754 7 C 2.445325 3.362917 2.847109 1.502154 2.167319 8 H 3.465439 4.290505 3.856476 2.220085 2.415416 9 C 1.502154 2.167324 2.139401 2.445333 3.362917 10 H 2.220090 2.415426 2.856774 3.465445 4.290504 11 C 1.541352 2.182371 2.181225 2.581470 3.518234 12 H 2.172807 2.574658 2.423867 3.332304 4.238455 13 H 2.165986 2.413040 3.070043 3.313798 4.122180 14 C 2.581452 3.518254 2.970156 1.541355 2.182366 15 H 3.313959 4.122418 3.922661 2.165992 2.412936 16 H 3.332115 4.238295 3.452985 2.172798 2.574762 6 7 8 9 10 6 H 0.000000 7 C 2.139386 0.000000 8 H 2.856729 1.083148 0.000000 9 C 2.847118 1.338493 2.140162 0.000000 10 H 3.856467 2.140163 2.545467 1.083147 0.000000 11 C 2.970326 2.884426 3.912717 2.501307 3.374217 12 H 3.453417 3.861920 4.919553 3.441363 4.284961 13 H 3.922689 3.369684 4.271562 2.885882 3.534221 14 C 2.181220 2.501355 3.374279 2.884489 3.912799 15 H 3.070006 2.886109 3.534466 3.369994 4.271939 16 H 2.423737 3.441359 4.285012 3.861862 4.919514 11 12 13 14 15 11 C 0.000000 12 H 1.105016 0.000000 13 H 1.107346 1.767601 0.000000 14 C 1.541614 2.181370 2.170806 0.000000 15 H 2.170801 2.883190 2.261381 1.107345 0.000000 16 H 2.181368 2.294550 2.883357 1.105017 1.767600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6417179 4.6071234 2.6284522 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7494229243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145974449077E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 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 -0.000049141 -0.000809174 -0.001063740 2 1 -0.000019991 0.000186759 -0.000253527 3 1 -0.000009126 -0.000290803 -0.000272695 4 6 -0.000050783 0.000809136 -0.001063521 5 1 -0.000019608 -0.000186863 -0.000253513 6 1 -0.000009798 0.000290809 -0.000272739 7 6 0.000290901 0.000077687 0.000667291 8 1 0.000031911 -0.000056959 0.000197296 9 6 0.000290807 -0.000076884 0.000666713 10 1 0.000031822 0.000056978 0.000197143 11 6 -0.000200395 -0.000050740 0.000508394 12 1 0.000074970 0.000024483 0.000090907 13 1 -0.000118314 0.000028611 0.000126736 14 6 -0.000200086 0.000050125 0.000507877 15 1 -0.000118127 -0.000028914 0.000126578 16 1 0.000074956 -0.000024251 0.000090801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063740 RMS 0.000351894 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.065929058 at pt 48 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.20984 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092579 -1.399640 0.340294 2 1 0 0.108885 -2.472614 0.073911 3 1 0 0.177808 -1.356435 1.447311 4 6 0 0.089727 1.399821 0.340345 5 1 0 0.103818 2.472820 0.073935 6 1 0 0.175132 1.356820 1.447357 7 6 0 1.254331 0.670365 -0.264762 8 1 0 2.053290 1.271629 -0.682457 9 6 0 1.255708 -0.667798 -0.264769 10 1 0 2.055900 -1.267416 -0.682466 11 6 0 -1.244377 -0.771893 -0.098722 12 1 0 -2.053144 -1.147528 0.554412 13 1 0 -1.484266 -1.130032 -1.118895 14 6 0 -1.245995 0.769349 -0.098531 15 1 0 -1.486876 1.127229 -1.118560 16 1 0 -2.055401 1.143121 0.554881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105667 0.000000 3 H 1.111133 1.771111 0.000000 4 C 2.799462 3.881637 2.971544 0.000000 5 H 3.881627 4.945437 4.068762 1.105668 0.000000 6 H 2.971612 4.068822 2.713256 1.111134 1.771110 7 C 2.449629 3.362300 2.863217 1.501520 2.165004 8 H 3.467865 4.286275 3.867824 2.217687 2.411520 9 C 1.501521 2.165009 2.137125 2.449637 3.362299 10 H 2.217691 2.411529 2.840969 3.467871 4.286273 11 C 1.540861 2.180269 2.180485 2.586301 3.517898 12 H 2.171067 2.580912 2.412065 3.335672 4.241494 13 H 2.165263 2.400718 3.065805 3.317679 4.114050 14 C 2.586283 3.517920 2.989280 1.540864 2.180265 15 H 3.317831 4.114282 3.939981 2.165269 2.400619 16 H 3.335491 4.241345 3.468635 2.171059 2.581015 6 7 8 9 10 6 H 0.000000 7 C 2.137111 0.000000 8 H 2.840923 1.083662 0.000000 9 C 2.863232 1.338164 2.138218 0.000000 10 H 3.867823 2.138220 2.539047 1.083661 0.000000 11 C 2.989446 2.889848 3.923179 2.507755 3.387939 12 H 3.469053 3.862017 4.923918 3.442339 4.292842 13 H 3.940011 3.386870 4.297995 2.907001 3.569612 14 C 2.180480 2.507800 3.387999 2.889904 3.923252 15 H 3.065765 2.907218 3.569848 3.387160 4.298345 16 H 2.411941 3.442331 4.292885 3.861955 4.923872 11 12 13 14 15 11 C 0.000000 12 H 1.105346 0.000000 13 H 1.107504 1.767452 0.000000 14 C 1.541242 2.179963 2.169231 0.000000 15 H 2.169226 2.879934 2.257263 1.107503 0.000000 16 H 2.179962 2.290650 2.880095 1.105347 1.767450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296952 4.6038857 2.6099207 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6379732169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165810781903E-02 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 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 -0.000013355 -0.000483438 -0.000598629 2 1 -0.000010165 0.000206311 -0.000127279 3 1 -0.000012736 -0.000177563 -0.000252984 4 6 -0.000014310 0.000483431 -0.000598517 5 1 -0.000009735 -0.000206347 -0.000127265 6 1 -0.000013142 0.000177535 -0.000252993 7 6 0.000135426 0.000085793 0.000406639 8 1 -0.000016582 -0.000045967 0.000131190 9 6 0.000135515 -0.000085413 0.000406413 10 1 -0.000016643 0.000045901 0.000131124 11 6 -0.000087008 -0.000060685 0.000299097 12 1 0.000063742 0.000018553 0.000039292 13 1 -0.000058944 0.000022244 0.000102958 14 6 -0.000086938 0.000060399 0.000298856 15 1 -0.000058837 -0.000022383 0.000102839 16 1 0.000063712 -0.000018369 0.000039259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598629 RMS 0.000211975 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.108964083 at pt 48 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.47116 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091653 -1.408372 0.326719 2 1 0 0.106115 -2.474372 0.031763 3 1 0 0.178362 -1.395138 1.434497 4 6 0 0.088783 1.408550 0.326771 5 1 0 0.101043 2.474571 0.031787 6 1 0 0.175602 1.395526 1.434544 7 6 0 1.257942 0.670206 -0.256865 8 1 0 2.067371 1.268532 -0.659666 9 6 0 1.259317 -0.667632 -0.256875 10 1 0 2.069972 -1.264290 -0.659683 11 6 0 -1.246898 -0.771728 -0.092568 12 1 0 -2.047853 -1.145607 0.571628 13 1 0 -1.503242 -1.128029 -1.109555 14 6 0 -1.248513 0.769178 -0.092381 15 1 0 -1.505838 1.125181 -1.109222 16 1 0 -2.050103 1.141214 0.572086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106148 0.000000 3 H 1.111245 1.771335 0.000000 4 C 2.816924 3.894151 3.015916 0.000000 5 H 3.894139 4.948945 4.116822 1.106149 0.000000 6 H 3.015985 4.116884 2.790666 1.111247 1.771334 7 C 2.453831 3.361306 2.879556 1.500905 2.162746 8 H 3.470192 4.281814 3.879306 2.215281 2.408129 9 C 1.500905 2.162751 2.135057 2.453839 3.361304 10 H 2.215286 2.408138 2.825048 3.470198 4.281810 11 C 1.540401 2.178325 2.179893 2.591043 3.517224 12 H 2.169450 2.587789 2.400592 3.338996 4.244393 13 H 2.164524 2.388572 3.061264 3.321416 4.105498 14 C 2.591025 3.517249 3.008586 1.540404 2.178321 15 H 3.321565 4.105730 3.957151 2.164530 2.388477 16 H 3.338819 4.244253 3.484665 2.169443 2.587893 6 7 8 9 10 6 H 0.000000 7 C 2.135044 0.000000 8 H 2.825001 1.084167 0.000000 9 C 2.879576 1.337839 2.136334 0.000000 10 H 3.879310 2.136336 2.532824 1.084166 0.000000 11 C 3.008749 2.894891 3.933020 2.513752 3.400862 12 H 3.485074 3.861588 4.927395 3.442710 4.299616 13 H 3.957181 3.403655 4.323792 2.927586 3.603999 14 C 2.179889 2.513795 3.400919 2.894942 3.933086 15 H 3.061221 2.927797 3.604229 3.403932 4.324127 16 H 2.400473 3.442698 4.299653 3.861523 4.927344 11 12 13 14 15 11 C 0.000000 12 H 1.105654 0.000000 13 H 1.107666 1.767282 0.000000 14 C 1.540907 2.178590 2.167700 0.000000 15 H 2.167694 2.876720 2.253211 1.107665 0.000000 16 H 2.178589 2.286822 2.876879 1.105655 1.767280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174691 4.6014190 2.5922458 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5312409577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175945664901E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 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 0.000016568 -0.000212203 -0.000191472 2 1 -0.000002054 0.000219655 -0.000015461 3 1 -0.000015770 -0.000075588 -0.000233890 4 6 0.000016174 0.000212267 -0.000191467 5 1 -0.000001594 -0.000219677 -0.000015459 6 1 -0.000015946 0.000075556 -0.000233912 7 6 0.000011458 0.000092998 0.000176350 8 1 -0.000054982 -0.000036531 0.000072416 9 6 0.000011635 -0.000092940 0.000176317 10 1 -0.000055031 0.000036393 0.000072395 11 6 0.000001268 -0.000068598 0.000116321 12 1 0.000052075 0.000013492 -0.000004887 13 1 -0.000008539 0.000016737 0.000080661 14 6 0.000001164 0.000068559 0.000116347 15 1 -0.000008496 -0.000016753 0.000080616 16 1 0.000052069 -0.000013369 -0.000004875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233912 RMS 0.000105794 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227327437 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.73249 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371812 -1.414933 0.518434 2 1 0 0.248000 -2.483947 0.408824 3 1 0 0.024664 -1.036727 1.475268 4 6 0 0.368941 1.415594 0.518514 5 1 0 0.242073 2.484177 0.408416 6 1 0 0.023100 1.036606 1.475537 7 6 0 1.231192 0.712609 -0.278597 8 1 0 1.813242 1.221992 -1.046615 9 6 0 1.232803 -0.710134 -0.278469 10 1 0 1.816314 -1.218323 -1.046163 11 6 0 -1.498609 -0.685031 -0.256339 12 1 0 -1.999960 -1.251667 0.518763 13 1 0 -1.307602 -1.246961 -1.163053 14 6 0 -1.500155 0.682112 -0.256121 15 1 0 -1.310568 1.244776 -1.162667 16 1 0 -2.001876 1.247489 0.519604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081728 0.000000 3 H 1.085856 1.811526 0.000000 4 C 2.830529 3.902958 2.654767 0.000000 5 H 3.902819 4.968128 3.685404 1.081705 0.000000 6 H 2.654748 3.685478 2.073334 1.085878 1.811672 7 C 2.429038 3.414262 2.755345 1.368595 2.142148 8 H 3.388285 4.278115 3.828932 2.138484 2.485718 9 C 1.368613 2.142107 2.154497 2.429024 3.414232 10 H 2.138506 2.485639 3.098484 3.388307 4.278147 11 C 2.152093 2.594067 2.332920 2.915607 3.676378 12 H 2.377384 2.565916 2.249490 3.567348 4.358374 13 H 2.382445 2.533935 2.963084 3.567585 4.335020 14 C 2.915784 3.677245 2.877011 2.152110 2.593146 15 H 3.567991 4.336139 3.734542 2.382498 2.532807 16 H 3.566916 4.358650 3.199657 2.376769 2.564579 6 7 8 9 10 6 H 0.000000 7 C 2.154401 0.000000 8 H 3.098423 1.090002 0.000000 9 C 2.755180 1.422743 2.158719 0.000000 10 H 3.828746 2.158709 2.440318 1.089999 0.000000 11 C 2.877330 3.066872 3.902516 2.731617 3.449194 12 H 3.200685 3.864519 4.807276 3.373365 4.124810 13 H 3.734648 3.326808 3.981075 2.743051 3.126234 14 C 2.333369 2.731610 3.448906 3.067232 3.903177 15 H 2.963465 2.743233 3.126048 3.327494 3.982189 16 H 2.249179 3.372825 4.124174 3.864241 4.807332 11 12 13 14 15 11 C 0.000000 12 H 1.083149 0.000000 13 H 1.083687 1.818759 0.000000 14 C 1.367145 2.142371 2.140309 0.000000 15 H 2.140315 3.087830 2.491739 1.083679 0.000000 16 H 2.142429 2.499157 3.087982 1.083109 1.818777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3830703 3.8271870 2.4370781 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9226932241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000866 -0.000003 -0.002919 Rot= 0.999999 0.000001 0.001461 -0.000001 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111868688149 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.41D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.38D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 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 0.010158120 -0.003786292 0.003824590 2 1 0.000387125 -0.000198429 0.000257774 3 1 -0.000494025 0.000083558 -0.000609679 4 6 0.010108543 0.003797767 0.003804356 5 1 0.000424213 0.000216438 0.000283948 6 1 -0.000497662 -0.000070164 -0.000616655 7 6 -0.000163225 0.002648831 0.000650984 8 1 -0.000235751 -0.000164693 -0.000297400 9 6 -0.000175731 -0.002648008 0.000661920 10 1 -0.000238980 0.000161126 -0.000298610 11 6 -0.010512703 0.002422390 -0.004199170 12 1 0.000505344 -0.000028598 0.000073434 13 1 0.000356852 -0.000018399 0.000287636 14 6 -0.010430664 -0.002461779 -0.004174789 15 1 0.000361545 0.000020453 0.000287831 16 1 0.000446999 0.000025799 0.000063829 ------------------------------------------------------------------- Cartesian Forces: Max 0.010512703 RMS 0.003377425 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 = 0.000018268 at pt 23 Maximum DWI gradient std dev = 0.030941931 at pt 22 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388993 -1.420954 0.524184 2 1 0 0.256834 -2.488553 0.414259 3 1 0 0.014601 -1.034573 1.467057 4 6 0 0.386067 1.421658 0.524226 5 1 0 0.251414 2.488932 0.414172 6 1 0 0.012883 1.034530 1.467276 7 6 0 1.230624 0.717297 -0.277193 8 1 0 1.809416 1.219390 -1.052669 9 6 0 1.232225 -0.714822 -0.277070 10 1 0 1.812395 -1.215752 -1.052272 11 6 0 -1.515948 -0.680003 -0.263251 12 1 0 -1.992766 -1.253872 0.521642 13 1 0 -1.301068 -1.248978 -1.159947 14 6 0 -1.517415 0.677033 -0.262996 15 1 0 -1.303937 1.246808 -1.159522 16 1 0 -1.995278 1.249569 0.522222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081350 0.000000 3 H 1.085574 1.811386 0.000000 4 C 2.842613 3.913892 2.657064 0.000000 5 H 3.913852 4.977488 3.685069 1.081349 0.000000 6 H 2.657119 3.685169 2.069104 1.085578 1.811411 7 C 2.433652 3.421089 2.755026 1.360762 2.139049 8 H 3.387547 4.279162 3.827627 2.133877 2.488118 9 C 1.360761 2.139029 2.151007 2.433641 3.421089 10 H 2.133868 2.488073 3.100308 3.387578 4.279229 11 C 2.190402 2.621570 2.337150 2.941898 3.691154 12 H 2.387614 2.568398 2.229670 3.580128 4.365372 13 H 2.392108 2.538056 2.945863 3.579827 4.342812 14 C 2.942039 3.691554 2.875718 2.190303 2.621123 15 H 3.580200 4.343468 3.720506 2.392007 2.537421 16 H 3.580006 4.365457 3.185849 2.387556 2.568135 6 7 8 9 10 6 H 0.000000 7 C 2.150977 0.000000 8 H 3.100295 1.090165 0.000000 9 C 2.754954 1.432120 2.162378 0.000000 10 H 3.827549 2.162378 2.435143 1.090167 0.000000 11 C 2.876052 3.081606 3.910105 2.748429 3.462289 12 H 3.186477 3.861850 4.801257 3.365871 4.117998 13 H 3.720642 3.324899 3.972336 2.735392 3.115501 14 C 2.337404 2.748370 3.462013 3.081880 3.910655 15 H 2.946040 2.735486 3.115307 3.325483 3.973314 16 H 2.229817 3.365831 4.117874 3.861926 4.801584 11 12 13 14 15 11 C 0.000000 12 H 1.082930 0.000000 13 H 1.083499 1.818299 0.000000 14 C 1.357037 2.137758 2.135614 0.000000 15 H 2.135615 3.090986 2.495787 1.083502 0.000000 16 H 2.137749 2.503442 3.091012 1.082920 1.818302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3604122 3.7811367 2.4147753 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7297309646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000348 0.000002 -0.000121 Rot= 1.000000 -0.000001 -0.000050 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109530565187 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.36D-05 Max=6.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.84D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 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 0.015344549 -0.005877141 0.005816236 2 1 0.000826264 -0.000399295 0.000503857 3 1 -0.000627594 0.000052194 -0.000719489 4 6 0.015326473 0.005911288 0.005806245 5 1 0.000834153 0.000404083 0.000508644 6 1 -0.000632768 -0.000052917 -0.000722544 7 6 -0.000027149 0.003470904 0.000854363 8 1 -0.000277817 -0.000219783 -0.000431246 9 6 -0.000023542 -0.003471378 0.000846030 10 1 -0.000281045 0.000219194 -0.000433690 11 6 -0.016056816 0.003350268 -0.006378828 12 1 0.000447721 -0.000085701 0.000080423 13 1 0.000372570 -0.000084517 0.000281898 14 6 -0.016037263 -0.003390445 -0.006375666 15 1 0.000375954 0.000084838 0.000283478 16 1 0.000436312 0.000088408 0.000080289 ------------------------------------------------------------------- Cartesian Forces: Max 0.016056816 RMS 0.005118496 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 = 0.000017287 at pt 45 Maximum DWI gradient std dev = 0.020406212 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 0.52228 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405959 -1.427416 0.530434 2 1 0 0.269060 -2.494151 0.421330 3 1 0 0.006832 -1.033933 1.459826 4 6 0 0.403018 1.428160 0.530468 5 1 0 0.263702 2.494575 0.421280 6 1 0 0.005058 1.033873 1.460023 7 6 0 1.230613 0.721073 -0.276226 8 1 0 1.806403 1.216813 -1.058267 9 6 0 1.232217 -0.718599 -0.276111 10 1 0 1.809347 -1.213182 -1.057900 11 6 0 -1.533680 -0.676205 -0.270281 12 1 0 -1.988857 -1.255681 0.523031 13 1 0 -1.297140 -1.250753 -1.157725 14 6 0 -1.535133 0.673195 -0.270021 15 1 0 -1.299980 1.248590 -1.157287 16 1 0 -1.991444 1.251379 0.523584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081003 0.000000 3 H 1.085312 1.810932 0.000000 4 C 2.855578 3.926115 2.661310 0.000000 5 H 3.926088 4.988729 3.687130 1.081005 0.000000 6 H 2.661354 3.687213 2.067807 1.085314 1.810948 7 C 2.438598 3.427657 2.755279 1.354858 2.136993 8 H 3.387796 4.280641 3.826892 2.130313 2.490313 9 C 1.354857 2.136979 2.148135 2.438590 3.427662 10 H 2.130304 2.490279 3.101634 3.387825 4.280706 11 C 2.228825 2.652003 2.344016 2.969907 3.709809 12 H 2.400978 2.577274 2.215746 3.595014 4.375934 13 H 2.404504 2.548026 2.932392 3.594038 4.353960 14 C 2.970040 3.710143 2.878248 2.228719 2.651628 15 H 3.594390 4.354541 3.710384 2.404364 2.547441 16 H 3.594932 4.375994 3.176839 2.400989 2.577148 6 7 8 9 10 6 H 0.000000 7 C 2.148113 0.000000 8 H 3.101627 1.090358 0.000000 9 C 2.755221 1.439673 2.165012 0.000000 10 H 3.826833 2.165014 2.429997 1.090359 0.000000 11 C 2.878547 3.097375 3.919259 2.766228 3.476279 12 H 3.177375 3.861522 4.797680 3.361905 4.114305 13 H 3.710505 3.324857 3.966202 2.730949 3.108318 14 C 2.344213 2.766167 3.476020 3.097638 3.919786 15 H 2.932497 2.731014 3.108123 3.325407 3.967129 16 H 2.215908 3.361930 4.114254 3.861647 4.798037 11 12 13 14 15 11 C 0.000000 12 H 1.082739 0.000000 13 H 1.083334 1.817536 0.000000 14 C 1.349401 2.134329 2.132190 0.000000 15 H 2.132190 3.093444 2.499345 1.083337 0.000000 16 H 2.134326 2.507061 3.093464 1.082739 1.817542 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3350241 3.7314639 2.3905857 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4958491162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000376 0.000001 -0.000093 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106565238761 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.03D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.26D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.63D-08 Max=5.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.72D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.29D-09 NDo= 51 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 0.017301080 -0.006979637 0.006938963 2 1 0.001222996 -0.000536602 0.000697188 3 1 -0.000500306 -0.000055731 -0.000661755 4 6 0.017284392 0.007018693 0.006932937 5 1 0.001226610 0.000540347 0.000699473 6 1 -0.000504153 0.000054800 -0.000663528 7 6 0.000423481 0.003232202 0.000648677 8 1 -0.000229851 -0.000234666 -0.000448441 9 6 0.000425642 -0.003232491 0.000640666 10 1 -0.000232551 0.000234274 -0.000450727 11 6 -0.018595829 0.002822888 -0.007365151 12 1 0.000210339 -0.000099345 0.000000133 13 1 0.000173286 -0.000094327 0.000197347 14 6 -0.018586214 -0.002864055 -0.007362270 15 1 0.000175611 0.000094408 0.000198313 16 1 0.000205468 0.000099243 -0.000001823 ------------------------------------------------------------------- Cartesian Forces: Max 0.018595829 RMS 0.005839981 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 = 0.000010720 at pt 45 Maximum DWI gradient std dev = 0.011113921 at pt 47 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.78344 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422663 -1.434134 0.537041 2 1 0 0.284533 -2.500574 0.429814 3 1 0 0.001745 -1.034814 1.453928 4 6 0 0.419707 1.434915 0.537070 5 1 0 0.279203 2.501040 0.429782 6 1 0 -0.000067 1.034743 1.454112 7 6 0 1.231082 0.724066 -0.275608 8 1 0 1.804298 1.214323 -1.063272 9 6 0 1.232688 -0.721592 -0.275500 10 1 0 1.807214 -1.210694 -1.062930 11 6 0 -1.551678 -0.673492 -0.277390 12 1 0 -1.988149 -1.257216 0.523017 13 1 0 -1.296235 -1.252248 -1.156596 14 6 0 -1.553125 0.670443 -0.277129 15 1 0 -1.299053 1.250086 -1.156150 16 1 0 -1.990777 1.252908 0.523551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080681 0.000000 3 H 1.085039 1.810312 0.000000 4 C 2.869051 3.939270 2.667373 0.000000 5 H 3.939248 5.001616 3.691628 1.080682 0.000000 6 H 2.667409 3.691700 2.069557 1.085041 1.810324 7 C 2.443719 3.433930 2.756123 1.350586 2.135716 8 H 3.388841 4.282458 3.826762 2.127639 2.492140 9 C 1.350585 2.135706 2.145751 2.443713 3.433936 10 H 2.127631 2.492114 3.102455 3.388868 4.282520 11 C 2.267133 2.685151 2.353963 2.999181 3.732274 12 H 2.417335 2.592241 2.208107 3.611861 4.390224 13 H 2.419938 2.563951 2.923503 3.610237 4.368727 14 C 2.999308 3.732573 2.884801 2.267025 2.684815 15 H 3.610573 4.369265 3.704774 2.419772 2.563388 16 H 3.611795 4.390268 3.173234 2.417383 2.592187 6 7 8 9 10 6 H 0.000000 7 C 2.145735 0.000000 8 H 3.102452 1.090571 0.000000 9 C 2.756076 1.445659 2.166816 0.000000 10 H 3.826716 2.166818 2.425019 1.090572 0.000000 11 C 2.885076 3.113988 3.929889 2.784782 3.491105 12 H 3.173717 3.863512 4.796610 3.361297 4.113657 13 H 3.704886 3.327054 3.963078 2.730088 3.105141 14 C 2.354124 2.784723 3.490861 3.114244 3.930399 15 H 2.923561 2.730135 3.104947 3.327578 3.963966 16 H 2.208272 3.361354 4.113647 3.863659 4.796978 11 12 13 14 15 11 C 0.000000 12 H 1.082540 0.000000 13 H 1.083149 1.816554 0.000000 14 C 1.343936 2.131982 2.129835 0.000000 15 H 2.129834 3.095322 2.502336 1.083151 0.000000 16 H 2.131979 2.510125 3.095334 1.082540 1.816559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3076772 3.6789428 2.3649364 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2254999205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000401 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103382468908 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.20D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.42D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.40D-09 Max=4.01D-08 NDo= 51 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 0.017524586 -0.007261620 0.007304192 2 1 0.001537226 -0.000613236 0.000828326 3 1 -0.000289977 -0.000180725 -0.000526530 4 6 0.017509765 0.007300584 0.007300420 5 1 0.001538551 0.000617104 0.000829272 6 1 -0.000293022 0.000180155 -0.000527742 7 6 0.000810978 0.002652714 0.000425179 8 1 -0.000154859 -0.000227701 -0.000407696 9 6 0.000811881 -0.002652193 0.000417470 10 1 -0.000157206 0.000227529 -0.000409709 11 6 -0.019263364 0.002064643 -0.007599002 12 1 -0.000075065 -0.000093629 -0.000104269 13 1 -0.000082252 -0.000087458 0.000086293 14 6 -0.019258820 -0.002106467 -0.007597939 15 1 -0.000080679 0.000087080 0.000087002 16 1 -0.000077743 0.000093220 -0.000105267 ------------------------------------------------------------------- Cartesian Forces: Max 0.019263364 RMS 0.005980016 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 = 0.000006154 at pt 34 Maximum DWI gradient std dev = 0.007645939 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 1.04462 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439090 -1.440889 0.543810 2 1 0 0.303029 -2.507594 0.439463 3 1 0 -0.000834 -1.037128 1.449428 4 6 0 0.436121 1.441706 0.543836 5 1 0 0.297706 2.508104 0.439437 6 1 0 -0.002677 1.037051 1.449603 7 6 0 1.231902 0.726424 -0.275209 8 1 0 1.803022 1.211931 -1.067647 9 6 0 1.233509 -0.723949 -0.275108 10 1 0 1.805914 -1.208304 -1.067327 11 6 0 -1.569789 -0.671569 -0.284513 12 1 0 -1.990458 -1.258515 0.521705 13 1 0 -1.298191 -1.253499 -1.156524 14 6 0 -1.571233 0.668480 -0.284251 15 1 0 -1.300995 1.251331 -1.156072 16 1 0 -1.993110 1.254198 0.522230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080398 0.000000 3 H 1.084758 1.809595 0.000000 4 C 2.882596 3.952920 2.675004 0.000000 5 H 3.952901 5.015701 3.698362 1.080399 0.000000 6 H 2.675034 3.698425 2.074180 1.084760 1.809603 7 C 2.448792 3.439830 2.757557 1.347491 2.134906 8 H 3.390363 4.284417 3.827248 2.125581 2.493460 9 C 1.347490 2.134898 2.143760 2.448788 3.439836 10 H 2.125574 2.493438 3.102853 3.390388 4.284474 11 C 2.305117 2.720768 2.366813 3.029153 3.757920 12 H 2.436484 2.612862 2.206420 3.630423 4.407934 13 H 2.438113 2.585311 2.919065 3.628112 4.386757 14 C 3.029276 3.758199 2.894977 2.305011 2.720455 15 H 3.628435 4.387270 3.703525 2.437930 2.584758 16 H 3.630366 4.407968 3.174750 2.436552 2.612848 6 7 8 9 10 6 H 0.000000 7 C 2.143747 0.000000 8 H 3.102851 1.090805 0.000000 9 C 2.757518 1.450374 2.167971 0.000000 10 H 3.827213 2.167974 2.420237 1.090806 0.000000 11 C 2.895234 3.131124 3.941666 2.803803 3.506602 12 H 3.175199 3.867642 4.797879 3.363724 4.115822 13 H 3.703630 3.331393 3.962798 2.732549 3.105716 14 C 2.366952 2.803747 3.506372 3.131376 3.942163 15 H 2.919091 2.732584 3.105527 3.331898 3.963656 16 H 2.206580 3.363800 4.115837 3.867801 4.798249 11 12 13 14 15 11 C 0.000000 12 H 1.082338 0.000000 13 H 1.082964 1.815410 0.000000 14 C 1.340049 2.130405 2.128242 0.000000 15 H 2.128241 3.096712 2.504831 1.082966 0.000000 16 H 2.130402 2.512715 3.096719 1.082339 1.815414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2795341 3.6246395 2.3384116 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9284951580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000421 0.000000 -0.000025 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100202867928 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.26D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.72D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.24D-08 NDo= 51 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 0.016868923 -0.007016771 0.007171251 2 1 0.001750235 -0.000636394 0.000896212 3 1 -0.000084693 -0.000288678 -0.000376320 4 6 0.016855635 0.007053872 0.007168820 5 1 0.001750444 0.000640450 0.000896495 6 1 -0.000087172 0.000288561 -0.000377156 7 6 0.001066581 0.002056154 0.000278086 8 1 -0.000082054 -0.000211323 -0.000345264 9 6 0.001066251 -0.002055007 0.000271025 10 1 -0.000084111 0.000211319 -0.000347001 11 6 -0.018868150 0.001424855 -0.007406166 12 1 -0.000329621 -0.000082200 -0.000196073 13 1 -0.000312858 -0.000074722 -0.000015974 14 6 -0.018866348 -0.001465373 -0.007405850 15 1 -0.000311791 0.000073924 -0.000015434 16 1 -0.000331269 0.000081333 -0.000196650 ------------------------------------------------------------------- Cartesian Forces: Max 0.018868150 RMS 0.005804191 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= -0.0001390507 Current lowest Hessian eigenvalue = 0.0000206503 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003498 at pt 34 Maximum DWI gradient std dev = 0.005483061 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.30584 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455254 -1.447527 0.550603 2 1 0 0.324171 -2.514975 0.449985 3 1 0 -0.001231 -1.040705 1.446254 4 6 0 0.452272 1.448380 0.550628 5 1 0 0.318847 2.515535 0.449960 6 1 0 -0.003100 1.040628 1.446423 7 6 0 1.232979 0.728282 -0.274929 8 1 0 1.802464 1.209633 -1.071416 9 6 0 1.234585 -0.725806 -0.274835 10 1 0 1.805334 -1.206005 -1.071115 11 6 0 -1.587922 -0.670192 -0.291604 12 1 0 -1.995450 -1.259621 0.519277 13 1 0 -1.302670 -1.254543 -1.157399 14 6 0 -1.589364 0.667065 -0.291342 15 1 0 -1.305464 1.252365 -1.156942 16 1 0 -1.998117 1.255292 0.519795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080164 0.000000 3 H 1.084469 1.808843 0.000000 4 C 2.895908 3.966702 2.683907 0.000000 5 H 3.966685 5.030513 3.707006 1.080164 0.000000 6 H 2.683933 3.707063 2.081334 1.084470 1.808850 7 C 2.453672 3.445309 2.759540 1.345209 2.134332 8 H 3.392112 4.286341 3.828316 2.123922 2.494210 9 C 1.345209 2.134325 2.142091 2.453669 3.445315 10 H 2.123916 2.494192 3.102926 3.392135 4.286393 11 C 2.342676 2.758492 2.382231 3.059428 3.786099 12 H 2.458096 2.638438 2.210005 3.650424 4.428609 13 H 2.458620 2.611319 2.918644 3.647324 4.407540 14 C 3.059548 3.786366 2.908245 2.342572 2.758195 15 H 3.647637 4.408036 3.706188 2.458425 2.610770 16 H 3.650371 4.428636 3.180800 2.458179 2.638449 6 7 8 9 10 6 H 0.000000 7 C 2.142080 0.000000 8 H 3.102924 1.091056 0.000000 9 C 2.759509 1.454089 2.168629 0.000000 10 H 3.828288 2.168632 2.415639 1.091057 0.000000 11 C 2.908489 3.148570 3.954310 2.823105 3.522630 12 H 3.181227 3.873664 4.801216 3.368783 4.120459 13 H 3.706289 3.337643 3.965024 2.737909 3.109581 14 C 2.382354 2.823054 3.522413 3.148818 3.954796 15 H 2.918646 2.737937 3.109399 3.338132 3.965856 16 H 2.210161 3.368874 4.120492 3.873830 4.801585 11 12 13 14 15 11 C 0.000000 12 H 1.082143 0.000000 13 H 1.082790 1.814170 0.000000 14 C 1.337258 2.129349 2.127163 0.000000 15 H 2.127162 3.097719 2.506909 1.082792 0.000000 16 H 2.129347 2.514915 3.097725 1.082143 1.814173 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2514624 3.5693797 2.3114501 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6134276733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000435 0.000001 0.000005 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971435257954E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.10D-09 Max=4.15D-08 NDo= 51 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 0.015790231 -0.006480306 0.006753065 2 1 0.001863528 -0.000618344 0.000909983 3 1 0.000080220 -0.000366267 -0.000241339 4 6 0.015778426 0.006514727 0.006751432 5 1 0.001863199 0.000622507 0.000909933 6 1 0.000078140 0.000366518 -0.000241917 7 6 0.001212183 0.001549028 0.000207021 8 1 -0.000022784 -0.000191903 -0.000280883 9 6 0.001210950 -0.001547437 0.000200722 10 1 -0.000024587 0.000192017 -0.000282367 11 6 -0.017904578 0.000964380 -0.006984355 12 1 -0.000523501 -0.000069797 -0.000262414 13 1 -0.000486668 -0.000061210 -0.000096093 14 6 -0.017904198 -0.001002572 -0.006984353 15 1 -0.000485938 0.000060097 -0.000095669 16 1 -0.000524623 0.000068563 -0.000262765 ------------------------------------------------------------------- Cartesian Forces: Max 0.017904578 RMS 0.005464952 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 = 0.000001970 at pt 34 Maximum DWI gradient std dev = 0.004112700 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.56708 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471179 -1.453953 0.557340 2 1 0 0.347513 -2.522502 0.461095 3 1 0 0.000192 -1.045339 1.444264 4 6 0 0.468186 1.454840 0.557362 5 1 0 0.342183 2.523113 0.461068 6 1 0 -0.001702 1.045265 1.444427 7 6 0 1.234258 0.729750 -0.274699 8 1 0 1.802502 1.207416 -1.074645 9 6 0 1.235864 -0.727273 -0.274611 10 1 0 1.805352 -1.203786 -1.074360 11 6 0 -1.606035 -0.669190 -0.298639 12 1 0 -2.002742 -1.260571 0.515932 13 1 0 -1.309268 -1.255415 -1.159081 14 6 0 -1.607477 0.666024 -0.298376 15 1 0 -1.312054 1.253223 -1.158620 16 1 0 -2.005422 1.256225 0.516446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079979 0.000000 3 H 1.084172 1.808111 0.000000 4 C 2.908795 3.980337 2.693791 0.000000 5 H 3.980321 5.045618 3.717187 1.079979 0.000000 6 H 2.693814 3.717238 2.090605 1.084173 1.808117 7 C 2.458279 3.450341 2.762009 1.343483 2.133846 8 H 3.393917 4.288097 3.829899 2.122514 2.494394 9 C 1.343483 2.133841 2.140696 2.458277 3.450347 10 H 2.122509 2.494379 3.102769 3.393939 4.288143 11 C 2.379784 2.797912 2.399826 3.089764 3.816216 12 H 2.481814 2.668179 2.218078 3.671603 4.451736 13 H 2.481030 2.641098 2.921681 3.667562 4.430513 14 C 3.089881 3.816475 2.924065 2.379685 2.797626 15 H 3.667866 4.430997 3.712193 2.480827 2.640551 16 H 3.671552 4.451758 3.190694 2.481907 2.668206 6 7 8 9 10 6 H 0.000000 7 C 2.140687 0.000000 8 H 3.102768 1.091320 0.000000 9 C 2.761983 1.457024 2.168906 0.000000 10 H 3.829878 2.168909 2.411203 1.091320 0.000000 11 C 2.924299 3.166208 3.967614 2.842594 3.539081 12 H 3.191105 3.881321 4.806327 3.376083 4.127207 13 H 3.712293 3.345525 3.969355 2.745708 3.116199 14 C 2.399938 2.842548 3.538878 3.166453 3.968090 15 H 2.921664 2.745732 3.116025 3.346001 3.970165 16 H 2.218231 3.376184 4.127256 3.881490 4.806695 11 12 13 14 15 11 C 0.000000 12 H 1.081958 0.000000 13 H 1.082632 1.812899 0.000000 14 C 1.335215 2.128639 2.126422 0.000000 15 H 2.126421 3.098441 2.508640 1.082634 0.000000 16 H 2.128637 2.516798 3.098445 1.081958 1.812902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2240390 3.5137363 2.2843468 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2869508712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000443 0.000001 0.000029 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942662748920E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 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 0.014528516 -0.005811241 0.006195780 2 1 0.001889701 -0.000572037 0.000882676 3 1 0.000198612 -0.000412016 -0.000132425 4 6 0.014518146 0.005842665 0.006194633 5 1 0.001889146 0.000576197 0.000882473 6 1 0.000196830 0.000412518 -0.000132827 7 6 0.001287442 0.001148407 0.000187128 8 1 0.000020653 -0.000172261 -0.000223703 9 6 0.001285653 -0.001146510 0.000181631 10 1 0.000019078 0.000172451 -0.000224959 11 6 -0.016662492 0.000650786 -0.006450990 12 1 -0.000654223 -0.000058061 -0.000302349 13 1 -0.000599868 -0.000048802 -0.000151871 14 6 -0.016662782 -0.000686162 -0.006451091 15 1 -0.000599357 0.000047489 -0.000151529 16 1 -0.000655053 0.000056577 -0.000302575 ------------------------------------------------------------------- Cartesian Forces: Max 0.016662782 RMS 0.005049206 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 = 0.000001071 at pt 34 Maximum DWI gradient std dev = 0.003248267 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82834 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486897 -1.460113 0.563975 2 1 0 0.372589 -2.529987 0.472538 3 1 0 0.003108 -1.050815 1.443293 4 6 0 0.483894 1.461034 0.563996 5 1 0 0.367251 2.530653 0.472508 6 1 0 0.001192 1.050748 1.443453 7 6 0 1.235717 0.730913 -0.274470 8 1 0 1.803024 1.205267 -1.077417 9 6 0 1.237320 -0.728434 -0.274388 10 1 0 1.805853 -1.201634 -1.077148 11 6 0 -1.624123 -0.668444 -0.305605 12 1 0 -2.011982 -1.261390 0.511858 13 1 0 -1.317595 -1.256146 -1.161431 14 6 0 -1.625564 0.665240 -0.305343 15 1 0 -1.320376 1.253936 -1.160965 16 1 0 -2.014672 1.257023 0.512369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079842 0.000000 3 H 1.083871 1.807438 0.000000 4 C 2.921148 3.993620 2.704386 0.000000 5 H 3.993606 5.060642 3.728530 1.079842 0.000000 6 H 2.704406 3.728576 2.101564 1.083872 1.807443 7 C 2.462583 3.454921 2.764885 1.342140 2.133371 8 H 3.395674 4.289595 3.831916 2.121263 2.494064 9 C 1.342140 2.133366 2.139541 2.462582 3.454927 10 H 2.121259 2.494052 3.102461 3.395694 4.289636 11 C 2.416467 2.838609 2.419242 3.120035 3.847759 12 H 2.507310 2.701308 2.229911 3.693739 4.476816 13 H 2.504959 2.673807 2.927628 3.688567 4.455144 14 C 3.120149 3.848011 2.941963 2.416371 2.838332 15 H 3.688864 4.455618 3.720974 2.504749 2.673261 16 H 3.693688 4.476834 3.203774 2.507412 2.701347 6 7 8 9 10 6 H 0.000000 7 C 2.139534 0.000000 8 H 3.102460 1.091592 0.000000 9 C 2.764865 1.459348 2.168888 0.000000 10 H 3.831900 2.168891 2.406903 1.091592 0.000000 11 C 2.942189 3.184000 3.981434 2.862242 3.555883 12 H 3.204173 3.890390 4.812947 3.385290 4.135744 13 H 3.721072 3.354774 3.975409 2.755525 3.125061 14 C 2.419347 2.862201 3.555692 3.184241 3.981901 15 H 2.927597 2.755547 3.124896 3.355238 3.976199 16 H 2.230061 3.385400 4.135807 3.890562 4.813312 11 12 13 14 15 11 C 0.000000 12 H 1.081788 0.000000 13 H 1.082492 1.811655 0.000000 14 C 1.333685 2.128154 2.125901 0.000000 15 H 2.125900 3.098955 2.510084 1.082494 0.000000 16 H 2.128153 2.518414 3.098958 1.081788 1.811658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1976150 3.4580700 2.2572811 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9538073323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000444 0.000001 0.000046 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916021978798E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 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 0.013211360 -0.005104822 0.005587782 2 1 0.001845773 -0.000508847 0.000827195 3 1 0.000276889 -0.000429814 -0.000050012 4 6 0.013202360 0.005133223 0.005586930 5 1 0.001845169 0.000512859 0.000826950 6 1 0.000275339 0.000430475 -0.000050307 7 6 0.001323872 0.000842976 0.000195834 8 1 0.000049791 -0.000153440 -0.000176692 9 6 0.001321827 -0.000840858 0.000191123 10 1 0.000048421 0.000153673 -0.000177744 11 6 -0.015308015 0.000440197 -0.005874180 12 1 -0.000730919 -0.000047378 -0.000320260 13 1 -0.000661046 -0.000038071 -0.000186102 14 6 -0.015308576 -0.000472588 -0.005874284 15 1 -0.000660676 0.000036660 -0.000185825 16 1 -0.000731568 0.000045754 -0.000320408 ------------------------------------------------------------------- Cartesian Forces: Max 0.015308576 RMS 0.004606082 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 = 0.000000528 at pt 34 Maximum DWI gradient std dev = 0.002724688 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.08961 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502437 -1.465978 0.570489 2 1 0 0.398944 -2.537276 0.484101 3 1 0 0.007267 -1.056930 1.443193 4 6 0 0.499423 1.466933 0.570509 5 1 0 0.393596 2.537999 0.484067 6 1 0 0.005330 1.056873 1.443350 7 6 0 1.237356 0.731837 -0.274212 8 1 0 1.803930 1.203178 -1.079822 9 6 0 1.238956 -0.729355 -0.274135 10 1 0 1.806741 -1.199541 -1.079567 11 6 0 -1.642200 -0.667879 -0.312501 12 1 0 -2.022874 -1.262093 0.507210 13 1 0 -1.327322 -1.256758 -1.164321 14 6 0 -1.643642 0.664636 -0.312239 15 1 0 -1.330098 1.254528 -1.163852 16 1 0 -2.025573 1.257701 0.507719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079747 0.000000 3 H 1.083571 1.806847 0.000000 4 C 2.932912 4.006401 2.715451 0.000000 5 H 4.006388 5.075279 3.740680 1.079748 0.000000 6 H 2.715470 3.740721 2.113803 1.083572 1.806851 7 C 2.466580 3.459057 2.768083 1.341068 2.132871 8 H 3.397322 4.290785 3.834278 2.120117 2.493298 9 C 1.341068 2.132868 2.138593 2.466579 3.459062 10 H 2.120114 2.493288 3.102058 3.397340 4.290821 11 C 2.452774 2.880189 2.440197 3.150186 3.880289 12 H 2.534319 2.737121 2.244913 3.716662 4.503395 13 H 2.530090 2.708693 2.936016 3.710138 4.480952 14 C 3.150298 3.880536 2.961559 2.452683 2.879919 15 H 3.710428 4.481419 3.732033 2.529876 2.708147 16 H 3.716612 4.503409 3.219482 2.534428 2.737170 6 7 8 9 10 6 H 0.000000 7 C 2.138587 0.000000 8 H 3.102057 1.091868 0.000000 9 C 2.768067 1.461193 2.168642 0.000000 10 H 3.834266 2.168645 2.402721 1.091868 0.000000 11 C 2.961778 3.201954 3.995678 2.882067 3.572989 12 H 3.219872 3.900702 4.820857 3.396152 4.145809 13 H 3.732130 3.365171 3.982858 2.767014 3.135730 14 C 2.440297 2.882032 3.572809 3.202192 3.996135 15 H 2.935973 2.767035 3.135574 3.365624 3.983631 16 H 2.245062 3.396270 4.145883 3.900877 4.821219 11 12 13 14 15 11 C 0.000000 12 H 1.081633 0.000000 13 H 1.082370 1.810480 0.000000 14 C 1.332515 2.127815 2.125526 0.000000 15 H 2.125525 3.099318 2.511288 1.082372 0.000000 16 H 2.127814 2.519796 3.099320 1.081632 1.810483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1723934 3.4025882 2.2303525 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6172202207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000438 0.000001 0.000056 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891644327642E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 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 0.011906883 -0.004413053 0.004978322 2 1 0.001749209 -0.000437759 0.000754413 3 1 0.000324855 -0.000425245 0.000009906 4 6 0.011899160 0.004438511 0.004977666 5 1 0.001748650 0.000441545 0.000754176 6 1 0.000323494 0.000425988 0.000009681 7 6 0.001341586 0.000614950 0.000217833 8 1 0.000067412 -0.000135709 -0.000139749 9 6 0.001339481 -0.000612667 0.000213880 10 1 0.000066231 0.000135958 -0.000140627 11 6 -0.013935026 0.000298314 -0.005292822 12 1 -0.000765764 -0.000037844 -0.000321763 13 1 -0.000682258 -0.000029112 -0.000203200 14 6 -0.013935649 -0.000327715 -0.005292884 15 1 -0.000681982 0.000027676 -0.000202967 16 1 -0.000766282 0.000036162 -0.000321866 ------------------------------------------------------------------- Cartesian Forces: Max 0.013935649 RMS 0.004162960 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 = 0.000000194 at pt 34 Maximum DWI gradient std dev = 0.002440953 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35090 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517826 -1.471531 0.576875 2 1 0 0.426146 -2.544248 0.495609 3 1 0 0.012498 -1.063493 1.443844 4 6 0 0.514802 1.472519 0.576895 5 1 0 0.420789 2.545030 0.495572 6 1 0 0.010541 1.063447 1.443998 7 6 0 1.239192 0.732572 -0.273904 8 1 0 1.805139 1.201144 -1.081941 9 6 0 1.240790 -0.730087 -0.273832 10 1 0 1.807933 -1.197503 -1.081700 11 6 0 -1.660295 -0.667441 -0.319327 12 1 0 -2.035192 -1.262692 0.502109 13 1 0 -1.338180 -1.257271 -1.167644 14 6 0 -1.661738 0.664161 -0.319065 15 1 0 -1.340953 1.255018 -1.167172 16 1 0 -2.037898 1.258273 0.502617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079690 0.000000 3 H 1.083276 1.806347 0.000000 4 C 2.944051 4.018567 2.726768 0.000000 5 H 4.018555 5.089281 3.753313 1.079691 0.000000 6 H 2.726785 3.753350 2.126941 1.083276 1.806351 7 C 2.470276 3.462765 2.771513 1.340194 2.132341 8 H 3.398829 4.291649 3.836891 2.119045 2.492188 9 C 1.340194 2.132338 2.137820 2.470276 3.462769 10 H 2.119043 2.492180 3.101600 3.398844 4.291679 11 C 2.488764 2.922287 2.462492 3.180203 3.913431 12 H 2.562637 2.774999 2.262650 3.740247 4.531074 13 H 2.556172 2.745100 2.946482 3.732119 4.507522 14 C 3.180312 3.913674 2.982567 2.488677 2.922023 15 H 3.732402 4.507982 3.744961 2.555954 2.744555 16 H 3.740197 4.531085 3.237381 2.562752 2.775056 6 7 8 9 10 6 H 0.000000 7 C 2.137814 0.000000 8 H 3.101599 1.092145 0.000000 9 C 2.771501 1.462660 2.168221 0.000000 10 H 3.836883 2.168223 2.398649 1.092145 0.000000 11 C 2.982781 3.220112 4.010290 2.902117 3.590373 12 H 3.237762 3.912144 4.829891 3.408491 4.157200 13 H 3.745058 3.376551 3.991442 2.779912 3.147855 14 C 2.462588 2.902087 3.590204 3.220347 4.010738 15 H 2.946429 2.779932 3.147707 3.376994 3.992198 16 H 2.262799 3.408616 4.157286 3.912319 4.830250 11 12 13 14 15 11 C 0.000000 12 H 1.081494 0.000000 13 H 1.082265 1.809401 0.000000 14 C 1.331603 2.127571 2.125247 0.000000 15 H 2.125246 3.099570 2.512290 1.082266 0.000000 16 H 2.127570 2.520967 3.099571 1.081494 1.809403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1484909 3.3473950 2.2036097 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2793131911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869551195109E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-08 NDo= 51 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 0.010651097 -0.003761527 0.004393304 2 1 0.001615921 -0.000365463 0.000672677 3 1 0.000351541 -0.000403917 0.000052389 4 6 0.010644561 0.003784197 0.004392782 5 1 0.001615453 0.000368949 0.000672479 6 1 0.000350345 0.000404697 0.000052204 7 6 0.001351876 0.000447099 0.000243728 8 1 0.000076351 -0.000119033 -0.000111501 9 6 0.001349858 -0.000444686 0.000240468 10 1 0.000075339 0.000119281 -0.000112226 11 6 -0.012595819 0.000201812 -0.004728709 12 1 -0.000770031 -0.000029518 -0.000312013 13 1 -0.000674925 -0.000021832 -0.000207490 14 6 -0.012596406 -0.000228325 -0.004728715 15 1 -0.000674712 0.000020426 -0.000207293 16 1 -0.000770450 0.000027840 -0.000312083 ------------------------------------------------------------------- Cartesian Forces: Max 0.012596406 RMS 0.003734808 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 = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326142 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61218 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533083 -1.476759 0.583133 2 1 0 0.453789 -2.550805 0.506917 3 1 0 0.018704 -1.070327 1.445162 4 6 0 0.530051 1.477779 0.583152 5 1 0 0.448423 2.551647 0.506876 6 1 0 0.016726 1.070295 1.445314 7 6 0 1.241256 0.733158 -0.273531 8 1 0 1.806586 1.199167 -1.083852 9 6 0 1.242851 -0.730669 -0.273464 10 1 0 1.809363 -1.195522 -1.083623 11 6 0 -1.678442 -0.667099 -0.326088 12 1 0 -2.048769 -1.263195 0.496646 13 1 0 -1.349967 -1.257700 -1.171309 14 6 0 -1.679886 0.663780 -0.325827 15 1 0 -1.352736 1.255423 -1.170833 16 1 0 -2.051482 1.258747 0.497153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079663 0.000000 3 H 1.082990 1.805940 0.000000 4 C 2.954539 4.030027 2.738134 0.000000 5 H 4.030016 5.102455 3.766129 1.079663 0.000000 6 H 2.738149 3.766162 2.140623 1.082990 1.805943 7 C 2.473685 3.466067 2.775085 1.339470 2.131788 8 H 3.400180 4.292190 3.839666 2.118034 2.490828 9 C 1.339470 2.131786 2.137190 2.473685 3.466070 10 H 2.118032 2.490821 3.101111 3.400193 4.292216 11 C 2.524495 2.964567 2.486006 3.210087 3.946860 12 H 2.592113 2.814399 2.282833 3.764404 4.559505 13 H 2.583008 2.782462 2.958765 3.754390 4.534494 14 C 3.210194 3.947099 3.004785 2.524412 2.964309 15 H 3.754668 4.534948 3.759440 2.582788 2.781920 16 H 3.764354 4.559513 3.257142 2.592235 2.814464 6 7 8 9 10 6 H 0.000000 7 C 2.137185 0.000000 8 H 3.101110 1.092420 0.000000 9 C 2.775076 1.463828 2.167669 0.000000 10 H 3.839660 2.167672 2.394690 1.092420 0.000000 11 C 3.004995 3.238537 4.025242 2.922458 3.608029 12 H 3.257517 3.924649 4.839934 3.422195 4.169774 13 H 3.759538 3.388799 4.000958 2.794028 3.161158 14 C 2.486098 2.922433 3.607870 3.238768 4.025682 15 H 2.958703 2.794048 3.161019 3.389234 4.001700 16 H 2.282982 3.422327 4.169869 3.924825 4.840290 11 12 13 14 15 11 C 0.000000 12 H 1.081372 0.000000 13 H 1.082175 1.808432 0.000000 14 C 1.330880 2.127386 2.125035 0.000000 15 H 2.125034 3.099740 2.513125 1.082176 0.000000 16 H 2.127385 2.521943 3.099740 1.081371 1.808434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259795 3.2925299 2.1770715 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9414650236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849694276280E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 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 0.009462642 -0.003161066 0.003845525 2 1 0.001459578 -0.000296587 0.000588066 3 1 0.000363758 -0.000370749 0.000081989 4 6 0.009457196 0.003181135 0.003845101 5 1 0.001459218 0.000299728 0.000587916 6 1 0.000362714 0.000371537 0.000081828 7 6 0.001359992 0.000324855 0.000267984 8 1 0.000079165 -0.000103291 -0.000090276 9 6 0.001358145 -0.000322335 0.000265343 10 1 0.000078306 0.000103526 -0.000090869 11 6 -0.011318935 0.000135536 -0.004193652 12 1 -0.000752783 -0.000022438 -0.000295071 13 1 -0.000648299 -0.000016069 -0.000202667 14 6 -0.011319445 -0.000159316 -0.004193602 15 1 -0.000648133 0.000014727 -0.000202500 16 1 -0.000753119 0.000020806 -0.000295116 ------------------------------------------------------------------- Cartesian Forces: Max 0.011319445 RMS 0.003329600 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 = 0.000000152 at pt 15 Maximum DWI gradient std dev = 0.002320415 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87348 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548222 -1.481644 0.589263 2 1 0 0.481489 -2.556873 0.517903 3 1 0 0.025841 -1.077261 1.447092 4 6 0 0.545181 1.482696 0.589281 5 1 0 0.476115 2.557774 0.517859 6 1 0 0.023843 1.077244 1.447240 7 6 0 1.243590 0.733626 -0.273082 8 1 0 1.808218 1.197255 -1.085617 9 6 0 1.245182 -0.731132 -0.273019 10 1 0 1.810980 -1.193605 -1.085399 11 6 0 -1.696678 -0.666828 -0.332787 12 1 0 -2.063486 -1.263609 0.490887 13 1 0 -1.362526 -1.258060 -1.175238 14 6 0 -1.698123 0.663471 -0.332525 15 1 0 -1.365292 1.255757 -1.174760 16 1 0 -2.066205 1.259129 0.491393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079659 0.000000 3 H 1.082717 1.805619 0.000000 4 C 2.964341 4.040702 2.749352 0.000000 5 H 4.040693 5.114650 3.778849 1.079659 0.000000 6 H 2.749365 3.778878 2.154506 1.082718 1.805621 7 C 2.476812 3.468983 2.778709 1.338862 2.131226 8 H 3.401369 4.292431 3.842513 2.117079 2.489307 9 C 1.338862 2.131224 2.136675 2.476812 3.468985 10 H 2.117078 2.489302 3.100608 3.401381 4.292453 11 C 2.560015 3.006719 2.510677 3.239845 3.980287 12 H 2.622638 2.854848 2.305285 3.789065 4.588384 13 H 2.610443 2.820289 2.972686 3.776853 4.561554 14 C 3.239950 3.980521 3.028074 2.559935 3.006468 15 H 3.777125 4.562001 3.775226 2.610220 2.819749 16 H 3.789015 4.588389 3.278526 2.622765 2.854920 6 7 8 9 10 6 H 0.000000 7 C 2.136671 0.000000 8 H 3.100607 1.092689 0.000000 9 C 2.778702 1.464759 2.167026 0.000000 10 H 3.842509 2.167028 2.390862 1.092689 0.000000 11 C 3.028280 3.257302 4.040527 2.943170 3.625960 12 H 3.278895 3.938191 4.850908 3.437203 4.183427 13 H 3.775322 3.401844 4.011262 2.809234 3.175432 14 C 2.510765 2.943149 3.625810 3.257530 4.040959 15 H 2.972616 2.809254 3.175301 3.402270 4.011990 16 H 2.305434 3.437341 4.183532 3.938368 4.851261 11 12 13 14 15 11 C 0.000000 12 H 1.081265 0.000000 13 H 1.082098 1.807580 0.000000 14 C 1.330299 2.127236 2.124869 0.000000 15 H 2.124869 3.099848 2.513819 1.082099 0.000000 16 H 2.127236 2.522740 3.099849 1.081265 1.807582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1049147 3.2379947 2.1507423 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6045836931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000373 0.000000 0.000054 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.831980195700E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 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 0.008350804 -0.002615176 0.003340846 2 1 0.001291480 -0.000234098 0.000504912 3 1 0.000366036 -0.000329819 0.000102131 4 6 0.008346354 0.002632839 0.003340502 5 1 0.001291226 0.000236869 0.000504809 6 1 0.000365135 0.000330599 0.000101986 7 6 0.001367514 0.000236360 0.000287258 8 1 0.000077877 -0.000088384 -0.000074395 9 6 0.001365881 -0.000233752 0.000285150 10 1 0.000077156 0.000088600 -0.000074876 11 6 -0.010119263 0.000089698 -0.003693740 12 1 -0.000720836 -0.000016598 -0.000273885 13 1 -0.000609352 -0.000011611 -0.000191644 14 6 -0.010119687 -0.000110925 -0.003693642 15 1 -0.000609221 0.000010355 -0.000191502 16 1 -0.000721102 0.000015041 -0.000273911 ------------------------------------------------------------------- Cartesian Forces: Max 0.010119687 RMS 0.002951414 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 = 0.000000221 at pt 67 Maximum DWI gradient std dev = 0.002372435 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.13477 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563245 -1.486164 0.595266 2 1 0 0.508888 -2.562396 0.528466 3 1 0 0.033902 -1.084128 1.449600 4 6 0 0.560196 1.487248 0.595283 5 1 0 0.503507 2.563356 0.528421 6 1 0 0.031886 1.084128 1.449746 7 6 0 1.246242 0.734000 -0.272550 8 1 0 1.810001 1.195423 -1.087292 9 6 0 1.247832 -0.731501 -0.272491 10 1 0 1.812747 -1.191769 -1.087084 11 6 0 -1.715040 -0.666612 -0.339425 12 1 0 -2.079256 -1.263942 0.484881 13 1 0 -1.375739 -1.258363 -1.179365 14 6 0 -1.716485 0.663216 -0.339163 15 1 0 -1.378502 1.256033 -1.178884 16 1 0 -2.081980 1.259428 0.485387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079672 0.000000 3 H 1.082462 1.805374 0.000000 4 C 2.973414 4.050520 2.760221 0.000000 5 H 4.050512 5.125754 3.791206 1.079672 0.000000 6 H 2.760232 3.791230 2.168258 1.082462 1.805375 7 C 2.479661 3.471534 2.782295 1.338348 2.130669 8 H 3.402398 4.292409 3.845348 2.116183 2.487708 9 C 1.338348 2.130668 2.136251 2.479662 3.471536 10 H 2.116182 2.487704 3.100104 3.402407 4.292427 11 C 2.595360 3.048457 2.536479 3.269479 4.013452 12 H 2.654125 2.895923 2.329904 3.814177 4.617442 13 H 2.638345 2.858148 2.988127 3.799422 4.588424 14 C 3.269581 4.013681 3.052333 2.595284 3.048213 15 H 3.799689 4.588865 3.792119 2.638121 2.857611 16 H 3.814127 4.617444 3.301351 2.654256 2.896002 6 7 8 9 10 6 H 0.000000 7 C 2.136248 0.000000 8 H 3.100103 1.092949 0.000000 9 C 2.782289 1.465502 2.166327 0.000000 10 H 3.845346 2.166329 2.387194 1.092949 0.000000 11 C 3.052535 3.276489 4.056155 2.964338 3.644183 12 H 3.301715 3.952773 4.862769 3.453494 4.198092 13 H 3.792215 3.415642 4.022249 2.825443 3.190517 14 C 2.536565 2.964322 3.644042 3.276714 4.056580 15 H 2.988049 2.825463 3.190394 3.416061 4.022964 16 H 2.330053 3.453637 4.198206 3.952951 4.863120 11 12 13 14 15 11 C 0.000000 12 H 1.081174 0.000000 13 H 1.082033 1.806843 0.000000 14 C 1.329828 2.127108 2.124739 0.000000 15 H 2.124738 3.099911 2.514398 1.082033 0.000000 16 H 2.127108 2.523372 3.099911 1.081174 1.806845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0853506 3.1837739 2.1246206 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2693104708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000335 0.000000 0.000046 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816286261358E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 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 0.007319960 -0.002124079 0.002881439 2 1 0.001120809 -0.000179675 0.000426295 3 1 0.000361090 -0.000284475 0.000115122 4 6 0.007316412 0.002139533 0.002881161 5 1 0.001120649 0.000182073 0.000426233 6 1 0.000360328 0.000285238 0.000114991 7 6 0.001373550 0.000172450 0.000299569 8 1 0.000074149 -0.000074277 -0.000062375 9 6 0.001372143 -0.000169774 0.000297909 10 1 0.000073550 0.000074470 -0.000062761 11 6 -0.009003761 0.000057916 -0.003231752 12 1 -0.000679180 -0.000011929 -0.000250517 13 1 -0.000563157 -0.000008225 -0.000176647 14 6 -0.009004100 -0.000076781 -0.003231614 15 1 -0.000563053 0.000007069 -0.000176526 16 1 -0.000679387 0.000010466 -0.000250529 ------------------------------------------------------------------- Cartesian Forces: Max 0.009004100 RMS 0.002602141 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002440868 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.39606 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578147 -1.490291 0.601139 2 1 0 0.535654 -2.567332 0.538528 3 1 0 0.042895 -1.090761 1.452664 4 6 0 0.575092 1.491406 0.601156 5 1 0 0.530268 2.568349 0.538481 6 1 0 0.040861 1.090779 1.452807 7 6 0 1.249268 0.734299 -0.271932 8 1 0 1.811912 1.193693 -1.088919 9 6 0 1.250855 -0.731794 -0.271875 10 1 0 1.814645 -1.190034 -1.088720 11 6 0 -1.733561 -0.666438 -0.346000 12 1 0 -2.096017 -1.264203 0.478667 13 1 0 -1.389513 -1.258620 -1.183631 14 6 0 -1.735007 0.663004 -0.345738 15 1 0 -1.392273 1.256262 -1.183147 16 1 0 -2.098746 1.259652 0.479172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079696 0.000000 3 H 1.082226 1.805192 0.000000 4 C 2.981698 4.059413 2.770539 0.000000 5 H 4.059406 5.135684 3.802939 1.079696 0.000000 6 H 2.770548 3.802960 2.181541 1.082226 1.805194 7 C 2.482228 3.473739 2.785752 1.337911 2.130134 8 H 3.403270 4.292171 3.848090 2.115351 2.486105 9 C 1.337911 2.130132 2.135898 2.482229 3.473740 10 H 2.115350 2.486102 3.099611 3.403277 4.292185 11 C 2.630551 3.089518 2.563404 3.298981 4.046119 12 H 2.686497 2.937247 2.356628 3.839688 4.646440 13 H 2.666601 2.895656 3.005000 3.822012 4.614859 14 C 3.299081 4.046343 3.077478 2.630478 3.089280 15 H 3.822275 4.615293 3.809950 2.666375 2.895124 16 H 3.839638 4.646439 3.325470 2.686633 2.937332 6 7 8 9 10 6 H 0.000000 7 C 2.135896 0.000000 8 H 3.099611 1.093197 0.000000 9 C 2.785748 1.466095 2.165606 0.000000 10 H 3.848088 2.165607 2.383729 1.093197 0.000000 11 C 3.077677 3.296183 4.072149 2.986052 3.662725 12 H 3.325829 3.968418 4.875499 3.471069 4.213725 13 H 3.810046 3.430173 4.033848 2.842602 3.206297 14 C 2.563486 2.986039 3.662593 3.296405 4.072567 15 H 3.004915 2.842622 3.206181 3.430584 4.034552 16 H 2.356778 3.471218 4.213847 3.968596 4.875847 11 12 13 14 15 11 C 0.000000 12 H 1.081098 0.000000 13 H 1.081977 1.806216 0.000000 14 C 1.329443 2.126993 2.124634 0.000000 15 H 2.124633 3.099939 2.514883 1.081978 0.000000 16 H 2.126992 2.523857 3.099939 1.081097 1.806217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0673481 3.1298494 2.0987067 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9361649330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000289 0.000000 0.000036 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802470984971E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.35D-08 NDo= 51 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 0.006371961 -0.001687068 0.002467484 2 1 0.000954883 -0.000133959 0.000354403 3 1 0.000350420 -0.000237493 0.000122362 4 6 0.006369222 0.001700506 0.002467264 5 1 0.000954800 0.000135994 0.000354372 6 1 0.000349792 0.000238231 0.000122244 7 6 0.001375736 0.000126234 0.000303861 8 1 0.000069331 -0.000061014 -0.000052948 9 6 0.001374548 -0.000123512 0.000302569 10 1 0.000068840 0.000061185 -0.000053255 11 6 -0.007974760 0.000035941 -0.002808573 12 1 -0.000631482 -0.000008309 -0.000226383 13 1 -0.000513352 -0.000005688 -0.000159356 14 6 -0.007975026 -0.000052636 -0.002808407 15 1 -0.000513271 0.000004636 -0.000159253 16 1 -0.000631640 0.000006952 -0.000226384 ------------------------------------------------------------------- Cartesian Forces: Max 0.007975026 RMS 0.002282437 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496175 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.65734 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592913 -1.493989 0.606880 2 1 0 0.561488 -2.571653 0.548031 3 1 0 0.052823 -1.096990 1.456260 4 6 0 0.589852 1.495136 0.606897 5 1 0 0.556099 2.572726 0.547983 6 1 0 0.050773 1.097029 1.456400 7 6 0 1.252726 0.734538 -0.271226 8 1 0 1.813953 1.192092 -1.090525 9 6 0 1.254309 -0.732026 -0.271173 10 1 0 1.816673 -1.188428 -1.090335 11 6 0 -1.752270 -0.666299 -0.352508 12 1 0 -2.113717 -1.264399 0.472275 13 1 0 -1.403770 -1.258839 -1.187982 14 6 0 -1.753715 0.662826 -0.352245 15 1 0 -1.406528 1.256452 -1.187495 16 1 0 -2.116450 1.259811 0.472781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079727 0.000000 3 H 1.082013 1.805063 0.000000 4 C 2.989127 4.067314 2.780096 0.000000 5 H 4.067308 5.144381 3.813799 1.079727 0.000000 6 H 2.780104 3.813816 2.194020 1.082013 1.805064 7 C 2.484504 3.475614 2.788991 1.337538 2.129630 8 H 3.403991 4.291772 3.850661 2.114592 2.484564 9 C 1.337539 2.129629 2.135601 2.484504 3.475615 10 H 2.114591 2.484561 3.099141 3.403998 4.291784 11 C 2.665592 3.129667 2.591428 3.328332 4.078079 12 H 2.719683 2.978485 2.385403 3.865546 4.675166 13 H 2.695101 2.932483 3.023223 3.844541 4.640641 14 C 3.328429 4.078298 3.103421 2.665521 3.129436 15 H 3.844799 4.641069 3.828555 2.694874 2.931956 16 H 3.865494 4.675161 3.350744 2.719823 2.978576 6 7 8 9 10 6 H 0.000000 7 C 2.135599 0.000000 8 H 3.099141 1.093427 0.000000 9 C 2.788988 1.466566 2.164895 0.000000 10 H 3.850660 2.164896 2.380522 1.093427 0.000000 11 C 3.103617 3.316466 4.088548 3.008397 3.681624 12 H 3.351099 3.985158 4.889099 3.489948 4.230306 13 H 3.828651 3.445426 4.046023 2.860674 3.222692 14 C 2.591507 3.008387 3.681499 3.316685 4.088959 15 H 3.023132 2.860695 3.222583 3.445831 4.046715 16 H 2.385552 3.490100 4.230435 3.985336 4.889444 11 12 13 14 15 11 C 0.000000 12 H 1.081035 0.000000 13 H 1.081930 1.805689 0.000000 14 C 1.329126 2.126883 2.124550 0.000000 15 H 2.124550 3.099943 2.515293 1.081930 0.000000 16 H 2.126882 2.524212 3.099943 1.081034 1.805690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0509756 3.0762133 2.0730056 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6056425925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000236 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790381535725E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 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 0.005507363 -0.001303474 0.002098012 2 1 0.000799363 -0.000096814 0.000290690 3 1 0.000334843 -0.000191226 0.000124653 4 6 0.005505340 0.001315084 0.002097842 5 1 0.000799335 0.000098513 0.000290678 6 1 0.000334344 0.000191929 0.000124552 7 6 0.001370995 0.000092643 0.000299865 8 1 0.000064488 -0.000048723 -0.000045085 9 6 0.001370008 -0.000089901 0.000298872 10 1 0.000064095 0.000048874 -0.000045325 11 6 -0.007031931 0.000020874 -0.002424019 12 1 -0.000580492 -0.000005583 -0.000202464 13 1 -0.000462537 -0.000003799 -0.000141033 14 6 -0.007032128 -0.000035587 -0.002423833 15 1 -0.000462475 0.000002853 -0.000140945 16 1 -0.000580612 0.000004336 -0.000202458 ------------------------------------------------------------------- Cartesian Forces: Max 0.007032128 RMS 0.001992224 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520393 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.91863 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607519 -1.497224 0.612483 2 1 0 0.586136 -2.575343 0.556949 3 1 0 0.063666 -1.102652 1.460350 4 6 0 0.604454 1.498401 0.612499 5 1 0 0.580745 2.576468 0.556901 6 1 0 0.061601 1.102714 1.460487 7 6 0 1.256670 0.734729 -0.270437 8 1 0 1.816145 1.190648 -1.092121 9 6 0 1.258251 -0.732209 -0.270386 10 1 0 1.818853 -1.186980 -1.091939 11 6 0 -1.771186 -0.666188 -0.358939 12 1 0 -2.132312 -1.264541 0.465736 13 1 0 -1.418443 -1.259029 -1.192365 14 6 0 -1.772632 0.662675 -0.358676 15 1 0 -1.421199 1.256611 -1.191875 16 1 0 -2.135048 1.259912 0.466241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079760 0.000000 3 H 1.081824 1.804973 0.000000 4 C 2.995626 4.074163 2.788688 0.000000 5 H 4.074159 5.151814 3.823547 1.079760 0.000000 6 H 2.788694 3.823561 2.205367 1.081824 1.804974 7 C 2.486475 3.477177 2.791926 1.337220 2.129170 8 H 3.404571 4.291275 3.852988 2.113915 2.483140 9 C 1.337220 2.129170 2.135348 2.486475 3.477178 10 H 2.113914 2.483138 3.098705 3.404577 4.291285 11 C 2.700467 3.168705 2.620496 3.357499 4.109156 12 H 2.753607 3.019351 2.416151 3.891692 4.703439 13 H 2.723735 2.968353 3.042696 3.866919 4.665589 14 C 3.357593 4.109369 3.130052 2.700399 3.168481 15 H 3.867171 4.666011 3.847759 2.723508 2.967831 16 H 3.891640 4.703430 3.377026 2.753750 3.019449 6 7 8 9 10 6 H 0.000000 7 C 2.135346 0.000000 8 H 3.098705 1.093636 0.000000 9 C 2.791924 1.466939 2.164226 0.000000 10 H 3.852988 2.164227 2.377630 1.093636 0.000000 11 C 3.130245 3.337411 4.105404 3.031450 3.700932 12 H 3.377377 4.003027 4.903589 3.510152 4.247831 13 H 3.847854 3.461394 4.058759 2.879631 3.239655 14 C 2.620573 3.031444 3.700814 3.337626 4.105809 15 H 3.042599 2.879652 3.239553 3.461792 4.059442 16 H 2.416299 3.510308 4.247967 4.003205 4.903931 11 12 13 14 15 11 C 0.000000 12 H 1.080984 0.000000 13 H 1.081890 1.805252 0.000000 14 C 1.328863 2.126777 2.124483 0.000000 15 H 2.124483 3.099929 2.515642 1.081890 0.000000 16 H 2.126777 2.524454 3.099929 1.080984 1.805253 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363051 3.0228765 2.0475291 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2782693065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000178 0.000000 0.000014 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779859482904E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 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 0.004725936 -0.000972899 0.001771248 2 1 0.000658363 -0.000067550 0.000235926 3 1 0.000314920 -0.000147671 0.000122515 4 6 0.004724526 0.000982863 0.001771119 5 1 0.000658378 0.000068944 0.000235930 6 1 0.000314537 0.000148336 0.000122428 7 6 0.001356233 0.000068044 0.000288123 8 1 0.000060397 -0.000037581 -0.000038020 9 6 0.001355425 -0.000065310 0.000287363 10 1 0.000060084 0.000037716 -0.000038206 11 6 -0.006173418 0.000010685 -0.002077298 12 1 -0.000528339 -0.000003580 -0.000179449 13 1 -0.000412547 -0.000002392 -0.000122605 14 6 -0.006173570 -0.000023599 -0.002077105 15 1 -0.000412499 0.000001549 -0.000122532 16 1 -0.000528426 0.000002447 -0.000179436 ------------------------------------------------------------------- Cartesian Forces: Max 0.006173570 RMS 0.001730928 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 = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002507716 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.17991 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621935 -1.499960 0.617937 2 1 0 0.609406 -2.578396 0.565288 3 1 0 0.075364 -1.107598 1.464872 4 6 0 0.618866 1.501167 0.617953 5 1 0 0.604014 2.579571 0.565240 6 1 0 0.073286 1.107684 1.465006 7 6 0 1.261152 0.734881 -0.269572 8 1 0 1.818540 1.189392 -1.093696 9 6 0 1.262731 -0.732352 -0.269524 10 1 0 1.821238 -1.185718 -1.093520 11 6 0 -1.790322 -0.666098 -0.365279 12 1 0 -2.151759 -1.264636 0.459075 13 1 0 -1.433468 -1.259194 -1.196727 14 6 0 -1.791769 0.662545 -0.365015 15 1 0 -1.436223 1.256746 -1.196235 16 1 0 -2.154498 1.259966 0.459581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079794 0.000000 3 H 1.081659 1.804910 0.000000 4 C 3.001129 4.079914 2.796126 0.000000 5 H 4.079911 5.157970 3.831974 1.079794 0.000000 6 H 2.796131 3.831985 2.215283 1.081659 1.804911 7 C 2.488129 3.478443 2.794480 1.336947 2.128762 8 H 3.405021 4.290741 3.855009 2.113330 2.481883 9 C 1.336947 2.128761 2.135129 2.488129 3.478444 10 H 2.113330 2.481881 3.098314 3.405025 4.290749 11 C 2.735146 3.206483 2.650502 3.386439 4.139213 12 H 2.788188 3.059621 2.448748 3.918070 4.731119 13 H 2.752391 3.003053 3.063277 3.889053 4.689561 14 C 3.386531 4.139421 3.157226 2.735082 3.206266 15 H 3.889301 4.689976 3.867364 2.752164 3.002537 16 H 3.918016 4.731106 3.404152 2.788334 3.059725 6 7 8 9 10 6 H 0.000000 7 C 2.135128 0.000000 8 H 3.098313 1.093820 0.000000 9 C 2.794478 1.467233 2.163627 0.000000 10 H 3.855008 2.163628 2.375112 1.093820 0.000000 11 C 3.157417 3.359077 4.122781 3.055273 3.720713 12 H 3.404501 4.022059 4.919007 3.531702 4.266320 13 H 3.867460 3.478064 4.072069 2.899441 3.257171 14 C 2.650576 3.055269 3.720601 3.359289 4.123180 15 H 3.063175 2.899462 3.257075 3.478456 4.072743 16 H 2.448896 3.531862 4.266461 4.022235 4.919347 11 12 13 14 15 11 C 0.000000 12 H 1.080946 0.000000 13 H 1.081856 1.804897 0.000000 14 C 1.328644 2.126674 2.124431 0.000000 15 H 2.124430 3.099904 2.515942 1.081856 0.000000 16 H 2.126674 2.524603 3.099904 1.080945 1.804897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234016 2.9698744 2.0222950 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9546129619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000116 0.000000 0.000005 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770745630542E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 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 0.004026740 -0.000694980 0.001484761 2 1 0.000534482 -0.000045135 0.000190184 3 1 0.000291234 -0.000108496 0.000116438 4 6 0.004025846 0.000703477 0.001484671 5 1 0.000534523 0.000046262 0.000190195 6 1 0.000290956 0.000109113 0.000116367 7 6 0.001328958 0.000049844 0.000269977 8 1 0.000057517 -0.000027785 -0.000031267 9 6 0.001328304 -0.000047153 0.000269400 10 1 0.000057275 0.000027909 -0.000031408 11 6 -0.005396527 0.000003917 -0.001767223 12 1 -0.000476695 -0.000002139 -0.000157836 13 1 -0.000364627 -0.000001333 -0.000104737 14 6 -0.005396639 -0.000015207 -0.001767030 15 1 -0.000364590 0.000000588 -0.000104675 16 1 -0.000476758 0.000001117 -0.000157819 ------------------------------------------------------------------- Cartesian Forces: Max 0.005396639 RMS 0.001497580 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463117 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.44118 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636125 -1.502174 0.623230 2 1 0 0.631177 -2.580823 0.573080 3 1 0 0.087809 -1.111707 1.469734 4 6 0 0.633053 1.503412 0.623245 5 1 0 0.625786 2.582044 0.573032 6 1 0 0.085720 1.111820 1.469865 7 6 0 1.266212 0.735001 -0.268641 8 1 0 1.821218 1.188347 -1.095217 9 6 0 1.267788 -0.732462 -0.268594 10 1 0 1.823906 -1.184668 -1.095047 11 6 0 -1.809679 -0.666027 -0.371509 12 1 0 -2.172019 -1.264693 0.452318 13 1 0 -1.448779 -1.259339 -1.201017 14 6 0 -1.811126 0.662434 -0.371245 15 1 0 -1.451533 1.256860 -1.200522 16 1 0 -2.174761 1.259979 0.452824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079825 0.000000 3 H 1.081519 1.804865 0.000000 4 C 3.005587 4.084543 2.802263 0.000000 5 H 4.084540 5.162869 3.838917 1.079825 0.000000 6 H 2.802267 3.838926 2.223528 1.081519 1.804866 7 C 2.489457 3.479433 2.796589 1.336714 2.128410 8 H 3.405350 4.290227 3.856673 2.112845 2.480827 9 C 1.336714 2.128409 2.134938 2.489457 3.479433 10 H 2.112844 2.480826 3.097976 3.405353 4.290233 11 C 2.769586 3.242911 2.681281 3.415105 4.168167 12 H 2.823346 3.099144 2.483015 3.944623 4.758116 13 H 2.780948 3.036438 3.084770 3.910850 4.712462 14 C 3.415193 4.168370 3.184765 2.769524 3.242700 15 H 3.911094 4.712871 3.887152 2.780721 3.035928 16 H 3.944567 4.758100 3.431942 2.823495 3.099253 6 7 8 9 10 6 H 0.000000 7 C 2.134937 0.000000 8 H 3.097976 1.093975 0.000000 9 C 2.796588 1.467464 2.163122 0.000000 10 H 3.856673 2.163123 2.373017 1.093975 0.000000 11 C 3.184955 3.381504 4.140757 3.079904 3.741048 12 H 3.432288 4.042276 4.935404 3.554611 4.285810 13 H 3.887248 3.495411 4.085981 2.920060 3.275252 14 C 2.681354 3.079903 3.740941 3.381713 4.141151 15 H 3.084664 2.920081 3.275161 3.495797 4.086647 16 H 2.483163 3.554773 4.285955 4.042451 4.935742 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081828 1.804611 0.000000 14 C 1.328462 2.126574 2.124389 0.000000 15 H 2.124389 3.099873 2.516201 1.081828 0.000000 16 H 2.126573 2.524674 3.099872 1.080917 1.804612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123092 2.9172691 1.9973231 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6352523223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000052 0.000000 -0.000002 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762884301085E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 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 0.003407912 -0.000468884 0.001235504 2 1 0.000428844 -0.000028418 0.000152883 3 1 0.000264567 -0.000074955 0.000107067 4 6 0.003407436 0.000476083 0.001235444 5 1 0.000428901 0.000029321 0.000152896 6 1 0.000264378 0.000075517 0.000107013 7 6 0.001287828 0.000036262 0.000247502 8 1 0.000055982 -0.000019499 -0.000024629 9 6 0.001287306 -0.000033644 0.000247071 10 1 0.000055799 0.000019616 -0.000024734 11 6 -0.004697976 -0.000000489 -0.001492308 12 1 -0.000426885 -0.000001110 -0.000137975 13 1 -0.000319567 -0.000000517 -0.000087855 14 6 -0.004698059 -0.000009340 -0.001492119 15 1 -0.000319538 -0.000000137 -0.000087803 16 1 -0.000426929 0.000000195 -0.000137956 ------------------------------------------------------------------- Cartesian Forces: Max 0.004698059 RMS 0.001290843 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400081 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.70246 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650053 -1.503861 0.628343 2 1 0 0.651411 -2.582647 0.580376 3 1 0 0.100844 -1.114906 1.474816 4 6 0 0.646980 1.505128 0.628357 5 1 0 0.646021 2.583911 0.580330 6 1 0 0.098747 1.115047 1.474945 7 6 0 1.271876 0.735097 -0.267653 8 1 0 1.824282 1.187529 -1.096632 9 6 0 1.273450 -0.732546 -0.267607 10 1 0 1.826963 -1.183844 -1.096468 11 6 0 -1.829250 -0.665971 -0.377607 12 1 0 -2.193060 -1.264720 0.445486 13 1 0 -1.464301 -1.259468 -1.205178 14 6 0 -1.830697 0.662336 -0.377342 15 1 0 -1.467053 1.256958 -1.204681 16 1 0 -2.195803 1.259962 0.445993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079853 0.000000 3 H 1.081404 1.804829 0.000000 4 C 3.008990 4.088058 2.807015 0.000000 5 H 4.088056 5.166561 3.844291 1.079853 0.000000 6 H 2.807018 3.844298 2.229953 1.081404 1.804829 7 C 2.490462 3.480166 2.798218 1.336516 2.128117 8 H 3.405573 4.289780 3.857952 2.112463 2.479997 9 C 1.336516 2.128117 2.134770 2.490462 3.480166 10 H 2.112462 2.479996 3.097699 3.405576 4.289784 11 C 2.803737 3.277966 2.712614 3.443451 4.195992 12 H 2.859006 3.137856 2.518721 3.971313 4.784405 13 H 2.809274 3.068427 3.106919 3.932220 4.734244 14 C 3.443535 4.196189 3.212464 2.803679 3.277761 15 H 3.932459 4.734647 3.906884 2.809049 3.067923 16 H 3.971255 4.784384 3.460211 2.859158 3.137970 6 7 8 9 10 6 H 0.000000 7 C 2.134769 0.000000 8 H 3.097698 1.094100 0.000000 9 C 2.798216 1.467644 2.162727 0.000000 10 H 3.857951 2.162727 2.371374 1.094100 0.000000 11 C 3.212654 3.404712 4.159418 3.105363 3.762027 12 H 3.460557 4.063694 4.952847 3.578882 4.306360 13 H 3.906981 3.513390 4.100531 2.941423 3.293927 14 C 2.712686 3.105364 3.761925 3.404918 4.159807 15 H 3.106809 2.941444 3.293840 3.513771 4.101190 16 H 2.518869 3.579046 4.306510 4.063869 4.953183 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081805 1.804386 0.000000 14 C 1.328308 2.126476 2.124357 0.000000 15 H 2.124357 3.099838 2.516428 1.081805 0.000000 16 H 2.126475 2.524684 3.099838 1.080898 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030342 2.8651458 1.9726300 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3207098638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000011 0.000000 -0.000007 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756127071997E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 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 0.002866394 -0.000292718 0.001019948 2 1 0.000341215 -0.000016311 0.000122909 3 1 0.000235925 -0.000047807 0.000095262 4 6 0.002866239 0.000298779 0.001019914 5 1 0.000341278 0.000017028 0.000122921 6 1 0.000235809 0.000048310 0.000095223 7 6 0.001232951 0.000026058 0.000223180 8 1 0.000055633 -0.000012814 -0.000018146 9 6 0.001232541 -0.000023545 0.000222864 10 1 0.000055498 0.000012928 -0.000018222 11 6 -0.004073988 -0.000003317 -0.001250750 12 1 -0.000379922 -0.000000365 -0.000120108 13 1 -0.000277799 0.000000143 -0.000072192 14 6 -0.004074043 -0.000005210 -0.001250569 15 1 -0.000277779 -0.000000711 -0.000072146 16 1 -0.000379952 -0.000000448 -0.000120090 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074043 RMS 0.001109033 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334334 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.96373 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663688 -1.505039 0.633251 2 1 0 0.670149 -2.583914 0.587231 3 1 0 0.114270 -1.117184 1.479975 4 6 0 0.660615 1.506334 0.633266 5 1 0 0.664761 2.585219 0.587185 6 1 0 0.112168 1.117353 1.480102 7 6 0 1.278156 0.735173 -0.266611 8 1 0 1.827856 1.186938 -1.097875 9 6 0 1.279728 -0.732609 -0.266567 10 1 0 1.830530 -1.183245 -1.097715 11 6 0 -1.849020 -0.665927 -0.383549 12 1 0 -2.214860 -1.264726 0.438593 13 1 0 -1.479947 -1.259583 -1.209150 14 6 0 -1.850467 0.662251 -0.383283 15 1 0 -1.482697 1.257041 -1.208650 16 1 0 -2.217605 1.259920 0.439102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079876 0.000000 3 H 1.081311 1.804796 0.000000 4 C 3.011375 4.090519 2.810384 0.000000 5 H 4.090517 5.169136 3.848104 1.079876 0.000000 6 H 2.810387 3.848109 2.234539 1.081311 1.804796 7 C 2.491159 3.480669 2.799361 1.336348 2.127884 8 H 3.405704 4.289428 3.858843 2.112182 2.479396 9 C 1.336348 2.127884 2.134620 2.491158 3.480669 10 H 2.112182 2.479395 3.097483 3.405706 4.289432 11 C 2.837551 3.311692 2.744242 3.471441 4.222721 12 H 2.895113 3.175787 2.555599 3.998128 4.810028 13 H 2.837228 3.098991 3.129408 3.953075 4.754902 14 C 3.471522 4.222912 3.240109 2.837496 3.311494 15 H 3.953309 4.755299 3.926315 2.837003 3.098493 16 H 3.998068 4.810003 3.488794 2.895267 3.175906 6 7 8 9 10 6 H 0.000000 7 C 2.134619 0.000000 8 H 3.097482 1.094194 0.000000 9 C 2.799360 1.467783 2.162447 0.000000 10 H 3.858842 2.162447 2.370184 1.094194 0.000000 11 C 3.240300 3.428701 4.178850 3.131645 3.783747 12 H 3.489140 4.086327 4.971412 3.604517 4.328055 13 H 3.926415 3.531935 4.115751 2.963439 3.313231 14 C 2.744314 3.131647 3.783650 3.428904 4.179236 15 H 3.129296 2.963460 3.313148 3.532311 4.116404 16 H 2.555748 3.604683 4.328208 4.086500 4.971746 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804212 0.000000 14 C 1.328178 2.126382 2.124333 0.000000 15 H 2.124333 3.099803 2.516626 1.081786 0.000000 16 H 2.126381 2.524647 3.099802 1.080886 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955307 2.8136058 1.9482224 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0113676814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750335754592E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 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 0.002397746 -0.000163025 0.000834313 2 1 0.000270242 -0.000007887 0.000098857 3 1 0.000206461 -0.000027247 0.000082032 4 6 0.002397821 0.000168102 0.000834301 5 1 0.000270305 0.000008455 0.000098866 6 1 0.000206405 0.000027689 0.000082008 7 6 0.001165899 0.000018362 0.000199443 8 1 0.000056103 -0.000007720 -0.000012004 9 6 0.001165585 -0.000015981 0.000199220 10 1 0.000056010 0.000007832 -0.000012056 11 6 -0.003520250 -0.000005141 -0.001040404 12 1 -0.000336520 0.000000209 -0.000104387 13 1 -0.000239495 0.000000717 -0.000057812 14 6 -0.003520293 -0.000002229 -0.001040237 15 1 -0.000239479 -0.000001207 -0.000057774 16 1 -0.000336540 -0.000000929 -0.000104367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520293 RMS 0.000950167 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279360 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 5.22500 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677003 -1.505756 0.637925 2 1 0 0.687496 -2.584692 0.593678 3 1 0 0.127864 -1.118602 1.485058 4 6 0 0.673931 1.507080 0.637939 5 1 0 0.682112 2.586034 0.593633 6 1 0 0.125760 1.118800 1.485184 7 6 0 1.285051 0.735234 -0.265515 8 1 0 1.832071 1.186558 -1.098870 9 6 0 1.286622 -0.732656 -0.265472 10 1 0 1.834740 -1.182857 -1.098713 11 6 0 -1.868972 -0.665893 -0.389308 12 1 0 -2.237422 -1.264715 0.431645 13 1 0 -1.495609 -1.259686 -1.212862 14 6 0 -1.870419 0.662175 -0.389041 15 1 0 -1.498359 1.257112 -1.212359 16 1 0 -2.240169 1.259861 0.432155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079894 0.000000 3 H 1.081239 1.804762 0.000000 4 C 3.012838 4.092034 2.812473 0.000000 5 H 4.092033 5.170728 3.850474 1.079894 0.000000 6 H 2.812475 3.850479 2.237403 1.081238 1.804762 7 C 2.491578 3.480976 2.800052 1.336205 2.127706 8 H 3.405759 4.289184 3.859374 2.111996 2.479012 9 C 1.336205 2.127705 2.134486 2.491578 3.480976 10 H 2.111996 2.479011 3.097325 3.405760 4.289187 11 C 2.870988 3.344187 2.775888 3.499058 4.248439 12 H 2.931642 3.213058 2.593378 4.025094 4.835099 13 H 2.864647 3.128126 3.151879 3.973331 4.774458 14 C 3.499135 4.248625 3.267499 2.870936 3.343995 15 H 3.973561 4.774849 3.945209 2.864425 3.127634 16 H 4.025031 4.835070 3.517566 2.931798 3.213182 6 7 8 9 10 6 H 0.000000 7 C 2.134485 0.000000 8 H 3.097325 1.094260 0.000000 9 C 2.800051 1.467890 2.162278 0.000000 10 H 3.859373 2.162279 2.369417 1.094260 0.000000 11 C 3.267691 3.453454 4.199139 3.158729 3.806309 12 H 3.517914 4.110188 4.991191 3.631521 4.350999 13 H 3.945312 3.550949 4.131653 2.985986 3.333190 14 C 2.775961 3.158733 3.806215 3.453655 4.199522 15 H 3.151766 2.986008 3.333109 3.551322 4.132301 16 H 2.593528 3.631688 4.351155 4.110360 4.991524 11 12 13 14 15 11 C 0.000000 12 H 1.080882 0.000000 13 H 1.081772 1.804082 0.000000 14 C 1.328068 2.126292 2.124314 0.000000 15 H 2.124314 3.099769 2.516799 1.081772 0.000000 16 H 2.126292 2.524578 3.099769 1.080882 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896925 2.7627571 1.9240924 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7073988476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745384362867E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 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 0.001996191 -0.000074530 0.000674896 2 1 0.000213822 -0.000002390 0.000079311 3 1 0.000177336 -0.000012907 0.000068396 4 6 0.001996415 0.000078760 0.000674900 5 1 0.000213882 0.000002841 0.000079318 6 1 0.000177322 0.000013288 0.000068383 7 6 0.001089421 0.000012556 0.000178161 8 1 0.000056943 -0.000004099 -0.000006435 9 6 0.001089192 -0.000010327 0.000178015 10 1 0.000056885 0.000004213 -0.000006467 11 6 -0.003031927 -0.000006385 -0.000858803 12 1 -0.000297114 0.000000714 -0.000090887 13 1 -0.000204648 0.000001271 -0.000044651 14 6 -0.003031959 0.000000036 -0.000858650 15 1 -0.000204635 -0.000001691 -0.000044619 16 1 -0.000297125 -0.000001349 -0.000090868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031959 RMS 0.000812075 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 = 0.000000228 at pt 45 Maximum DWI gradient std dev = 0.002247830 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 5.48628 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689978 -1.506089 0.642326 2 1 0 0.703601 -2.585069 0.599721 3 1 0 0.141398 -1.119286 1.489911 4 6 0 0.686908 1.507440 0.642340 5 1 0 0.698222 2.586445 0.599676 6 1 0 0.139294 1.119514 1.490037 7 6 0 1.292551 0.735282 -0.264352 8 1 0 1.837057 1.186359 -1.099539 9 6 0 1.294120 -0.732689 -0.264310 10 1 0 1.839722 -1.182649 -1.099385 11 6 0 -1.889088 -0.665867 -0.394859 12 1 0 -2.260782 -1.264694 0.424628 13 1 0 -1.511157 -1.259777 -1.216229 14 6 0 -1.890535 0.662107 -0.394591 15 1 0 -1.513906 1.257171 -1.215724 16 1 0 -2.263530 1.259790 0.425140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079907 0.000000 3 H 1.081184 1.804725 0.000000 4 C 3.013530 4.092765 2.813476 0.000000 5 H 4.092764 5.171517 3.851625 1.079907 0.000000 6 H 2.813478 3.851629 2.238802 1.081183 1.804724 7 C 2.491767 3.481123 2.800361 1.336085 2.127575 8 H 3.405754 4.289042 3.859600 2.111890 2.478814 9 C 1.336085 2.127575 2.134366 2.491767 3.481123 10 H 2.111890 2.478813 3.097220 3.405755 4.289044 11 C 2.904015 3.375584 2.807280 3.526301 4.273266 12 H 2.968610 3.249864 2.631813 4.052283 4.859796 13 H 2.891347 3.155825 3.173936 3.992901 4.792942 14 C 3.526374 4.273447 3.294459 2.903967 3.375397 15 H 3.993126 4.793327 3.963337 2.891127 3.155337 16 H 4.052217 4.859763 3.546466 2.968769 3.249992 6 7 8 9 10 6 H 0.000000 7 C 2.134366 0.000000 8 H 3.097220 1.094301 0.000000 9 C 2.800360 1.467973 2.162206 0.000000 10 H 3.859600 2.162206 2.369009 1.094301 0.000000 11 C 3.294654 3.478947 4.220363 3.186584 3.829809 12 H 3.546816 4.135308 5.012287 3.659917 4.375326 13 H 3.963444 3.570309 4.148220 3.008912 3.353802 14 C 2.807356 3.186589 3.829717 3.479146 4.220743 15 H 3.173824 3.008933 3.353723 3.570678 4.148864 16 H 2.631966 3.660085 4.375483 4.135479 5.012620 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803989 0.000000 14 C 1.327974 2.126208 2.124301 0.000000 15 H 2.124301 3.099739 2.516950 1.081763 0.000000 16 H 2.126208 2.524486 3.099738 1.080884 1.803989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853582 2.7127052 1.9002165 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4087493233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741159941412E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 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 0.001654941 -0.000020254 0.000538389 2 1 0.000169514 0.000000811 0.000063099 3 1 0.000149542 -0.000003937 0.000055209 4 6 0.001655249 0.000023765 0.000538408 5 1 0.000169569 -0.000000453 0.000063103 6 1 0.000149558 0.000004259 0.000055207 7 6 0.001006944 0.000008148 0.000160273 8 1 0.000057738 -0.000001742 -0.000001614 9 6 0.001006788 -0.000006083 0.000160189 10 1 0.000057707 0.000001856 -0.000001630 11 6 -0.002603774 -0.000007378 -0.000703228 12 1 -0.000261851 0.000001245 -0.000079647 13 1 -0.000173140 0.000001881 -0.000032533 14 6 -0.002603798 0.000001924 -0.000703089 15 1 -0.000173130 -0.000002237 -0.000032506 16 1 -0.000261856 -0.000001804 -0.000079630 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603798 RMS 0.000692544 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261709 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.74756 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702597 -1.506132 0.646409 2 1 0 0.718629 -2.585149 0.605325 3 1 0 0.154646 -1.119416 1.494389 4 6 0 0.699529 1.507511 0.646424 5 1 0 0.713254 2.586556 0.605281 6 1 0 0.152544 1.119672 1.494515 7 6 0 1.300641 0.735322 -0.263103 8 1 0 1.842938 1.186298 -1.099808 9 6 0 1.302209 -0.732713 -0.263062 10 1 0 1.845602 -1.182576 -1.099655 11 6 0 -1.909348 -0.665847 -0.400174 12 1 0 -2.285015 -1.264667 0.417514 13 1 0 -1.526425 -1.259857 -1.219151 14 6 0 -1.910795 0.662045 -0.399904 15 1 0 -1.529173 1.257220 -1.218643 16 1 0 -2.287764 1.259712 0.418028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079917 0.000000 3 H 1.081143 1.804684 0.000000 4 C 3.013645 4.092910 2.813660 0.000000 5 H 4.092909 5.171708 3.851855 1.079917 0.000000 6 H 2.813661 3.851858 2.239089 1.081143 1.804684 7 C 2.491784 3.481154 2.800381 1.335983 2.127482 8 H 3.405707 4.288982 3.859599 2.111845 2.478757 9 C 1.335983 2.127482 2.134262 2.491784 3.481154 10 H 2.111845 2.478757 3.097158 3.405707 4.288983 11 C 2.936609 3.406026 2.838162 3.553181 4.297338 12 H 3.006081 3.286460 2.670712 4.079812 4.884342 13 H 2.917105 3.182040 3.195156 4.011679 4.810365 14 C 3.553250 4.297514 3.320843 2.936564 3.405844 15 H 4.011899 4.810745 3.980476 2.916888 3.181558 16 H 4.079744 4.884304 3.575495 3.006241 3.286592 6 7 8 9 10 6 H 0.000000 7 C 2.134261 0.000000 8 H 3.097158 1.094323 0.000000 9 C 2.800381 1.468036 2.162206 0.000000 10 H 3.859600 2.162206 2.368876 1.094323 0.000000 11 C 3.321043 3.505152 4.242591 3.215177 3.854339 12 H 3.575849 4.161745 5.034828 3.689760 4.401197 13 H 3.980588 3.589856 4.165396 3.032022 3.375028 14 C 2.838242 3.215183 3.854247 3.505348 4.242970 15 H 3.195046 3.032042 3.374949 3.590221 4.166037 16 H 2.670869 3.689928 4.401353 4.161915 5.035160 11 12 13 14 15 11 C 0.000000 12 H 1.080891 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327893 2.126131 2.124291 0.000000 15 H 2.124291 3.099713 2.517078 1.081758 0.000000 16 H 2.126130 2.524380 3.099712 1.080890 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823312 2.6635474 1.8765610 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1151985012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000218 0.000000 -0.000011 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737562340849E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 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 0.001366686 0.000007915 0.000422024 2 1 0.000134893 0.000002300 0.000049419 3 1 0.000123822 0.000000841 0.000043069 4 6 0.001367024 -0.000005013 0.000422052 5 1 0.000134940 -0.000002014 0.000049421 6 1 0.000123856 -0.000000573 0.000043075 7 6 0.000922036 0.000004787 0.000145758 8 1 0.000058188 -0.000000378 0.000002373 9 6 0.000921940 -0.000002893 0.000145722 10 1 0.000058178 0.000000493 0.000002369 11 6 -0.002230273 -0.000008389 -0.000570826 12 1 -0.000230668 0.000001917 -0.000070708 13 1 -0.000144835 0.000002636 -0.000021189 14 6 -0.002230294 0.000003716 -0.000570701 15 1 -0.000144825 -0.000002935 -0.000021165 16 1 -0.000230668 -0.000002407 -0.000070692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230294 RMS 0.000589443 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394866 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.00883 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714843 -1.505990 0.650127 2 1 0 0.732734 -2.585036 0.610430 3 1 0 0.167397 -1.119187 1.498355 4 6 0 0.711779 1.507394 0.650142 5 1 0 0.727363 2.586474 0.610385 6 1 0 0.165300 1.119471 1.498483 7 6 0 1.309305 0.735355 -0.261744 8 1 0 1.849833 1.186329 -1.099607 9 6 0 1.310872 -0.732728 -0.261702 10 1 0 1.852496 -1.182594 -1.099453 11 6 0 -1.929735 -0.665834 -0.405223 12 1 0 -2.310245 -1.264638 0.410249 13 1 0 -1.541205 -1.259926 -1.221496 14 6 0 -1.931182 0.661989 -0.404952 15 1 0 -1.543952 1.257259 -1.220985 16 1 0 -2.312994 1.259629 0.410764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079925 0.000000 3 H 1.081114 1.804642 0.000000 4 C 3.013386 4.092677 2.813316 0.000000 5 H 4.092676 5.171513 3.851490 1.079925 0.000000 6 H 2.813317 3.851493 2.238659 1.081113 1.804642 7 C 2.491691 3.481109 2.800220 1.335896 2.127418 8 H 3.405635 4.288978 3.859456 2.111841 2.478794 9 C 1.335896 2.127418 2.134172 2.491690 3.481109 10 H 2.111840 2.478793 3.097126 3.405636 4.288979 11 C 2.968740 3.435641 2.868292 3.579708 4.320780 12 H 3.044166 3.323137 2.709952 4.107838 4.908990 13 H 2.941644 3.206660 3.215077 4.029519 4.826695 14 C 3.579773 4.320952 3.346521 2.968699 3.435465 15 H 4.029735 4.827071 3.996376 2.941430 3.206183 16 H 4.107766 4.908949 3.604713 3.044329 3.323272 6 7 8 9 10 6 H 0.000000 7 C 2.134172 0.000000 8 H 3.097126 1.094332 0.000000 9 C 2.800220 1.468084 2.162254 0.000000 10 H 3.859457 2.162254 2.368924 1.094332 0.000000 11 C 3.346726 3.532039 4.265889 3.244474 3.879983 12 H 3.605072 4.189593 5.058967 3.721147 4.428808 13 H 3.996495 3.609388 4.183080 3.055076 3.396775 14 C 2.868378 3.244480 3.879890 3.532233 4.266267 15 H 3.214970 3.055095 3.396695 3.609750 4.183720 16 H 2.710114 3.721315 4.428964 4.189762 5.059300 11 12 13 14 15 11 C 0.000000 12 H 1.080902 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327824 2.126060 2.124284 0.000000 15 H 2.124284 3.099692 2.517186 1.081759 0.000000 16 H 2.126060 2.524269 3.099692 1.080901 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804120 2.6153725 1.8530918 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8264949740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000255 0.000000 -0.000015 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734503240692E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 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 0.001124164 0.000018323 0.000323534 2 1 0.000107788 0.000002632 0.000037828 3 1 0.000100630 0.000002721 0.000032274 4 6 0.001124502 -0.000015934 0.000323574 5 1 0.000107825 -0.000002403 0.000037827 6 1 0.000100677 -0.000002502 0.000032288 7 6 0.000837930 0.000002232 0.000133877 8 1 0.000058129 0.000000283 0.000005548 9 6 0.000837889 -0.000000508 0.000133883 10 1 0.000058136 -0.000000169 0.000005554 11 6 -0.001905923 -0.000009695 -0.000458754 12 1 -0.000203301 0.000002873 -0.000064171 13 1 -0.000119610 0.000003667 -0.000010242 14 6 -0.001905941 0.000005701 -0.000458642 15 1 -0.000119599 -0.000003916 -0.000010222 16 1 -0.000203296 -0.000003303 -0.000064156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905941 RMS 0.000500820 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 = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002831348 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.27010 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726694 -1.505755 0.653425 2 1 0 0.746041 -2.584827 0.614963 3 1 0 0.179446 -1.118783 1.501679 4 6 0 0.723633 1.507184 0.653441 5 1 0 0.740674 2.586293 0.614918 6 1 0 0.177356 1.119093 1.501809 7 6 0 1.318535 0.735383 -0.260251 8 1 0 1.857853 1.186408 -1.098870 9 6 0 1.320102 -0.732737 -0.260210 10 1 0 1.860519 -1.182656 -1.098714 11 6 0 -1.950225 -0.665825 -0.409972 12 1 0 -2.336649 -1.264611 0.402748 13 1 0 -1.555230 -1.259984 -1.223099 14 6 0 -1.951672 0.661937 -0.409700 15 1 0 -1.557977 1.257288 -1.222585 16 1 0 -2.339399 1.259545 0.403265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079931 0.000000 3 H 1.081093 1.804600 0.000000 4 C 3.012941 4.092254 2.812713 0.000000 5 H 4.092253 5.171123 3.850833 1.079931 0.000000 6 H 2.812713 3.850835 2.237878 1.081093 1.804599 7 C 2.491542 3.481027 2.799974 1.335821 2.127372 8 H 3.405554 4.289004 3.859249 2.111858 2.478878 9 C 1.335821 2.127372 2.134099 2.491542 3.481027 10 H 2.111858 2.478877 3.097116 3.405554 4.289005 11 C 3.000365 3.464521 2.897426 3.605875 4.343687 12 H 3.083027 3.360206 2.749481 4.136547 4.934004 13 H 2.964612 3.229478 3.233180 4.046213 4.841831 14 C 3.605935 4.343854 3.371350 3.000328 3.464349 15 H 4.046423 4.842203 4.010732 2.964400 3.229005 16 H 4.136470 4.933959 3.634218 3.083193 3.360343 6 7 8 9 10 6 H 0.000000 7 C 2.134099 0.000000 8 H 3.097116 1.094334 0.000000 9 C 2.799974 1.468122 2.162324 0.000000 10 H 3.859250 2.162324 2.369065 1.094334 0.000000 11 C 3.371564 3.559577 4.290315 3.274438 3.906820 12 H 3.634584 4.218994 5.084898 3.754228 4.458399 13 H 4.010858 3.628649 4.201119 3.077772 3.418888 14 C 2.897519 3.274444 3.906725 3.559771 4.290695 15 H 3.233079 3.077790 3.418805 3.629009 4.201760 16 H 2.749651 3.754394 4.458551 4.219163 5.085233 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081767 1.803888 0.000000 14 C 1.327764 2.125998 2.124279 0.000000 15 H 2.124279 3.099679 2.517273 1.081767 0.000000 16 H 2.125997 2.524158 3.099678 1.080917 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794364 2.5682653 1.8297878 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5425400907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731904819037E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 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 0.000920625 0.000018510 0.000240945 2 1 0.000086406 0.000002313 0.000028113 3 1 0.000080177 0.000002898 0.000022876 4 6 0.000920948 -0.000016553 0.000240997 5 1 0.000086436 -0.000002127 0.000028110 6 1 0.000080231 -0.000002723 0.000022898 7 6 0.000757237 0.000000346 0.000123645 8 1 0.000057508 0.000000508 0.000008023 9 6 0.000757246 0.000001212 0.000123688 10 1 0.000057532 -0.000000394 0.000008039 11 6 -0.001625442 -0.000011638 -0.000364297 12 1 -0.000179320 0.000004325 -0.000060268 13 1 -0.000097413 0.000005171 0.000000833 14 6 -0.001625460 0.000008232 -0.000364196 15 1 -0.000097400 -0.000005377 0.000000851 16 1 -0.000179310 -0.000004702 -0.000060256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625460 RMS 0.000424937 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003984975 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.53137 # 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 0.738113 -1.505498 0.656251 2 1 0 0.758633 -2.584593 0.618858 3 1 0 0.190594 -1.118344 1.504229 4 6 0 0.735056 1.506952 0.656267 5 1 0 0.753270 2.586086 0.618812 6 1 0 0.188513 1.118679 1.504363 7 6 0 1.328324 0.735408 -0.258610 8 1 0 1.867108 1.186500 -1.097534 9 6 0 1.329891 -0.732742 -0.258567 10 1 0 1.869779 -1.182731 -1.097375 11 6 0 -1.970785 -0.665821 -0.414381 12 1 0 -2.364465 -1.264587 0.394891 13 1 0 -1.568161 -1.260029 -1.223741 14 6 0 -1.972232 0.661890 -0.414108 15 1 0 -1.570908 1.257307 -1.223225 16 1 0 -2.367215 1.259463 0.395410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079937 0.000000 3 H 1.081079 1.804559 0.000000 4 C 3.012452 4.091784 2.812056 0.000000 5 H 4.091784 5.170681 3.850113 1.079937 0.000000 6 H 2.812057 3.850115 2.237025 1.081079 1.804559 7 C 2.491381 3.480934 2.799719 1.335757 2.127337 8 H 3.405474 4.289040 3.859039 2.111883 2.478975 9 C 1.335757 2.127337 2.134043 2.491381 3.480934 10 H 2.111883 2.478975 3.097120 3.405474 4.289041 11 C 3.031408 3.492705 2.925303 3.631640 4.366104 12 H 3.122873 3.397987 2.789327 4.166147 4.959646 13 H 2.985552 3.250171 3.248864 4.061456 4.855579 14 C 3.631695 4.366267 3.395153 3.031377 3.492537 15 H 4.061662 4.855947 4.023134 2.985345 3.249701 16 H 4.166066 4.959598 3.664128 3.123041 3.398126 6 7 8 9 10 6 H 0.000000 7 C 2.134043 0.000000 8 H 3.097120 1.094334 0.000000 9 C 2.799719 1.468150 2.162396 0.000000 10 H 3.859040 2.162396 2.369233 1.094334 0.000000 11 C 3.395378 3.587732 4.315926 3.305029 3.934921 12 H 3.664503 4.250145 5.112864 3.789213 4.490254 13 H 4.023271 3.647310 4.219302 3.099726 3.441130 14 C 2.925407 3.305034 3.934822 3.587925 4.316309 15 H 3.248771 3.099742 3.441041 3.647669 4.219946 16 H 2.789506 3.789377 4.490401 4.250313 5.113202 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803910 0.000000 14 C 1.327712 2.125944 2.124277 0.000000 15 H 2.124277 3.099674 2.517337 1.081782 0.000000 16 H 2.125944 2.524051 3.099674 1.080937 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793077 2.5223148 1.8066523 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2635708131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000315 0.000000 -0.000027 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729698387831E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 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 0.000750146 0.000014340 0.000172332 2 1 0.000069362 0.000001748 0.000020142 3 1 0.000062499 0.000002295 0.000014738 4 6 0.000750450 -0.000012743 0.000172397 5 1 0.000069383 -0.000001599 0.000020137 6 1 0.000062561 -0.000002158 0.000014769 7 6 0.000681786 -0.000000893 0.000114272 8 1 0.000056345 0.000000491 0.000009982 9 6 0.000681844 0.000002296 0.000114348 10 1 0.000056383 -0.000000379 0.000010008 11 6 -0.001383932 -0.000014712 -0.000284943 12 1 -0.000158116 0.000006601 -0.000059473 13 1 -0.000078336 0.000007458 0.000012796 14 6 -0.001383954 0.000011812 -0.000284852 15 1 -0.000078319 -0.000007628 0.000012810 16 1 -0.000158102 -0.000006929 -0.000059462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383954 RMS 0.000360266 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006575093 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 6.79262 # 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 0.749047 -1.505264 0.658548 2 1 0 0.770544 -2.584377 0.622063 3 1 0 0.200636 -1.117955 1.505868 4 6 0 0.745996 1.506741 0.658566 5 1 0 0.765184 2.585896 0.622016 6 1 0 0.198568 1.118312 1.506009 7 6 0 1.338669 0.735429 -0.256812 8 1 0 1.877705 1.186587 -1.095541 9 6 0 1.340238 -0.732742 -0.256768 10 1 0 1.880384 -1.182797 -1.095376 11 6 0 -1.991365 -0.665820 -0.418399 12 1 0 -2.393992 -1.264570 0.386508 13 1 0 -1.579566 -1.260061 -1.223141 14 6 0 -1.992812 0.661846 -0.418125 15 1 0 -1.582311 1.257314 -1.222622 16 1 0 -2.396742 1.259383 0.387029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079944 0.000000 3 H 1.081071 1.804522 0.000000 4 C 3.012006 4.091355 2.811471 0.000000 5 H 4.091354 5.170276 3.849470 1.079944 0.000000 6 H 2.811471 3.849471 2.236268 1.081071 1.804522 7 C 2.491234 3.480848 2.799499 1.335702 2.127310 8 H 3.405401 4.289073 3.858861 2.111908 2.479067 9 C 1.335702 2.127310 2.134003 2.491233 3.480848 10 H 2.111908 2.479066 3.097132 3.405402 4.289073 11 C 3.061754 3.520166 2.951627 3.656914 4.388016 12 H 3.163958 3.436811 2.829586 4.196868 4.986175 13 H 3.003883 3.268273 3.261411 4.074831 4.867631 14 C 3.656963 4.388177 3.417697 3.061728 3.520001 15 H 4.075030 4.867996 4.033046 3.003680 3.267806 16 H 4.196783 4.986124 3.694578 3.164130 3.436951 6 7 8 9 10 6 H 0.000000 7 C 2.134003 0.000000 8 H 3.097132 1.094335 0.000000 9 C 2.799499 1.468172 2.162460 0.000000 10 H 3.858861 2.162460 2.369385 1.094335 0.000000 11 C 3.417936 3.616454 4.342769 3.336193 3.964342 12 H 3.694966 4.283295 5.143154 3.826371 4.524705 13 H 4.033197 3.664951 4.237345 3.120448 3.463170 14 C 2.951745 3.336196 3.964234 3.616647 4.343159 15 H 3.261331 3.120461 3.463072 3.665309 4.237994 16 H 2.829779 3.826533 4.524844 4.283463 5.143498 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803962 0.000000 14 C 1.327667 2.125901 2.124276 0.000000 15 H 2.124276 3.099681 2.517377 1.081808 0.000000 16 H 2.125901 2.523955 3.099681 1.080964 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800137 2.4776280 1.7837209 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9903038334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727823122414E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 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 0.000607737 0.000009622 0.000115676 2 1 0.000055635 0.000001209 0.000013757 3 1 0.000047532 0.000001484 0.000007610 4 6 0.000608024 -0.000008324 0.000115755 5 1 0.000055648 -0.000001087 0.000013748 6 1 0.000047598 -0.000001381 0.000007652 7 6 0.000612668 -0.000001438 0.000105412 8 1 0.000054681 0.000000346 0.000011664 9 6 0.000612773 0.000002696 0.000105524 10 1 0.000054731 -0.000000237 0.000011702 11 6 -0.001176972 -0.000019679 -0.000218429 12 1 -0.000138848 0.000010207 -0.000062625 13 1 -0.000062702 0.000011023 0.000026753 14 6 -0.001177003 0.000017213 -0.000218347 15 1 -0.000062678 -0.000011167 0.000026765 16 1 -0.000138825 -0.000010489 -0.000062617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177003 RMS 0.000305484 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 = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011476764 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.05386 # 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 0.759423 -1.505069 0.660257 2 1 0 0.781763 -2.584198 0.624543 3 1 0 0.209359 -1.117647 1.506451 4 6 0 0.756377 1.506568 0.660276 5 1 0 0.776405 2.585741 0.624494 6 1 0 0.207307 1.118024 1.506602 7 6 0 1.349565 0.735449 -0.254861 8 1 0 1.889743 1.186659 -1.092832 9 6 0 1.351137 -0.732739 -0.254815 10 1 0 1.892435 -1.182845 -1.092656 11 6 0 -2.011891 -0.665823 -0.421965 12 1 0 -2.425586 -1.264561 0.377366 13 1 0 -1.588906 -1.260076 -1.220931 14 6 0 -2.013337 0.661805 -0.421689 15 1 0 -1.591651 1.257310 -1.220409 16 1 0 -2.428336 1.259308 0.377890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079951 0.000000 3 H 1.081070 1.804490 0.000000 4 C 3.011639 4.091001 2.811004 0.000000 5 H 4.091001 5.169942 3.848957 1.079951 0.000000 6 H 2.811004 3.848958 2.235671 1.081069 1.804489 7 C 2.491110 3.480777 2.799331 1.335655 2.127289 8 H 3.405340 4.289098 3.858729 2.111930 2.479144 9 C 1.335655 2.127289 2.133980 2.491110 3.480777 10 H 2.111930 2.479144 3.097153 3.405340 4.289098 11 C 3.091232 3.546808 2.976051 3.681553 4.409346 12 H 3.206580 3.477014 2.870427 4.228958 5.013845 13 H 3.018864 3.283161 3.269962 4.085782 4.877560 14 C 3.681596 4.409504 3.438685 3.091212 3.546645 15 H 4.085975 4.877923 4.039780 3.018666 3.282694 16 H 4.228867 5.013793 3.725721 3.206755 3.477154 6 7 8 9 10 6 H 0.000000 7 C 2.133980 0.000000 8 H 3.097152 1.094338 0.000000 9 C 2.799332 1.468189 2.162512 0.000000 10 H 3.858729 2.162512 2.369506 1.094338 0.000000 11 C 3.438941 3.645665 4.370869 3.367844 3.995109 12 H 3.726125 4.318741 5.176101 3.866022 4.562121 13 H 4.039947 3.681036 4.254870 3.139318 3.484559 14 C 2.976189 3.367844 3.994989 3.645859 4.371268 15 H 3.269899 3.139328 3.484447 3.681395 4.255530 16 H 2.870639 3.866179 4.562248 4.318910 5.176454 11 12 13 14 15 11 C 0.000000 12 H 1.081001 0.000000 13 H 1.081850 1.804053 0.000000 14 C 1.327629 2.125871 2.124278 0.000000 15 H 2.124277 3.099705 2.517388 1.081850 0.000000 16 H 2.125870 2.523871 3.099704 1.081000 1.804053 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816238 2.4343469 1.7610665 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7240357142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726224856904E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 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 0.000489324 0.000006317 0.000068864 2 1 0.000044502 0.000000828 0.000008733 3 1 0.000035162 0.000000716 0.000001173 4 6 0.000489605 -0.000005263 0.000068963 5 1 0.000044505 -0.000000730 0.000008720 6 1 0.000035236 -0.000000641 0.000001232 7 6 0.000550351 -0.000001156 0.000097202 8 1 0.000052549 0.000000107 0.000013339 9 6 0.000550511 0.000002280 0.000097351 10 1 0.000052611 0.000000001 0.000013396 11 6 -0.001000654 -0.000027698 -0.000162758 12 1 -0.000120312 0.000015933 -0.000071096 13 1 -0.000051225 0.000016634 0.000044323 14 6 -0.001000701 0.000025601 -0.000162682 15 1 -0.000051188 -0.000016760 0.000044331 16 1 -0.000120277 -0.000016168 -0.000071091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000701 RMS 0.000259505 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020524352 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.31508 # 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 0.769144 -1.504914 0.661314 2 1 0 0.792236 -2.584058 0.626264 3 1 0 0.216540 -1.117418 1.505824 4 6 0 0.766104 1.506435 0.661336 5 1 0 0.786877 2.585623 0.626212 6 1 0 0.214511 1.117812 1.505989 7 6 0 1.360991 0.735467 -0.252769 8 1 0 1.903294 1.186716 -1.089352 9 6 0 1.362567 -0.732734 -0.252719 10 1 0 1.906006 -1.182875 -1.089161 11 6 0 -2.032248 -0.665827 -0.425006 12 1 0 -2.459638 -1.264563 0.367158 13 1 0 -1.595542 -1.260072 -1.216646 14 6 0 -2.033694 0.661767 -0.424729 15 1 0 -1.598286 1.257292 -1.216122 16 1 0 -2.462387 1.259239 0.367685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079960 0.000000 3 H 1.081075 1.804463 0.000000 4 C 3.011350 4.090726 2.810655 0.000000 5 H 4.090726 5.169684 3.848573 1.079960 0.000000 6 H 2.810656 3.848574 2.235231 1.081074 1.804462 7 C 2.491012 3.480722 2.799215 1.335616 2.127273 8 H 3.405290 4.289117 3.858642 2.111949 2.479210 9 C 1.335616 2.127273 2.133971 2.491012 3.480722 10 H 2.111949 2.479210 3.097181 3.405290 4.289117 11 C 3.119608 3.572462 2.998181 3.705352 4.429950 12 H 3.251050 3.518933 2.912068 4.262673 5.042906 13 H 3.029591 3.294046 3.273506 4.093623 4.884815 14 C 3.705388 4.430107 3.457758 3.119595 3.572299 15 H 4.093810 4.885177 4.042504 3.029400 3.293579 16 H 4.262576 5.042853 3.757727 3.251229 3.519070 6 7 8 9 10 6 H 0.000000 7 C 2.133972 0.000000 8 H 3.097181 1.094344 0.000000 9 C 2.799215 1.468202 2.162552 0.000000 10 H 3.858642 2.162552 2.369593 1.094344 0.000000 11 C 3.458040 3.675236 4.400200 3.399842 4.027193 12 H 3.758154 4.356791 5.212040 3.908495 4.602867 13 H 4.042694 3.694905 4.271397 3.155574 3.504718 14 C 2.998346 3.399836 4.027055 3.675433 4.400615 15 H 3.273466 3.155578 3.504585 3.695267 4.272072 16 H 2.912306 3.908647 4.602976 4.356963 5.212406 11 12 13 14 15 11 C 0.000000 12 H 1.081051 0.000000 13 H 1.081912 1.804195 0.000000 14 C 1.327596 2.125855 2.124283 0.000000 15 H 2.124283 3.099751 2.517366 1.081912 0.000000 16 H 2.125855 2.523803 3.099751 1.081050 1.804195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842708 2.3926693 1.7388029 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4667144320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724854902832E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 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 0.000391618 0.000005133 0.000029828 2 1 0.000035455 0.000000643 0.000004813 3 1 0.000025273 0.000000024 -0.000004913 4 6 0.000391900 -0.000004275 0.000029951 5 1 0.000035454 -0.000000562 0.000004798 6 1 0.000025346 0.000000025 -0.000004829 7 6 0.000494904 0.000000097 0.000090072 8 1 0.000049970 -0.000000249 0.000015301 9 6 0.000495120 0.000000899 0.000090269 10 1 0.000050038 0.000000357 0.000015382 11 6 -0.000851590 -0.000040462 -0.000116204 12 1 -0.000100776 0.000024919 -0.000086894 13 1 -0.000045191 0.000025411 0.000067724 14 6 -0.000851663 0.000038677 -0.000116133 15 1 -0.000045137 -0.000025537 0.000067728 16 1 -0.000100722 -0.000025101 -0.000086892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851663 RMS 0.000221564 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036730868 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 7.57626 # 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 0.778094 -1.504794 0.661655 2 1 0 0.801878 -2.583950 0.627197 3 1 0 0.221965 -1.117254 1.503845 4 6 0 0.775062 1.506333 0.661681 5 1 0 0.796518 2.585536 0.627140 6 1 0 0.219967 1.117660 1.504029 7 6 0 1.372892 0.735484 -0.250555 8 1 0 1.918383 1.186761 -1.085059 9 6 0 1.374475 -0.732726 -0.250500 10 1 0 1.921123 -1.182889 -1.084848 11 6 0 -2.052275 -0.665834 -0.427443 12 1 0 -2.496506 -1.264576 0.355493 13 1 0 -1.598766 -1.260046 -1.209728 14 6 0 -2.053721 0.661732 -0.427164 15 1 0 -1.601509 1.257259 -1.209202 16 1 0 -2.499255 1.259176 0.356023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079969 0.000000 3 H 1.081087 1.804441 0.000000 4 C 3.011128 4.090517 2.810403 0.000000 5 H 4.090517 5.169489 3.848295 1.079969 0.000000 6 H 2.810403 3.848295 2.234915 1.081086 1.804440 7 C 2.490935 3.480682 2.799141 1.335584 2.127263 8 H 3.405251 4.289134 3.858593 2.111968 2.479270 9 C 1.335584 2.127263 2.133978 2.490935 3.480682 10 H 2.111968 2.479270 3.097220 3.405251 4.289134 11 C 3.146582 3.596891 3.017585 3.728047 4.449626 12 H 3.297643 3.562852 2.954743 4.298238 5.073575 13 H 3.035036 3.300017 3.270922 4.097571 4.888760 14 C 3.728075 4.449784 3.474527 3.146578 3.596726 15 H 4.097750 4.889122 4.040296 3.034853 3.299546 16 H 4.298134 5.073523 3.790772 3.297828 3.562984 6 7 8 9 10 6 H 0.000000 7 C 2.133978 0.000000 8 H 3.097220 1.094353 0.000000 9 C 2.799141 1.468211 2.162581 0.000000 10 H 3.858594 2.162581 2.369652 1.094353 0.000000 11 C 3.474841 3.704963 4.430654 3.431967 4.060470 12 H 3.791228 4.397702 5.251237 3.954059 4.647225 13 H 4.040515 3.705794 4.286344 3.168335 3.522949 14 C 3.017786 3.431954 4.060307 3.705165 4.431090 15 H 3.270915 3.168330 3.522786 3.706161 4.287041 16 H 2.955015 3.954202 4.647310 4.397877 5.251622 11 12 13 14 15 11 C 0.000000 12 H 1.081121 0.000000 13 H 1.082002 1.804405 0.000000 14 C 1.327567 2.125859 2.124294 0.000000 15 H 2.124293 3.099829 2.517307 1.082002 0.000000 16 H 2.125858 2.523754 3.099829 1.081121 1.804405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881221 2.3528640 1.7170887 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2209717014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723668961098E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 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 0.000311974 0.000006155 -0.000003274 2 1 0.000028135 0.000000646 0.000001754 3 1 0.000017741 -0.000000657 -0.000010959 4 6 0.000312268 -0.000005447 -0.000003116 5 1 0.000028128 -0.000000578 0.000001733 6 1 0.000017814 0.000000682 -0.000010840 7 6 0.000446162 0.000002494 0.000084541 8 1 0.000046938 -0.000000762 0.000017800 9 6 0.000446436 -0.000001621 0.000084794 10 1 0.000047011 0.000000873 0.000017917 11 6 -0.000726876 -0.000060125 -0.000077328 12 1 -0.000077848 0.000038627 -0.000112484 13 1 -0.000046606 0.000038792 0.000099604 14 6 -0.000726989 0.000058601 -0.000077258 15 1 -0.000046522 -0.000038937 0.000099602 16 1 -0.000077765 -0.000038745 -0.000112487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726989 RMS 0.000191410 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064513634 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 7.83740 # 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 0.786154 -1.504699 0.661229 2 1 0 0.810592 -2.583868 0.627320 3 1 0 0.225463 -1.117137 1.500404 4 6 0 0.783130 1.506256 0.661259 5 1 0 0.805227 2.585472 0.627256 6 1 0 0.223504 1.117552 1.500616 7 6 0 1.385170 0.735500 -0.248246 8 1 0 1.934941 1.186797 -1.079940 9 6 0 1.386762 -0.732717 -0.248183 10 1 0 1.937720 -1.182892 -1.079700 11 6 0 -2.071761 -0.665843 -0.429199 12 1 0 -2.536409 -1.264603 0.341916 13 1 0 -1.597917 -1.259994 -1.199563 14 6 0 -2.073207 0.661700 -0.428919 15 1 0 -1.600659 1.257206 -1.199033 16 1 0 -2.539157 1.259121 0.342448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079978 0.000000 3 H 1.081107 1.804426 0.000000 4 C 3.010957 4.090357 2.810222 0.000000 5 H 4.090357 5.169343 3.848094 1.079978 0.000000 6 H 2.810221 3.848094 2.234689 1.081107 1.804425 7 C 2.490875 3.480655 2.799100 1.335558 2.127260 8 H 3.405222 4.289150 3.858575 2.111989 2.479328 9 C 1.335559 2.127260 2.133998 2.490875 3.480655 10 H 2.111990 2.479328 3.097271 3.405222 4.289150 11 C 3.171812 3.619809 3.033854 3.749336 4.468132 12 H 3.346495 3.608924 2.998629 4.335779 5.105979 13 H 3.034175 3.300160 3.261125 4.096851 4.888761 14 C 3.749353 4.468294 3.488614 3.171818 3.619639 15 H 4.097020 4.889126 4.032268 3.034001 3.299683 16 H 4.335667 5.105931 3.824994 3.346686 3.609048 6 7 8 9 10 6 H 0.000000 7 C 2.133998 0.000000 8 H 3.097270 1.094364 0.000000 9 C 2.799100 1.468218 2.162604 0.000000 10 H 3.858576 2.162604 2.369690 1.094364 0.000000 11 C 3.488972 3.734552 4.461995 3.463902 4.094683 12 H 3.825489 4.441563 5.293770 4.002797 4.695264 13 H 4.032526 3.712924 4.299091 3.176704 3.538508 14 C 3.034104 3.463879 4.094485 3.734762 4.462462 15 H 3.261162 3.176688 3.538306 3.713299 4.299819 16 H 2.998948 4.002928 4.695314 4.441745 5.294182 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082130 1.804700 0.000000 14 C 1.327543 2.125884 2.124312 0.000000 15 H 2.124311 3.099947 2.517202 1.082130 0.000000 16 H 2.125884 2.523725 3.099947 1.081216 1.804701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933433 2.3152633 1.6961233 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9900040657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722626374220E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 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 0.000248202 0.000009172 -0.000031831 2 1 0.000022263 0.000000804 -0.000000648 3 1 0.000012415 -0.000001386 -0.000017138 4 6 0.000248518 -0.000008566 -0.000031625 5 1 0.000022252 -0.000000745 -0.000000677 6 1 0.000012480 0.000001388 -0.000016963 7 6 0.000403859 0.000006053 0.000080939 8 1 0.000043484 -0.000001456 0.000020967 9 6 0.000404202 -0.000005306 0.000081269 10 1 0.000043554 0.000001575 0.000021139 11 6 -0.000624000 -0.000088757 -0.000044982 12 1 -0.000048660 0.000058457 -0.000149914 13 1 -0.000057994 0.000058163 0.000142152 14 6 -0.000624171 0.000087448 -0.000044908 15 1 -0.000057868 -0.000058353 0.000142144 16 1 -0.000048535 -0.000058491 -0.000149925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624171 RMS 0.000169605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106230409 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.09851 # 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 0.793224 -1.504625 0.660017 2 1 0 0.818296 -2.583806 0.626635 3 1 0 0.226962 -1.117054 1.495475 4 6 0 0.790212 1.506198 0.660053 5 1 0 0.812922 2.585427 0.626562 6 1 0 0.225057 1.117474 1.495725 7 6 0 1.397670 0.735516 -0.245877 8 1 0 1.952773 1.186826 -1.074032 9 6 0 1.399275 -0.732707 -0.245803 10 1 0 1.955607 -1.182885 -1.073752 11 6 0 -2.090468 -0.665852 -0.430227 12 1 0 -2.579274 -1.264642 0.325957 13 1 0 -1.592570 -1.259914 -1.185578 14 6 0 -2.091913 0.661670 -0.429946 15 1 0 -1.595311 1.257133 -1.185046 16 1 0 -2.582021 1.259073 0.326492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079988 0.000000 3 H 1.081136 1.804417 0.000000 4 C 3.010824 4.090237 2.810094 0.000000 5 H 4.090237 5.169236 3.847951 1.079988 0.000000 6 H 2.810094 3.847951 2.234529 1.081135 1.804415 7 C 2.490829 3.480639 2.799085 1.335539 2.127264 8 H 3.405201 4.289170 3.858582 2.112013 2.479389 9 C 1.335539 2.127264 2.134031 2.490829 3.480639 10 H 2.112014 2.479389 3.097333 3.405201 4.289169 11 C 3.194973 3.640935 3.046702 3.768929 4.485230 12 H 3.397489 3.657059 3.043767 4.375226 5.140077 13 H 3.026238 3.293795 3.243324 4.090890 4.884352 14 C 3.768934 4.485397 3.499755 3.194991 3.640758 15 H 4.091047 4.884721 4.017790 3.026077 3.293308 16 H 4.375105 5.140035 3.860426 3.397688 3.657170 6 7 8 9 10 6 H 0.000000 7 C 2.134031 0.000000 8 H 3.097332 1.094378 0.000000 9 C 2.799085 1.468224 2.162621 0.000000 10 H 3.858583 2.162622 2.369713 1.094378 0.000000 11 C 3.500171 3.763632 4.493851 3.495252 4.129427 12 H 3.860972 4.488175 5.339393 4.054469 4.746684 13 H 4.018100 3.715685 4.309111 3.179979 3.550774 14 C 3.047017 3.495215 4.129179 3.763853 4.494361 15 H 3.243421 3.179947 3.550517 3.716072 4.309883 16 H 3.044149 4.054585 4.746688 4.488366 5.339841 11 12 13 14 15 11 C 0.000000 12 H 1.081340 0.000000 13 H 1.082297 1.805089 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.124336 3.100107 2.517049 1.082297 0.000000 16 H 2.125932 2.523717 3.100107 1.081340 1.805089 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000526 2.2802052 1.6761210 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7771052285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000422 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721690096527E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 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 0.000198358 0.000013695 -0.000056592 2 1 0.000017633 0.000001073 -0.000002538 3 1 0.000009030 -0.000002174 -0.000023356 4 6 0.000198715 -0.000013144 -0.000056316 5 1 0.000017613 -0.000001018 -0.000002581 6 1 0.000009082 0.000002149 -0.000023096 7 6 0.000367691 0.000010553 0.000079226 8 1 0.000039721 -0.000002298 0.000024684 9 6 0.000368121 -0.000009938 0.000079665 10 1 0.000039784 0.000002433 0.000024937 11 6 -0.000540671 -0.000127028 -0.000018322 12 1 -0.000010767 0.000084856 -0.000198979 13 1 -0.000081493 0.000083968 0.000195261 14 6 -0.000540919 0.000125892 -0.000018239 15 1 -0.000081312 -0.000084236 0.000195244 16 1 -0.000010586 -0.000084782 -0.000198998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540919 RMS 0.000157482 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169764413 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 8.35959 # 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 0.799272 -1.504568 0.658055 2 1 0 0.824965 -2.583761 0.625192 3 1 0 0.226555 -1.116999 1.489148 4 6 0 0.796274 1.506154 0.658100 5 1 0 0.819577 2.585397 0.625106 6 1 0 0.224724 1.117419 1.489451 7 6 0 1.410207 0.735531 -0.243483 8 1 0 1.971556 1.186851 -1.067433 9 6 0 1.411831 -0.732697 -0.243396 10 1 0 1.974466 -1.182872 -1.067095 11 6 0 -2.108192 -0.665861 -0.430531 12 1 0 -2.624643 -1.264694 0.307226 13 1 0 -1.582766 -1.259802 -1.167393 14 6 0 -2.109636 0.661642 -0.430249 15 1 0 -1.585504 1.257038 -1.166858 16 1 0 -2.627388 1.259034 0.307763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079999 0.000000 3 H 1.081171 1.804413 0.000000 4 C 3.010724 4.090148 2.810008 0.000000 5 H 4.090148 5.169160 3.847853 1.079999 0.000000 6 H 2.810008 3.847853 2.234419 1.081170 1.804411 7 C 2.490795 3.480633 2.799091 1.335525 2.127274 8 H 3.405186 4.289191 3.858608 2.112039 2.479451 9 C 1.335525 2.127274 2.134075 2.490795 3.480633 10 H 2.112040 2.479451 3.097404 3.405186 4.289191 11 C 3.215866 3.660096 3.056098 3.786646 4.500764 12 H 3.450191 3.706864 3.089998 4.416263 5.175606 13 H 3.011025 3.280761 3.217335 4.079555 4.875434 14 C 3.786637 4.500942 3.507911 3.215900 3.659904 15 H 4.079697 4.875812 3.996746 3.010880 3.280257 16 H 4.416130 5.175575 3.896947 3.450401 3.706954 6 7 8 9 10 6 H 0.000000 7 C 2.134074 0.000000 8 H 3.097402 1.094393 0.000000 9 C 2.799091 1.468229 2.162636 0.000000 10 H 3.858609 2.162636 2.369724 1.094393 0.000000 11 C 3.508407 3.791836 4.525763 3.525627 4.164206 12 H 3.897565 4.536981 5.387467 4.108446 4.800756 13 H 3.997127 3.713873 4.316168 3.177927 3.559477 14 C 3.056504 3.525569 4.163889 3.792074 4.526333 15 H 3.217514 3.177873 3.559141 3.714276 4.317001 16 H 3.090467 4.108541 4.800694 4.537187 5.387968 11 12 13 14 15 11 C 0.000000 12 H 1.081484 0.000000 13 H 1.082499 1.805556 0.000000 14 C 1.327504 2.125998 2.124364 0.000000 15 H 2.124364 3.100300 2.516842 1.082499 0.000000 16 H 2.125998 2.523730 3.100300 1.081484 1.805556 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082728 2.2479186 1.6572544 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5847533998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000277 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720827670436E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 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 0.000160592 0.000018888 -0.000077547 2 1 0.000014054 0.000001385 -0.000004020 3 1 0.000007198 -0.000002955 -0.000029167 4 6 0.000161000 -0.000018340 -0.000077174 5 1 0.000014032 -0.000001329 -0.000004078 6 1 0.000007218 0.000002896 -0.000028787 7 6 0.000337297 0.000015385 0.000078880 8 1 0.000035890 -0.000003180 0.000028507 9 6 0.000337835 -0.000014925 0.000079474 10 1 0.000035932 0.000003344 0.000028879 11 6 -0.000474657 -0.000172595 0.000003196 12 1 0.000036268 0.000116234 -0.000255264 13 1 -0.000117210 0.000114629 0.000254564 14 6 -0.000474995 0.000171595 0.000003292 15 1 -0.000116964 -0.000115006 0.000254539 16 1 0.000036514 -0.000116026 -0.000255292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474995 RMS 0.000155808 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248489321 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.62069 # 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 0.804367 -1.504525 0.655445 2 1 0 0.830670 -2.583730 0.623094 3 1 0 0.224528 -1.116967 1.481643 4 6 0 0.801386 1.506122 0.655503 5 1 0 0.825261 2.585379 0.622990 6 1 0 0.222792 1.117385 1.482017 7 6 0 1.422608 0.735546 -0.241099 8 1 0 1.990896 1.186872 -1.060295 9 6 0 1.424257 -0.732687 -0.240991 10 1 0 1.993907 -1.182853 -1.059880 11 6 0 -2.124843 -0.665871 -0.430183 12 1 0 -2.671708 -1.264756 0.285501 13 1 0 -1.569122 -1.259662 -1.144932 14 6 0 -2.126286 0.661616 -0.429899 15 1 0 -1.571858 1.256920 -1.144394 16 1 0 -2.674451 1.259004 0.286041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080010 0.000000 3 H 1.081211 1.804414 0.000000 4 C 3.010649 4.090086 2.809959 0.000000 5 H 4.090086 5.169112 3.847796 1.080010 0.000000 6 H 2.809958 3.847794 2.234353 1.081209 1.804412 7 C 2.490770 3.480635 2.799114 1.335514 2.127288 8 H 3.405177 4.289215 3.858649 2.112064 2.479511 9 C 1.335514 2.127288 2.134125 2.490770 3.480635 10 H 2.112065 2.479512 3.097480 3.405177 4.289214 11 C 3.234533 3.677314 3.062370 3.802511 4.514744 12 H 3.503919 3.757701 3.137002 4.458369 5.212123 13 H 2.989108 3.261606 3.183777 4.063304 4.862403 14 C 3.802482 4.514937 3.513357 3.234587 3.677101 15 H 4.063428 4.862792 3.969687 2.988983 3.261079 16 H 4.458220 5.212109 3.934308 3.504143 3.757764 6 7 8 9 10 6 H 0.000000 7 C 2.134124 0.000000 8 H 3.097478 1.094408 0.000000 9 C 2.799114 1.468234 2.162647 0.000000 10 H 3.858651 2.162647 2.369727 1.094409 0.000000 11 C 3.513959 3.818917 4.557302 3.554767 4.198559 12 H 3.935020 4.587149 5.437050 4.163799 4.856411 13 H 3.970161 3.707859 4.320465 3.170982 3.564872 14 C 3.062894 3.554681 4.198152 3.819178 4.557953 15 H 3.184066 3.170899 3.564435 3.708285 4.321379 16 H 3.137584 4.163865 4.856262 4.587374 5.437623 11 12 13 14 15 11 C 0.000000 12 H 1.081632 0.000000 13 H 1.082719 1.806062 0.000000 14 C 1.327488 2.126074 2.124386 0.000000 15 H 2.124386 3.100502 2.516583 1.082719 0.000000 16 H 2.126074 2.523761 3.100502 1.081632 1.806062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0179016 2.2183939 1.6395835 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4135424100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720013063364E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 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 0.000133107 0.000023696 -0.000094078 2 1 0.000011394 0.000001663 -0.000005138 3 1 0.000006404 -0.000003614 -0.000033904 4 6 0.000133575 -0.000023111 -0.000093583 5 1 0.000011369 -0.000001603 -0.000005215 6 1 0.000006385 0.000003519 -0.000033378 7 6 0.000312161 0.000019751 0.000079052 8 1 0.000032307 -0.000003955 0.000031798 9 6 0.000312817 -0.000019455 0.000079835 10 1 0.000032318 0.000004155 0.000032316 11 6 -0.000423706 -0.000219845 0.000019841 12 1 0.000089730 0.000148789 -0.000310275 13 1 -0.000162040 0.000146358 0.000311559 14 6 -0.000424134 0.000218950 0.000019955 15 1 -0.000161728 -0.000146865 0.000311528 16 1 0.000090042 -0.000148433 -0.000310311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424134 RMS 0.000162578 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333334438 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.88182 # 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 0.808685 -1.504495 0.652338 2 1 0 0.835582 -2.583713 0.620487 3 1 0 0.221315 -1.116959 1.473265 4 6 0 0.805727 1.506102 0.652411 5 1 0 0.830146 2.585373 0.620361 6 1 0 0.219702 1.117372 1.473732 7 6 0 1.434763 0.735562 -0.238741 8 1 0 2.010423 1.186890 -1.052793 9 6 0 1.436445 -0.732677 -0.238608 10 1 0 2.013566 -1.182832 -1.052276 11 6 0 -2.140498 -0.665880 -0.429317 12 1 0 -2.719488 -1.264825 0.260790 13 1 0 -1.552774 -1.259497 -1.118483 14 6 0 -2.141939 0.661592 -0.429031 15 1 0 -1.555507 1.256781 -1.117940 16 1 0 -2.722228 1.258981 0.261335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080023 0.000000 3 H 1.081253 1.804417 0.000000 4 C 3.010598 4.090049 2.809944 0.000000 5 H 4.090049 5.169089 3.847776 1.080023 0.000000 6 H 2.809942 3.847774 2.234331 1.081251 1.804415 7 C 2.490753 3.480643 2.799152 1.335504 2.127303 8 H 3.405172 4.289238 3.858703 2.112086 2.479566 9 C 1.335504 2.127303 2.134179 2.490753 3.480643 10 H 2.112088 2.479567 3.097557 3.405172 4.289238 11 C 3.251297 3.692861 3.066178 3.816789 4.527383 12 H 3.557914 3.808854 3.184381 4.500949 5.249116 13 H 2.961810 3.237563 3.144020 4.043158 4.846123 14 C 3.816736 4.527596 3.516666 3.251376 3.692620 15 H 4.043257 4.846527 3.937775 2.961710 3.237003 16 H 4.500780 5.249123 3.972191 3.558156 3.808881 6 7 8 9 10 6 H 0.000000 7 C 2.134178 0.000000 8 H 3.097554 1.094423 0.000000 9 C 2.799152 1.468240 2.162657 0.000000 10 H 3.858705 2.162657 2.369723 1.094424 0.000000 11 C 3.517403 3.844847 4.588204 3.582646 4.232205 12 H 3.973025 4.637766 5.487118 4.219521 4.912501 13 H 3.938370 3.698592 4.322672 3.160245 3.567778 14 C 3.066854 3.582524 4.231681 3.845137 4.588960 15 H 3.144450 3.160122 3.567209 3.699046 4.323690 16 H 3.185108 4.219551 4.912241 4.638017 5.487783 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.082935 1.806555 0.000000 14 C 1.327473 2.126147 2.124392 0.000000 15 H 2.124392 3.100685 2.516279 1.082935 0.000000 16 H 2.126146 2.523807 3.100685 1.081763 1.806555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0287204 2.1913171 1.6230124 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2615477784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719228640928E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 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 0.000114345 0.000027268 -0.000105370 2 1 0.000009534 0.000001850 -0.000005905 3 1 0.000006240 -0.000004056 -0.000036993 4 6 0.000114883 -0.000026609 -0.000104726 5 1 0.000009503 -0.000001782 -0.000006006 6 1 0.000006175 0.000003920 -0.000036294 7 6 0.000291453 0.000022966 0.000078922 8 1 0.000029184 -0.000004495 0.000033993 9 6 0.000292245 -0.000022848 0.000079938 10 1 0.000029162 0.000004742 0.000034686 11 6 -0.000385591 -0.000261727 0.000031649 12 1 0.000144235 0.000177747 -0.000354392 13 1 -0.000210129 0.000174376 0.000356584 14 6 -0.000386083 0.000260910 0.000031788 15 1 -0.000209761 -0.000175021 0.000356557 16 1 0.000144604 -0.000177242 -0.000354430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386083 RMS 0.000173007 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 = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420291074 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808635 -1.504493 0.652391 2 1 0 0.835503 -2.583712 0.620528 3 1 0 0.221600 -1.116956 1.473507 4 6 0 0.805676 1.506099 0.652463 5 1 0 0.830069 2.585372 0.620402 6 1 0 0.219983 1.117370 1.473973 7 6 0 1.434397 0.735562 -0.238866 8 1 0 2.009752 1.186891 -1.053084 9 6 0 1.436078 -0.732678 -0.238733 10 1 0 2.012890 -1.182835 -1.052569 11 6 0 -2.140107 -0.665880 -0.429253 12 1 0 -2.720060 -1.264816 0.258841 13 1 0 -1.551424 -1.259475 -1.116420 14 6 0 -2.141549 0.661593 -0.428967 15 1 0 -1.554156 1.256761 -1.115877 16 1 0 -2.722800 1.258972 0.259386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080024 0.000000 3 H 1.081215 1.804390 0.000000 4 C 3.010594 4.090045 2.809925 0.000000 5 H 4.090046 5.169086 3.847759 1.080024 0.000000 6 H 2.809924 3.847758 2.234327 1.081214 1.804388 7 C 2.490735 3.480634 2.799093 1.335472 2.127286 8 H 3.405125 4.289206 3.858609 2.112009 2.479506 9 C 1.335472 2.127286 2.134102 2.490735 3.480634 10 H 2.112009 2.479506 3.097438 3.405124 4.289205 11 C 3.250893 3.692476 3.066207 3.816444 4.527070 12 H 3.558654 3.809506 3.186007 4.501525 5.249580 13 H 2.959494 3.235431 3.141917 4.041444 4.844677 14 C 3.816392 4.527282 3.516691 3.250972 3.692236 15 H 4.041543 4.845081 3.936083 2.959393 3.234872 16 H 4.501358 5.249587 3.973488 3.558894 3.809534 6 7 8 9 10 6 H 0.000000 7 C 2.134102 0.000000 8 H 3.097438 1.094387 0.000000 9 C 2.799094 1.468241 2.162641 0.000000 10 H 3.858610 2.162641 2.369728 1.094387 0.000000 11 C 3.517425 3.844134 4.587293 3.581880 4.231212 12 H 3.974319 4.637752 5.486633 4.219507 4.911959 13 H 3.936674 3.696674 4.320959 3.158008 3.565710 14 C 3.066878 3.581759 4.230692 3.844424 4.588045 15 H 3.142343 3.157886 3.565145 3.697127 4.321973 16 H 3.186729 4.219538 4.911702 4.638001 5.487295 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082174 1.804739 0.000000 14 C 1.327475 2.125749 2.123992 0.000000 15 H 2.123992 3.099602 2.516237 1.082174 0.000000 16 H 2.125749 2.523789 3.099602 1.080992 1.804739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0289263 2.1920940 1.6234080 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2728572356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719213788211E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103578 0.000000652 -0.000083957 2 1 0.000009930 0.000000024 -0.000006006 3 1 -0.000007476 -0.000000026 -0.000018575 4 6 0.000104206 -0.000000415 -0.000083510 5 1 0.000009863 -0.000000002 -0.000006064 6 1 -0.000007182 0.000000015 -0.000018347 7 6 0.000305987 0.000000442 0.000059159 8 1 0.000041582 0.000000022 0.000016250 9 6 0.000306931 0.000000188 0.000059908 10 1 0.000041895 0.000000062 0.000016499 11 6 -0.000389049 -0.000000732 0.000027701 12 1 -0.000103242 0.000000260 -0.000059067 13 1 0.000037598 0.000000800 0.000063644 14 6 -0.000388998 -0.000000092 0.000027767 15 1 0.000037609 -0.000000741 0.000063655 16 1 -0.000103233 -0.000000458 -0.000059056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389049 RMS 0.000109835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007624551 Magnitude of analytic gradient = 0.0007609560 Magnitude of difference = 0.0000048502 Angle between gradients (degrees)= 0.3470 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693129966 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 9.14301 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812500 -1.504476 0.648906 2 1 0 0.839967 -2.583708 0.617536 3 1 0 0.217457 -1.116974 1.464361 4 6 0 0.809570 1.506091 0.648999 5 1 0 0.834496 2.585378 0.617378 6 1 0 0.216001 1.117381 1.464949 7 6 0 1.446656 0.735577 -0.236424 8 1 0 2.029851 1.186906 -1.045115 9 6 0 1.448381 -0.732668 -0.236257 10 1 0 2.033162 -1.182808 -1.044467 11 6 0 -2.155412 -0.665889 -0.428091 12 1 0 -2.767001 -1.264900 0.233364 13 1 0 -1.535227 -1.259315 -1.088648 14 6 0 -2.156851 0.661569 -0.427801 15 1 0 -1.537953 1.256627 -1.088099 16 1 0 -2.769735 1.258965 0.233915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080037 0.000000 3 H 1.081296 1.804423 0.000000 4 C 3.010569 4.090034 2.809961 0.000000 5 H 4.090035 5.169089 3.847795 1.080037 0.000000 6 H 2.809959 3.847792 2.234355 1.081293 1.804419 7 C 2.490743 3.480657 2.799205 1.335494 2.127318 8 H 3.405171 4.289261 3.858770 2.112105 2.479613 9 C 1.335495 2.127318 2.134237 2.490743 3.480657 10 H 2.112107 2.479614 3.097634 3.405170 4.289260 11 C 3.266750 3.707245 3.068446 3.829979 4.539085 12 H 3.611495 3.859671 3.231752 4.543458 5.286104 13 H 2.931045 3.210394 3.100003 4.020568 4.827813 14 C 3.829895 4.539325 3.518640 3.266859 3.706966 15 H 4.020635 4.828237 3.902627 2.930974 3.209789 16 H 4.543263 5.286138 4.010286 3.611757 3.859650 6 7 8 9 10 6 H 0.000000 7 C 2.134235 0.000000 8 H 3.097630 1.094438 0.000000 9 C 2.799204 1.468246 2.162665 0.000000 10 H 3.858771 2.162666 2.369716 1.094439 0.000000 11 C 3.519553 3.869850 4.618440 3.609513 4.265124 12 H 4.011280 4.688019 5.536754 4.274723 4.968013 13 H 3.903376 3.687480 4.323849 3.147355 3.569483 14 C 3.069315 3.609344 4.264449 3.870179 4.619331 15 H 3.100613 3.147179 3.568744 3.687970 4.324998 16 H 3.232663 4.274706 4.967609 4.688301 5.537539 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806935 0.000000 14 C 1.327459 2.126196 2.124367 0.000000 15 H 2.124366 3.100794 2.515944 1.083107 0.000000 16 H 2.126195 2.523867 3.100794 1.081840 1.806935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0404196 2.1660832 1.6072883 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1243901217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718465563533E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 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 0.000103210 0.000029558 -0.000111033 2 1 0.000008371 0.000001957 -0.000006311 3 1 0.000006626 -0.000004291 -0.000038381 4 6 0.000103829 -0.000028777 -0.000110213 5 1 0.000008335 -0.000001877 -0.000006442 6 1 0.000006502 0.000004105 -0.000037471 7 6 0.000273756 0.000025018 0.000078190 8 1 0.000026397 -0.000004796 0.000034990 9 6 0.000274712 -0.000025106 0.000079500 10 1 0.000026331 0.000005103 0.000035900 11 6 -0.000358092 -0.000285748 0.000038454 12 1 0.000186346 0.000194493 -0.000372673 13 1 -0.000247430 0.000190139 0.000374785 14 6 -0.000358587 0.000284989 0.000038620 15 1 -0.000247044 -0.000190904 0.000374783 16 1 0.000186737 -0.000193861 -0.000372697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374785 RMS 0.000179125 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462273399 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812457 -1.504474 0.648982 2 1 0 0.839892 -2.583707 0.617597 3 1 0 0.217824 -1.116971 1.464683 4 6 0 0.809525 1.506089 0.649075 5 1 0 0.834422 2.585377 0.617440 6 1 0 0.216362 1.117379 1.465269 7 6 0 1.446217 0.735578 -0.236583 8 1 0 2.029033 1.186908 -1.045492 9 6 0 1.447940 -0.732669 -0.236417 10 1 0 2.032338 -1.182812 -1.044847 11 6 0 -2.154958 -0.665889 -0.428018 12 1 0 -2.767493 -1.264889 0.231189 13 1 0 -1.533834 -1.259291 -1.086352 14 6 0 -2.156397 0.661571 -0.427729 15 1 0 -1.536561 1.256605 -1.085803 16 1 0 -2.770227 1.258954 0.231740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080038 0.000000 3 H 1.081256 1.804394 0.000000 4 C 3.010564 4.090030 2.809941 0.000000 5 H 4.090031 5.169086 3.847778 1.080038 0.000000 6 H 2.809940 3.847775 2.234350 1.081254 1.804392 7 C 2.490724 3.480647 2.799141 1.335460 2.127299 8 H 3.405119 4.289226 3.858668 2.112021 2.479547 9 C 1.335460 2.127299 2.134154 2.490724 3.480647 10 H 2.112022 2.479547 3.097505 3.405118 4.289224 11 C 3.266298 3.706813 3.068533 3.829593 4.538734 12 H 3.612200 3.860287 3.233498 4.544008 5.286542 13 H 2.928580 3.208129 3.097797 4.018752 4.826284 14 C 3.829510 4.538973 3.518716 3.266407 3.706536 15 H 4.018820 4.826706 3.900860 2.928508 3.207527 16 H 4.543814 5.286576 4.011686 3.612461 3.860267 6 7 8 9 10 6 H 0.000000 7 C 2.134154 0.000000 8 H 3.097504 1.094399 0.000000 9 C 2.799142 1.468248 2.162648 0.000000 10 H 3.858669 2.162648 2.369722 1.094399 0.000000 11 C 3.519622 3.869007 4.617349 3.608607 4.263934 12 H 4.012673 4.687859 5.536053 4.274551 4.967231 13 H 3.901605 3.685419 4.321989 3.144948 3.567234 14 C 3.069396 3.608440 4.263266 3.869334 4.618233 15 H 3.098401 3.144774 3.566503 3.685907 4.323131 16 H 3.234402 4.274535 4.966832 4.688141 5.536834 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082277 1.804954 0.000000 14 C 1.327460 2.125761 2.123930 0.000000 15 H 2.123930 3.099612 2.515897 1.082277 0.000000 16 H 2.125760 2.523844 3.099612 1.080997 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0406016 2.1669645 1.6077478 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1369800186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718448068990E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091011 0.000000402 -0.000087162 2 1 0.000008774 0.000000001 -0.000006361 3 1 -0.000008070 -0.000000081 -0.000018764 4 6 0.000091764 -0.000000188 -0.000086612 5 1 0.000008689 0.000000019 -0.000006434 6 1 -0.000007710 0.000000068 -0.000018479 7 6 0.000290114 0.000000469 0.000056607 8 1 0.000039844 0.000000012 0.000015997 9 6 0.000291285 0.000000128 0.000057554 10 1 0.000040231 0.000000070 0.000016310 11 6 -0.000361900 -0.000000901 0.000033236 12 1 -0.000098767 0.000000408 -0.000063334 13 1 0.000037644 0.000000954 0.000068698 14 6 -0.000361819 0.000000132 0.000033345 15 1 0.000037662 -0.000000898 0.000068716 16 1 -0.000098753 -0.000000594 -0.000063316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361900 RMS 0.000103684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007205556 Magnitude of analytic gradient = 0.0007183454 Magnitude of difference = 0.0000063891 Angle between gradients (degrees)= 0.4774 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765831792 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.40422 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816089 -1.504466 0.645325 2 1 0 0.844094 -2.583713 0.614405 3 1 0 0.213449 -1.117011 1.455258 4 6 0 0.813193 1.506090 0.645443 5 1 0 0.838577 2.585393 0.614207 6 1 0 0.212191 1.117412 1.456002 7 6 0 1.458324 0.735593 -0.234136 8 1 0 2.048992 1.186921 -1.037404 9 6 0 1.460103 -0.732660 -0.233926 10 1 0 2.052518 -1.182784 -1.036584 11 6 0 -2.169899 -0.665897 -0.426693 12 1 0 -2.813622 -1.264976 0.203570 13 1 0 -1.517739 -1.259125 -1.056167 14 6 0 -2.171333 0.661547 -0.426397 15 1 0 -1.520456 1.256463 -1.055605 16 1 0 -2.816348 1.258952 0.204132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080053 0.000000 3 H 1.081337 1.804429 0.000000 4 C 3.010558 4.090038 2.810010 0.000000 5 H 4.090040 5.169110 3.847850 1.080053 0.000000 6 H 2.810007 3.847846 2.234423 1.081333 1.804425 7 C 2.490740 3.480675 2.799270 1.335485 2.127330 8 H 3.405171 4.289281 3.858845 2.112118 2.479647 9 C 1.335485 2.127330 2.134295 2.490740 3.480675 10 H 2.112121 2.479648 3.097706 3.405171 4.289280 11 C 3.281546 3.721029 3.070112 3.842635 4.550306 12 H 3.664328 3.909826 3.278990 4.585613 5.322830 13 H 2.898623 3.181761 3.053598 3.996891 4.808606 14 C 3.842511 4.550581 3.520096 3.281690 3.720699 15 H 3.996916 4.809053 3.865778 2.898585 3.181094 16 H 4.585382 5.322898 4.048479 3.664614 3.909742 6 7 8 9 10 6 H 0.000000 7 C 2.134292 0.000000 8 H 3.097700 1.094452 0.000000 9 C 2.799269 1.468254 2.162674 0.000000 10 H 3.858846 2.162675 2.369708 1.094453 0.000000 11 C 3.521233 3.894259 4.648112 3.635730 4.297435 12 H 4.049679 4.737445 5.585412 4.328913 5.022356 13 H 3.866728 3.675812 4.324936 3.133814 3.571127 14 C 3.071226 3.635500 4.296568 3.894636 4.649173 15 H 3.054435 3.133568 3.570172 3.676343 4.326249 16 H 3.280131 4.328834 5.021766 4.737768 5.586351 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083268 1.807286 0.000000 14 C 1.327445 2.126237 2.124330 0.000000 15 H 2.124330 3.100880 2.515590 1.083268 0.000000 16 H 2.126236 2.523930 3.100879 1.081899 1.807286 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526667 2.1420256 1.5921157 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9965357201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000335 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717726047173E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 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 0.000098385 0.000029853 -0.000110218 2 1 0.000007820 0.000001926 -0.000006331 3 1 0.000007194 -0.000004235 -0.000037591 4 6 0.000099093 -0.000028924 -0.000109202 5 1 0.000007775 -0.000001833 -0.000006498 6 1 0.000007011 0.000003997 -0.000036448 7 6 0.000258264 0.000025290 0.000076050 8 1 0.000024135 -0.000004756 0.000034317 9 6 0.000259418 -0.000025595 0.000077705 10 1 0.000024025 0.000005128 0.000035470 11 6 -0.000339206 -0.000303521 0.000040206 12 1 0.000226536 0.000207146 -0.000379709 13 1 -0.000284055 0.000201626 0.000380740 14 6 -0.000339648 0.000302802 0.000040418 15 1 -0.000283675 -0.000202529 0.000380788 16 1 0.000226927 -0.000206376 -0.000379697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380788 RMS 0.000184057 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511780050 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816049 -1.504464 0.645424 2 1 0 0.844019 -2.583713 0.614484 3 1 0 0.213882 -1.117009 1.455656 4 6 0 0.813151 1.506088 0.645541 5 1 0 0.838503 2.585392 0.614287 6 1 0 0.212615 1.117411 1.456396 7 6 0 1.457825 0.735594 -0.234322 8 1 0 2.048059 1.186922 -1.037855 9 6 0 1.459601 -0.732661 -0.234112 10 1 0 2.051575 -1.182788 -1.037040 11 6 0 -2.169391 -0.665897 -0.426617 12 1 0 -2.814035 -1.264963 0.201173 13 1 0 -1.516326 -1.259102 -1.053653 14 6 0 -2.170826 0.661548 -0.426322 15 1 0 -1.519042 1.256441 -1.053091 16 1 0 -2.816762 1.258939 0.201735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080054 0.000000 3 H 1.081297 1.804401 0.000000 4 C 3.010554 4.090035 2.809991 0.000000 5 H 4.090037 5.169108 3.847835 1.080054 0.000000 6 H 2.809989 3.847831 2.234421 1.081295 1.804398 7 C 2.490721 3.480664 2.799206 1.335449 2.127311 8 H 3.405120 4.289245 3.858744 2.112034 2.479580 9 C 1.335449 2.127310 2.134211 2.490720 3.480664 10 H 2.112034 2.479580 3.097576 3.405118 4.289243 11 C 3.281054 3.720558 3.070251 3.842213 4.549923 12 H 3.665001 3.910408 3.280838 4.586139 5.323245 13 H 2.896038 3.179387 3.051301 3.994997 4.807014 14 C 3.842091 4.550196 3.520218 3.281197 3.720229 15 H 3.995022 4.807458 3.863950 2.895997 3.178723 16 H 4.585910 5.323312 4.049969 3.665285 3.910325 6 7 8 9 10 6 H 0.000000 7 C 2.134211 0.000000 8 H 3.097575 1.094413 0.000000 9 C 2.799207 1.468256 2.162657 0.000000 10 H 3.858745 2.162657 2.369713 1.094413 0.000000 11 C 3.521346 3.893308 4.646874 3.634708 4.296085 12 H 4.051160 4.737158 5.584522 4.328601 5.021363 13 H 3.864893 3.673648 4.322976 3.131282 3.568755 14 C 3.071355 3.634481 4.295227 3.893683 4.647926 15 H 3.052129 3.131039 3.567811 3.674176 4.324280 16 H 3.281969 4.328525 5.020781 4.737480 5.585454 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082387 1.805179 0.000000 14 C 1.327446 2.125773 2.123867 0.000000 15 H 2.123867 3.099623 2.515545 1.082386 0.000000 16 H 2.125773 2.523904 3.099624 1.081002 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0528206 2.1429864 1.5926254 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0100946565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717706490020E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085966 0.000000205 -0.000085341 2 1 0.000008232 -0.000000017 -0.000006316 3 1 -0.000007546 -0.000000130 -0.000018160 4 6 0.000086866 0.000000007 -0.000084677 5 1 0.000008126 0.000000036 -0.000006409 6 1 -0.000007109 0.000000119 -0.000017807 7 6 0.000275265 0.000000494 0.000054241 8 1 0.000037691 0.000000003 0.000015379 9 6 0.000276708 0.000000069 0.000055431 10 1 0.000038166 0.000000074 0.000015771 11 6 -0.000343237 -0.000001117 0.000033565 12 1 -0.000092338 0.000000592 -0.000065784 13 1 0.000034298 0.000001101 0.000071037 14 6 -0.000343101 0.000000381 0.000033754 15 1 0.000034325 -0.000001054 0.000071070 16 1 -0.000092314 -0.000000764 -0.000065753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343237 RMS 0.000098745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006870215 Magnitude of analytic gradient = 0.0006841238 Magnitude of difference = 0.0000079445 Angle between gradients (degrees)= 0.6182 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.822095725 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.66541 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819764 -1.504464 0.641769 2 1 0 0.848269 -2.583727 0.611262 3 1 0 0.209787 -1.117069 1.446271 4 6 0 0.816911 1.506097 0.641918 5 1 0 0.842690 2.585417 0.611008 6 1 0 0.208782 1.117465 1.447217 7 6 0 1.469875 0.735610 -0.231854 8 1 0 2.067762 1.186935 -1.029782 9 6 0 1.471724 -0.732653 -0.231586 10 1 0 2.071564 -1.182761 -1.028739 11 6 0 -2.184374 -0.665906 -0.425322 12 1 0 -2.858763 -1.265048 0.171973 13 1 0 -1.501740 -1.258941 -1.022014 14 6 0 -2.185800 0.661524 -0.425016 15 1 0 -1.504440 1.256301 -1.021430 16 1 0 -2.861474 1.258939 0.172557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080070 0.000000 3 H 1.081374 1.804435 0.000000 4 C 3.010563 4.090060 2.810086 0.000000 5 H 4.090061 5.169147 3.847939 1.080070 0.000000 6 H 2.810082 3.847933 2.234534 1.081370 1.804430 7 C 2.490742 3.480695 2.799347 1.335474 2.127338 8 H 3.405174 4.289298 3.858930 2.112126 2.479667 9 C 1.335475 2.127337 2.134353 2.490741 3.480695 10 H 2.112130 2.479668 3.097773 3.405174 4.289297 11 C 3.296468 3.734898 3.072200 3.855426 4.561600 12 H 3.716125 3.959037 3.325918 4.627167 5.359066 13 H 2.866676 3.153600 3.006972 3.973694 4.789802 14 C 3.855249 4.561919 3.521923 3.296654 3.734497 15 H 3.973660 4.790275 3.828969 2.866670 3.152844 16 H 4.626885 5.359174 4.086613 3.716437 3.958866 6 7 8 9 10 6 H 0.000000 7 C 2.134350 0.000000 8 H 3.097766 1.094465 0.000000 9 C 2.799346 1.468264 2.162683 0.000000 10 H 3.858931 2.162684 2.369700 1.094467 0.000000 11 C 3.523351 3.918572 4.677505 3.661835 4.329463 12 H 4.088086 4.785688 5.632680 4.381714 5.075096 13 H 3.830181 3.665116 4.327091 3.121417 3.574122 14 C 3.073623 3.661524 4.328347 3.919008 4.678784 15 H 3.008092 3.121073 3.572885 3.665698 4.328612 16 H 3.327348 4.381553 5.074266 4.786061 5.633815 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083384 1.807527 0.000000 14 C 1.327431 2.126254 2.124272 0.000000 15 H 2.124272 3.100903 2.515243 1.083384 0.000000 16 H 2.126253 2.523988 3.100902 1.081912 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650918 2.1183510 1.5771228 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8714040893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717016290655E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 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 0.000098695 0.000028721 -0.000103394 2 1 0.000007755 0.000001820 -0.000005971 3 1 0.000008018 -0.000003970 -0.000035081 4 6 0.000099505 -0.000027600 -0.000102156 5 1 0.000007698 -0.000001711 -0.000006183 6 1 0.000007770 0.000003674 -0.000033667 7 6 0.000243387 0.000024232 0.000072563 8 1 0.000022081 -0.000004460 0.000032264 9 6 0.000244781 -0.000024787 0.000074639 10 1 0.000021922 0.000004911 0.000033707 11 6 -0.000326363 -0.000305880 0.000037018 12 1 0.000252686 0.000209287 -0.000366336 13 1 -0.000307316 0.000202648 0.000365709 14 6 -0.000326652 0.000305186 0.000037297 15 1 -0.000306995 -0.000203693 0.000365845 16 1 0.000253028 -0.000208378 -0.000366254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366336 RMS 0.000182825 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 = 0.000000953 at pt 26 Maximum DWI gradient std dev = 0.553012465 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819722 -1.504463 0.641880 2 1 0 0.848189 -2.583727 0.611348 3 1 0 0.210256 -1.117068 1.446719 4 6 0 0.816867 1.506096 0.642029 5 1 0 0.842613 2.585417 0.611096 6 1 0 0.209237 1.117466 1.447657 7 6 0 1.469338 0.735610 -0.232061 8 1 0 2.066760 1.186937 -1.030287 9 6 0 1.471184 -0.732654 -0.231795 10 1 0 2.070548 -1.182765 -1.029251 11 6 0 -2.183829 -0.665906 -0.425237 12 1 0 -2.859123 -1.265034 0.169406 13 1 0 -1.500313 -1.258920 -1.019322 14 6 0 -2.185256 0.661525 -0.424931 15 1 0 -1.503013 1.256281 -1.018738 16 1 0 -2.861835 1.258926 0.169989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080071 0.000000 3 H 1.081337 1.804409 0.000000 4 C 3.010560 4.090058 2.810070 0.000000 5 H 4.090060 5.169148 3.847927 1.080071 0.000000 6 H 2.810068 3.847922 2.234535 1.081334 1.804406 7 C 2.490723 3.480685 2.799287 1.335440 2.127319 8 H 3.405126 4.289264 3.858835 2.112045 2.479601 9 C 1.335440 2.127319 2.134273 2.490723 3.480684 10 H 2.112045 2.479601 3.097649 3.405123 4.289261 11 C 3.295942 3.734391 3.072362 3.854974 4.561189 12 H 3.716781 3.959600 3.327839 4.627681 5.359470 13 H 2.863991 3.151136 3.004584 3.971740 4.788162 14 C 3.854800 4.561505 3.522065 3.296125 3.733993 15 H 3.971707 4.788632 3.827082 2.863982 3.150385 16 H 4.627403 5.359576 4.088169 3.717090 3.959431 6 7 8 9 10 6 H 0.000000 7 C 2.134273 0.000000 8 H 3.097648 1.094428 0.000000 9 C 2.799288 1.468265 2.162667 0.000000 10 H 3.858836 2.162666 2.369704 1.094428 0.000000 11 C 3.523480 3.917549 4.676176 3.660737 4.328013 12 H 4.089629 4.785324 5.631674 4.381318 5.073973 13 H 3.828284 3.662889 4.325083 3.118805 3.571686 14 C 3.073770 3.660429 4.326910 3.917983 4.677443 15 H 3.005690 3.118466 3.570465 3.663467 4.326591 16 H 3.329254 4.381160 5.073155 4.785695 5.632799 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082496 1.805402 0.000000 14 C 1.327432 2.125785 2.123808 0.000000 15 H 2.123807 3.099637 2.515203 1.082496 0.000000 16 H 2.125785 2.523961 3.099638 1.081007 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652223 2.1193592 1.5776639 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8854318971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000018 0.000000 0.000006 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716996579669E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086956 0.000000075 -0.000078622 2 1 0.000008181 -0.000000028 -0.000005876 3 1 -0.000006063 -0.000000166 -0.000016767 4 6 0.000088029 0.000000153 -0.000077836 5 1 0.000008049 0.000000049 -0.000005997 6 1 -0.000005531 0.000000160 -0.000016331 7 6 0.000260121 0.000000505 0.000051655 8 1 0.000035031 -0.000000002 0.000014342 9 6 0.000261895 0.000000021 0.000053146 10 1 0.000035613 0.000000073 0.000014831 11 6 -0.000330370 -0.000001358 0.000029155 12 1 -0.000084080 0.000000787 -0.000065673 13 1 0.000028157 0.000001215 0.000070028 14 6 -0.000330145 0.000000641 0.000029482 15 1 0.000028200 -0.000001183 0.000070085 16 1 -0.000084042 -0.000000942 -0.000065621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330370 RMS 0.000094324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006568213 Magnitude of analytic gradient = 0.0006534946 Magnitude of difference = 0.0000090705 Angle between gradients (degrees)= 0.7380 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 96 Maximum DWI gradient std dev = 0.855993489 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 9.92654 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823814 -1.504466 0.638406 2 1 0 0.852776 -2.583746 0.608268 3 1 0 0.206936 -1.117142 1.437707 4 6 0 0.821016 1.506110 0.638595 5 1 0 0.847116 2.585448 0.607939 6 1 0 0.206257 1.117538 1.438915 7 6 0 1.481394 0.735627 -0.229574 8 1 0 2.086053 1.186950 -1.022400 9 6 0 1.483335 -0.732646 -0.229228 10 1 0 2.090213 -1.182741 -1.021061 11 6 0 -2.199211 -0.665915 -0.424154 12 1 0 -2.902083 -1.265112 0.139240 13 1 0 -1.488320 -1.258774 -0.987206 14 6 0 -2.200624 0.661501 -0.423829 15 1 0 -1.490993 1.256149 -0.986583 16 1 0 -2.904769 1.258922 0.139861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080088 0.000000 3 H 1.081407 1.804441 0.000000 4 C 3.010578 4.090092 2.810183 0.000000 5 H 4.090094 5.169197 3.848054 1.080088 0.000000 6 H 2.810178 3.848047 2.234681 1.081401 1.804434 7 C 2.490747 3.480714 2.799433 1.335463 2.127340 8 H 3.405179 4.289312 3.859022 2.112128 2.479671 9 C 1.335464 2.127339 2.134410 2.490746 3.480715 10 H 2.112133 2.479673 3.097834 3.405178 4.289310 11 C 3.312233 3.749479 3.075659 3.868967 4.573476 12 H 3.766798 4.007212 3.372523 4.668029 5.394718 13 H 2.837067 3.127590 2.962121 3.952322 4.772504 14 C 3.868719 4.573850 3.524944 3.312464 3.748978 15 H 3.952204 4.773007 3.793765 2.837088 3.126706 16 H 4.667676 5.394872 4.124657 3.767136 4.006920 6 7 8 9 10 6 H 0.000000 7 C 2.134405 0.000000 8 H 3.097826 1.094476 0.000000 9 C 2.799431 1.468275 2.162693 0.000000 10 H 3.859022 2.162694 2.369694 1.094479 0.000000 11 C 3.526756 3.943226 4.706856 3.688305 4.361486 12 H 4.126494 4.832582 5.678337 4.432965 5.126022 13 H 3.795329 3.656617 4.331160 3.111603 3.579501 14 C 3.077477 3.687884 4.360044 3.943738 4.708418 15 H 2.963598 3.111123 3.577894 3.657255 4.332944 16 H 3.374317 4.432690 5.124874 4.833014 5.679727 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.083455 1.807663 0.000000 14 C 1.327417 2.126248 2.124200 0.000000 15 H 2.124201 3.100873 2.514925 1.083456 0.000000 16 H 2.126246 2.524036 3.100871 1.081886 1.807663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773095 2.0943901 1.5619987 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7428235028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716346223217E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 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 0.000102114 0.000026216 -0.000091325 2 1 0.000008015 0.000001646 -0.000005274 3 1 0.000008827 -0.000003521 -0.000031100 4 6 0.000103050 -0.000024859 -0.000089832 5 1 0.000007943 -0.000001518 -0.000005542 6 1 0.000008510 0.000003159 -0.000029369 7 6 0.000228136 0.000021865 0.000067395 8 1 0.000020233 -0.000003923 0.000028886 9 6 0.000229834 -0.000022705 0.000069989 10 1 0.000020024 0.000004467 0.000030673 11 6 -0.000316555 -0.000295123 0.000029705 12 1 0.000264201 0.000202378 -0.000337265 13 1 -0.000316199 0.000194867 0.000334883 14 6 -0.000316565 0.000294441 0.000030090 15 1 -0.000316002 -0.000196080 0.000335155 16 1 0.000264433 -0.000201308 -0.000337068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337265 RMS 0.000175843 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579927412 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823765 -1.504466 0.638516 2 1 0 0.852687 -2.583747 0.608347 3 1 0 0.207398 -1.117144 1.438166 4 6 0 0.820964 1.506110 0.638703 5 1 0 0.847032 2.585449 0.608021 6 1 0 0.206701 1.117541 1.439363 7 6 0 1.480854 0.735627 -0.229790 8 1 0 2.085054 1.186951 -1.022921 9 6 0 1.482791 -0.732648 -0.229447 10 1 0 2.089195 -1.182744 -1.021593 11 6 0 -2.198656 -0.665915 -0.424057 12 1 0 -2.902402 -1.265097 0.136576 13 1 0 -1.486916 -1.258758 -0.984404 14 6 0 -2.200069 0.661502 -0.423732 15 1 0 -1.489589 1.256134 -0.983780 16 1 0 -2.905089 1.258909 0.137196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080090 0.000000 3 H 1.081373 1.804417 0.000000 4 C 3.010578 4.090093 2.810172 0.000000 5 H 4.090095 5.169199 3.848047 1.080090 0.000000 6 H 2.810168 3.848041 2.234685 1.081370 1.804413 7 C 2.490730 3.480705 2.799380 1.335432 2.127322 8 H 3.405136 4.289280 3.858937 2.112056 2.479611 9 C 1.335432 2.127322 2.134338 2.490730 3.480705 10 H 2.112056 2.479610 3.097722 3.405132 4.289276 11 C 3.311685 3.748951 3.075805 3.868495 4.573048 12 H 3.767435 4.007755 3.374445 4.668531 5.395111 13 H 2.834341 3.125091 2.959662 3.950353 4.770855 14 C 3.868251 4.573418 3.525073 3.311914 3.748454 15 H 3.950236 4.771353 3.791837 2.834359 3.124212 16 H 4.668181 5.395264 4.126224 3.767770 4.007467 6 7 8 9 10 6 H 0.000000 7 C 2.134337 0.000000 8 H 3.097720 1.094444 0.000000 9 C 2.799380 1.468276 2.162679 0.000000 10 H 3.858937 2.162678 2.369699 1.094444 0.000000 11 C 3.526867 3.942189 4.705520 3.687190 4.360025 12 H 4.128044 4.832190 5.677296 4.432538 5.124859 13 H 3.793387 3.654405 4.329197 3.109005 3.577112 14 C 3.077603 3.686775 4.358601 3.942696 4.707065 15 H 2.961120 3.108530 3.575526 3.655039 4.330963 16 H 3.376220 4.432268 5.123727 4.832620 5.678673 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082601 1.805612 0.000000 14 C 1.327418 2.125794 2.123756 0.000000 15 H 2.123755 3.099652 2.514894 1.082600 0.000000 16 H 2.125794 2.524008 3.099653 1.081013 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774298 2.0953985 1.5625428 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7567417093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000018 0.000000 0.000006 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716328031227E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091861 0.000000020 -0.000067843 2 1 0.000008457 -0.000000031 -0.000005098 3 1 -0.000003909 -0.000000179 -0.000014706 4 6 0.000093149 0.000000240 -0.000066917 5 1 0.000008292 0.000000055 -0.000005255 6 1 -0.000003259 0.000000182 -0.000014170 7 6 0.000243648 0.000000489 0.000048462 8 1 0.000031870 -0.000000002 0.000012890 9 6 0.000245834 -0.000000001 0.000050331 10 1 0.000032585 0.000000064 0.000013499 11 6 -0.000320266 -0.000001534 0.000021140 12 1 -0.000074645 0.000000925 -0.000062810 13 1 0.000020404 0.000001244 0.000065713 14 6 -0.000319907 0.000000820 0.000021681 15 1 0.000020470 -0.000001231 0.000065807 16 1 -0.000074585 -0.000001060 -0.000062724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320266 RMS 0.000089939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006263832 Magnitude of analytic gradient = 0.0006231158 Magnitude of difference = 0.0000093173 Angle between gradients (degrees)= 0.8002 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001176 at pt 96 Maximum DWI gradient std dev = 0.872817999 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.18759 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828470 -1.504468 0.635384 2 1 0 0.857846 -2.583764 0.605572 3 1 0 0.205259 -1.117223 1.429832 4 6 0 0.825743 1.506126 0.635623 5 1 0 0.852076 2.585482 0.605138 6 1 0 0.205012 1.117624 1.431388 7 6 0 1.492936 0.735644 -0.227302 8 1 0 2.103750 1.186966 -1.015412 9 6 0 1.494999 -0.732641 -0.226852 10 1 0 2.108387 -1.182724 -1.013675 11 6 0 -2.214699 -0.665926 -0.423339 12 1 0 -2.943363 -1.265166 0.106108 13 1 0 -1.478263 -1.258636 -0.952766 14 6 0 -2.216090 0.661477 -0.422979 15 1 0 -1.480890 1.256017 -0.952074 16 1 0 -2.946007 1.258899 0.106793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080107 0.000000 3 H 1.081433 1.804444 0.000000 4 C 3.010596 4.090127 2.810290 0.000000 5 H 4.090130 5.169249 3.848183 1.080107 0.000000 6 H 2.810283 3.848174 2.234848 1.081426 1.804435 7 C 2.490752 3.480732 2.799521 1.335450 2.127335 8 H 3.405185 4.289321 3.859115 2.112127 2.479661 9 C 1.335451 2.127335 2.134463 2.490751 3.480732 10 H 2.112132 2.479663 3.097888 3.405183 4.289318 11 C 3.329402 3.765274 3.081250 3.883748 4.586341 12 H 3.816297 4.054301 3.418764 4.708143 5.429722 13 H 2.811347 3.105123 2.920790 3.933870 4.757604 14 C 3.883400 4.586784 3.529817 3.329687 3.764633 15 H 3.933630 4.758136 3.761494 2.811386 3.104048 16 H 4.707683 5.429930 4.162555 3.816658 4.053838 6 7 8 9 10 6 H 0.000000 7 C 2.134457 0.000000 8 H 3.097877 1.094487 0.000000 9 C 2.799519 1.468287 2.162705 0.000000 10 H 3.859115 2.162707 2.369695 1.094491 0.000000 11 C 3.532147 3.968549 4.736323 3.715496 4.393705 12 H 4.164892 4.878028 5.722247 4.482578 5.175025 13 H 3.763539 3.651230 4.337709 3.105465 3.587970 14 C 3.083583 3.714924 4.391825 3.969157 4.738258 15 H 2.922723 3.104790 3.585864 3.651933 4.339834 16 H 3.421028 4.482145 5.173448 4.878533 5.723973 11 12 13 14 15 11 C 0.000000 12 H 1.081829 0.000000 13 H 1.083483 1.807699 0.000000 14 C 1.327404 2.126220 2.124122 0.000000 15 H 2.124124 3.100797 2.514655 1.083484 0.000000 16 H 2.126218 2.524066 3.100794 1.081828 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889567 2.0696686 1.5465276 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6058693462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715724308961E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 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 0.000106177 0.000022760 -0.000075870 2 1 0.000008386 0.000001435 -0.000004345 3 1 0.000009419 -0.000002968 -0.000026274 4 6 0.000107286 -0.000021109 -0.000074067 5 1 0.000008293 -0.000001287 -0.000004684 6 1 0.000009037 0.000002530 -0.000024155 7 6 0.000211683 0.000018531 0.000060587 8 1 0.000018509 -0.000003221 0.000024546 9 6 0.000213784 -0.000019706 0.000063840 10 1 0.000018256 0.000003875 0.000026756 11 6 -0.000306372 -0.000273138 0.000019907 12 1 0.000260387 0.000187604 -0.000297187 13 1 -0.000309659 0.000179690 0.000293431 14 6 -0.000305951 0.000272454 0.000020450 15 1 -0.000309666 -0.000181118 0.000293889 16 1 0.000260431 -0.000186332 -0.000296824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309666 RMS 0.000163686 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 = 0.000000780 at pt 120 Maximum DWI gradient std dev = 0.587783019 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828411 -1.504469 0.635480 2 1 0 0.857747 -2.583767 0.605634 3 1 0 0.205679 -1.117227 1.430265 4 6 0 0.825681 1.506127 0.635716 5 1 0 0.851983 2.585484 0.605204 6 1 0 0.205410 1.117629 1.431808 7 6 0 1.492424 0.735644 -0.227514 8 1 0 2.102815 1.186966 -1.015915 9 6 0 1.494481 -0.732642 -0.227068 10 1 0 2.107427 -1.182727 -1.014193 11 6 0 -2.214158 -0.665926 -0.423230 12 1 0 -2.943661 -1.265151 0.103419 13 1 0 -1.476913 -1.258626 -0.949918 14 6 0 -2.215550 0.661478 -0.422871 15 1 0 -1.479539 1.256006 -0.949226 16 1 0 -2.946305 1.258887 0.104103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 H 1.081405 1.804424 0.000000 4 C 3.010598 4.090130 2.810284 0.000000 5 H 4.090134 5.169254 3.848182 1.080109 0.000000 6 H 2.810279 3.848173 2.234857 1.081401 1.804419 7 C 2.490739 3.480724 2.799478 1.335424 2.127320 8 H 3.405148 4.289294 3.859045 2.112065 2.479608 9 C 1.335424 2.127319 2.134402 2.490738 3.480724 10 H 2.112065 2.479608 3.097791 3.405144 4.289289 11 C 3.328851 3.764742 3.081352 3.883272 4.585910 12 H 3.816921 4.054833 3.420635 4.708636 5.430109 13 H 2.808637 3.102640 2.918284 3.931925 4.755980 14 C 3.882928 4.586348 3.529908 3.329132 3.764106 15 H 3.931685 4.756506 3.759544 2.808672 3.101574 16 H 4.708183 5.430316 4.164088 3.817279 4.054375 6 7 8 9 10 6 H 0.000000 7 C 2.134401 0.000000 8 H 3.097789 1.094460 0.000000 9 C 2.799478 1.468288 2.162694 0.000000 10 H 3.859044 2.162693 2.369698 1.094461 0.000000 11 C 3.532215 3.967551 4.735055 3.714423 4.392314 12 H 4.166402 4.877658 5.721250 4.482175 5.173909 13 H 3.761571 3.649102 4.335865 3.102959 3.585719 14 C 3.083659 3.713857 4.390457 3.968153 4.736970 15 H 2.920192 3.102291 3.583640 3.649798 4.337968 16 H 3.422874 4.481749 5.172352 4.878160 5.722960 11 12 13 14 15 11 C 0.000000 12 H 1.081019 0.000000 13 H 1.082694 1.805799 0.000000 14 C 1.327404 2.125800 2.123714 0.000000 15 H 2.123713 3.099668 2.514633 1.082693 0.000000 16 H 2.125800 2.524040 3.099669 1.081020 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890795 2.0706320 1.5470475 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6191455139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000017 0.000000 0.000006 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715708819058E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097944 0.000000051 -0.000054666 2 1 0.000008849 -0.000000026 -0.000004101 3 1 -0.000001495 -0.000000170 -0.000012249 4 6 0.000099519 0.000000262 -0.000053570 5 1 0.000008641 0.000000053 -0.000004305 6 1 -0.000000692 0.000000183 -0.000011585 7 6 0.000225211 0.000000445 0.000044401 8 1 0.000028318 0.000000003 0.000011116 9 6 0.000227933 -0.000000001 0.000046764 10 1 0.000029205 0.000000050 0.000011879 11 6 -0.000309651 -0.000001626 0.000011364 12 1 -0.000064934 0.000000987 -0.000057807 13 1 0.000012497 0.000001194 0.000059036 14 6 -0.000309097 0.000000899 0.000012212 15 1 0.000012595 -0.000001203 0.000059181 16 1 -0.000064844 -0.000001101 -0.000057672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309651 RMS 0.000085231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005932794 Magnitude of analytic gradient = 0.0005904955 Magnitude of difference = 0.0000087683 Angle between gradients (degrees)= 0.8049 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001017 at pt 96 Maximum DWI gradient std dev = 0.868785231 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.44858 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833854 -1.504466 0.632810 2 1 0 0.863612 -2.583778 0.603295 3 1 0 0.204970 -1.117302 1.422841 4 6 0 0.831224 1.506142 0.633114 5 1 0 0.857691 2.585516 0.602710 6 1 0 0.205314 1.117718 1.424874 7 6 0 1.504480 0.735662 -0.225069 8 1 0 2.120688 1.186983 -1.008983 9 6 0 1.506711 -0.732635 -0.224474 10 1 0 2.125977 -1.182714 -1.006697 11 6 0 -2.230956 -0.665940 -0.422969 12 1 0 -2.982578 -1.265208 0.073155 13 1 0 -1.471820 -1.258534 -0.919435 14 6 0 -2.232310 0.661451 -0.422554 15 1 0 -1.474371 1.255905 -0.918630 16 1 0 -2.985152 1.258870 0.073946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080126 0.000000 3 H 1.081453 1.804444 0.000000 4 C 3.010609 4.090157 2.810395 0.000000 5 H 4.090162 5.169297 3.848313 1.080126 0.000000 6 H 2.810387 3.848301 2.235020 1.081444 1.804433 7 C 2.490757 3.480744 2.799609 1.335436 2.127325 8 H 3.405191 4.289326 3.859206 2.112122 2.479639 9 C 1.335438 2.127324 2.134513 2.490755 3.480745 10 H 2.112129 2.479641 3.097935 3.405188 4.289323 11 C 3.348262 3.782549 3.089414 3.900026 4.600405 12 H 3.864662 4.100348 3.464678 4.747528 5.464080 13 H 2.790355 3.086943 2.884064 3.918909 4.745551 14 C 3.899532 4.600936 3.536916 3.348609 3.781706 15 H 3.918484 4.746113 3.732932 2.790394 3.085588 16 H 4.746910 5.464351 4.200308 3.865041 4.099637 6 7 8 9 10 6 H 0.000000 7 C 2.134505 0.000000 8 H 3.097921 1.094497 0.000000 9 C 2.799605 1.468299 2.162720 0.000000 10 H 3.859206 2.162722 2.369704 1.094502 0.000000 11 C 3.539968 3.994639 4.765873 3.743528 4.426133 12 H 4.203348 4.922002 5.764337 4.530555 5.222089 13 H 3.735657 3.649290 4.346801 3.103414 3.599653 14 C 3.092439 3.742741 4.423650 3.995371 4.768315 15 H 2.886598 3.102456 3.596855 3.650068 4.349382 16 H 3.467564 4.529895 5.219914 4.922598 5.766520 11 12 13 14 15 11 C 0.000000 12 H 1.081756 0.000000 13 H 1.083482 1.807670 0.000000 14 C 1.327391 2.126180 2.124047 0.000000 15 H 2.124050 3.100699 2.514440 1.083484 0.000000 16 H 2.126177 2.524079 3.100693 1.081754 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997487 2.0440290 1.5306508 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4580558279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000408 0.000000 -0.000056 Rot= 1.000000 0.000001 0.000269 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715155552625E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-08 NDo= 51 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 0.000108545 0.000018775 -0.000059313 2 1 0.000008666 0.000001206 -0.000003322 3 1 0.000009614 -0.000002391 -0.000021238 4 6 0.000109928 -0.000016758 -0.000057102 5 1 0.000008542 -0.000001034 -0.000003755 6 1 0.000009181 0.000001864 -0.000018632 7 6 0.000193732 0.000014615 0.000052397 8 1 0.000016886 -0.000002435 0.000019685 9 6 0.000196399 -0.000016188 0.000056524 10 1 0.000016604 0.000003222 0.000022428 11 6 -0.000293073 -0.000245830 0.000009718 12 1 0.000246429 0.000169009 -0.000254145 13 1 -0.000292651 0.000161144 0.000249555 14 6 -0.000292044 0.000245126 0.000010495 15 1 -0.000292954 -0.000162873 0.000250259 16 1 0.000246194 -0.000167452 -0.000253555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293073 RMS 0.000148886 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 = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573361457 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833789 -1.504468 0.632886 2 1 0 0.863508 -2.583782 0.603336 3 1 0 0.205332 -1.117308 1.423227 4 6 0 0.831154 1.506144 0.633188 5 1 0 0.857594 2.585519 0.602756 6 1 0 0.205647 1.117724 1.425243 7 6 0 1.504019 0.735662 -0.225267 8 1 0 2.119858 1.186983 -1.009442 9 6 0 1.506242 -0.732636 -0.224678 10 1 0 2.125117 -1.182715 -1.007175 11 6 0 -2.230455 -0.665940 -0.422853 12 1 0 -2.982853 -1.265194 0.070515 13 1 0 -1.470567 -1.258528 -0.916620 14 6 0 -2.231810 0.661451 -0.422438 15 1 0 -1.473120 1.255897 -0.915814 16 1 0 -2.985428 1.258860 0.071306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080127 0.000000 3 H 1.081430 1.804429 0.000000 4 C 3.010613 4.090163 2.810394 0.000000 5 H 4.090167 5.169304 3.848317 1.080127 0.000000 6 H 2.810389 3.848306 2.235033 1.081425 1.804422 7 C 2.490747 3.480739 2.799575 1.335416 2.127313 8 H 3.405162 4.289305 3.859151 2.112073 2.479596 9 C 1.335415 2.127311 2.134462 2.490745 3.480739 10 H 2.112073 2.479594 3.097855 3.405157 4.289298 11 C 3.347732 3.782035 3.089466 3.899567 4.599989 12 H 3.865264 4.100862 3.466442 4.748006 5.464458 13 H 2.787744 3.084554 2.881574 3.917045 4.744000 14 C 3.899078 4.600515 3.536965 3.348074 3.781200 15 H 3.916621 4.744553 3.731007 2.787779 3.083209 16 H 4.747396 5.464728 4.201763 3.865638 4.100156 6 7 8 9 10 6 H 0.000000 7 C 2.134461 0.000000 8 H 3.097853 1.094477 0.000000 9 C 2.799574 1.468300 2.162711 0.000000 10 H 3.859150 2.162710 2.369706 1.094477 0.000000 11 C 3.539987 3.993723 4.764728 3.742543 4.424872 12 H 4.204773 4.921680 5.763431 4.530202 5.221070 13 H 3.733710 3.647318 4.345146 3.101087 3.597623 14 C 3.092459 3.741764 4.422417 3.994448 4.767145 15 H 2.884076 3.100138 3.594858 3.648086 4.347699 16 H 3.469297 4.529550 5.218920 4.922272 5.765594 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082773 1.805959 0.000000 14 C 1.327392 2.125801 2.123683 0.000000 15 H 2.123682 3.099683 2.514427 1.082772 0.000000 16 H 2.125801 2.524055 3.099685 1.081027 1.805960 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998790 2.0449080 1.5311241 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4702683173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000016 0.000000 0.000006 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715143011112E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102556 0.000000146 -0.000041116 2 1 0.000009150 -0.000000015 -0.000003036 3 1 0.000000751 -0.000000142 -0.000009733 4 6 0.000104542 0.000000239 -0.000039787 5 1 0.000008887 0.000000048 -0.000003304 6 1 0.000001768 0.000000170 -0.000008894 7 6 0.000204744 0.000000387 0.000039434 8 1 0.000024559 0.000000008 0.000009170 9 6 0.000208192 0.000000012 0.000042465 10 1 0.000025683 0.000000033 0.000010141 11 6 -0.000295884 -0.000001614 0.000001827 12 1 -0.000055810 0.000000959 -0.000051755 13 1 0.000005730 0.000001070 0.000051411 14 6 -0.000295064 0.000000857 0.000003101 15 1 0.000005872 -0.000001107 0.000051628 16 1 -0.000055676 -0.000001052 -0.000051552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295884 RMS 0.000079936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005559058 Magnitude of analytic gradient = 0.0005538143 Magnitude of difference = 0.0000076742 Angle between gradients (degrees)= 0.7625 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000830 at pt 120 Maximum DWI gradient std dev = 0.854481824 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26098 NET REACTION COORDINATE UP TO THIS POINT = 10.70956 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839978 -1.504455 0.630736 2 1 0 0.870108 -2.583783 0.601510 3 1 0 0.206098 -1.117370 1.416821 4 6 0 0.837486 1.506156 0.631130 5 1 0 0.863973 2.585547 0.600706 6 1 0 0.207278 1.117814 1.419529 7 6 0 1.515951 0.735679 -0.222922 8 1 0 2.136686 1.187002 -1.003268 9 6 0 1.518418 -0.732630 -0.222120 10 1 0 2.142900 -1.182710 -1.000198 11 6 0 -2.247947 -0.665958 -0.423077 12 1 0 -3.019859 -1.265240 0.040667 13 1 0 -1.468773 -1.258467 -0.887543 14 6 0 -2.249242 0.661422 -0.422570 15 1 0 -1.471207 1.255808 -0.886554 16 1 0 -3.022320 1.258836 0.041633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080144 0.000000 3 H 1.081466 1.804442 0.000000 4 C 3.010613 4.090177 2.810490 0.000000 5 H 4.090183 5.169334 3.848434 1.080144 0.000000 6 H 2.810480 3.848418 2.235186 1.081455 1.804428 7 C 2.490758 3.480752 2.799690 1.335423 2.127310 8 H 3.405196 4.289330 3.859292 2.112117 2.479609 9 C 1.335425 2.127308 2.134558 2.490756 3.480752 10 H 2.112125 2.479611 3.097976 3.405193 4.289325 11 C 3.368810 3.801329 3.100215 3.917822 4.615676 12 H 3.912001 4.145473 3.510337 4.786271 5.497850 13 H 2.774169 3.073127 2.852227 3.907472 4.736353 14 C 3.917111 4.616323 3.546287 3.369235 3.800192 15 H 3.906763 4.736935 3.708216 2.774184 3.071354 16 H 4.785412 5.498199 4.237946 3.912387 4.144394 6 7 8 9 10 6 H 0.000000 7 C 2.134548 0.000000 8 H 3.097959 1.094507 0.000000 9 C 2.799686 1.468311 2.162737 0.000000 10 H 3.859291 2.162740 2.369722 1.094512 0.000000 11 C 3.550376 4.021390 4.795320 3.772312 4.458659 12 H 4.242007 4.964547 5.804589 4.576974 5.267285 13 H 3.711933 3.650605 4.358102 3.105255 3.614224 14 C 3.104209 3.771213 4.455312 4.022291 4.798477 15 H 2.855587 3.103877 3.610436 3.651468 4.361313 16 H 3.514085 4.575979 5.264250 4.965260 5.807414 11 12 13 14 15 11 C 0.000000 12 H 1.081687 0.000000 13 H 1.083470 1.807619 0.000000 14 C 1.327381 2.126139 2.123983 0.000000 15 H 2.123987 3.100604 2.514276 1.083473 0.000000 16 H 2.126133 2.524077 3.100595 1.081683 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095266 2.0175917 1.5144419 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2993910585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 0.000001 0.000243 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714641172975E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 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 0.000107842 0.000014842 -0.000043800 2 1 0.000008725 0.000000986 -0.000002327 3 1 0.000009418 -0.000001876 -0.000016621 4 6 0.000109662 -0.000012343 -0.000041013 5 1 0.000008553 -0.000000783 -0.000002887 6 1 0.000008965 0.000001239 -0.000013365 7 6 0.000174338 0.000010630 0.000043395 8 1 0.000015266 -0.000001660 0.000014809 9 6 0.000177835 -0.000012701 0.000048740 10 1 0.000014991 0.000002614 0.000018265 11 6 -0.000275397 -0.000219204 0.000000909 12 1 0.000229297 0.000150812 -0.000214812 13 1 -0.000271960 0.000143181 0.000209785 14 6 -0.000273511 0.000218451 0.000002028 15 1 -0.000272685 -0.000145369 0.000210812 16 1 0.000228659 -0.000148820 -0.000213917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275397 RMS 0.000134046 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 = 0.000000513 at pt 128 Maximum DWI gradient std dev = 0.543454465 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839910 -1.504458 0.630795 2 1 0 0.870003 -2.583788 0.601533 3 1 0 0.206403 -1.117378 1.417158 4 6 0 0.837411 1.506160 0.631185 5 1 0 0.863877 2.585551 0.600735 6 1 0 0.207547 1.117822 1.419843 7 6 0 1.515546 0.735679 -0.223102 8 1 0 2.135971 1.187001 -1.003675 9 6 0 1.518004 -0.732630 -0.222306 10 1 0 2.142146 -1.182711 -1.000629 11 6 0 -2.247494 -0.665958 -0.422960 12 1 0 -3.020101 -1.265226 0.038122 13 1 0 -1.467648 -1.258466 -0.884817 14 6 0 -2.248789 0.661423 -0.422453 15 1 0 -1.470082 1.255802 -0.883827 16 1 0 -3.022563 1.258829 0.039087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080145 0.000000 3 H 1.081448 1.804430 0.000000 4 C 3.010619 4.090184 2.810494 0.000000 5 H 4.090190 5.169342 3.848442 1.080145 0.000000 6 H 2.810487 3.848428 2.235202 1.081442 1.804421 7 C 2.490751 3.480748 2.799666 1.335408 2.127300 8 H 3.405176 4.289314 3.859253 2.112081 2.479576 9 C 1.335407 2.127298 2.134519 2.490750 3.480748 10 H 2.112081 2.479574 3.097913 3.405169 4.289305 11 C 3.368315 3.800848 3.100230 3.917392 4.615289 12 H 3.912567 4.145956 3.511969 4.786721 5.498209 13 H 2.771718 3.070884 2.849814 3.905729 4.734907 14 C 3.916687 4.615929 3.546303 3.368734 3.799720 15 H 3.905020 4.735477 3.706362 2.771727 3.069124 16 H 4.785872 5.498556 4.239299 3.912947 4.144883 6 7 8 9 10 6 H 0.000000 7 C 2.134517 0.000000 8 H 3.097910 1.094492 0.000000 9 C 2.799665 1.468312 2.162731 0.000000 10 H 3.859250 2.162729 2.369722 1.094492 0.000000 11 C 3.550356 4.020572 4.794315 3.771430 4.457542 12 H 4.243322 4.964267 5.803777 4.576666 5.266365 13 H 3.710052 3.648826 4.356662 3.103151 3.612446 14 C 3.104182 3.770341 4.454231 4.021464 4.797440 15 H 2.853135 3.101784 3.608700 3.649676 4.359838 16 H 3.515677 4.575681 5.263362 4.964976 5.806578 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082838 1.806093 0.000000 14 C 1.327381 2.125800 2.123661 0.000000 15 H 2.123659 3.099698 2.514269 1.082838 0.000000 16 H 2.125800 2.524056 3.099699 1.081036 1.806094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096603 2.0183726 1.5148614 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3103965528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000014 0.000000 0.000005 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714631129280E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103988 0.000000270 -0.000028849 2 1 0.000009230 -0.000000001 -0.000002036 3 1 0.000002526 -0.000000106 -0.000007442 4 6 0.000106599 0.000000216 -0.000027166 5 1 0.000008889 0.000000041 -0.000002393 6 1 0.000003854 0.000000154 -0.000006353 7 6 0.000182671 0.000000330 0.000033719 8 1 0.000020772 0.000000010 0.000007194 9 6 0.000187165 0.000000027 0.000037705 10 1 0.000022237 0.000000017 0.000008462 11 6 -0.000277768 -0.000001552 -0.000006041 12 1 -0.000047715 0.000000881 -0.000045750 13 1 0.000000723 0.000000918 0.000044134 14 6 -0.000276574 0.000000732 -0.000004181 15 1 0.000000926 -0.000000987 0.000044448 16 1 -0.000047522 -0.000000951 -0.000045450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277768 RMS 0.000073933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005136861 Magnitude of analytic gradient = 0.0005122237 Magnitude of difference = 0.0000064940 Angle between gradients (degrees)= 0.7067 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847813025 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.97058 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846766 -1.504434 0.629162 2 1 0 0.877298 -2.583776 0.600252 3 1 0 0.208511 -1.117422 1.411746 4 6 0 0.844480 1.506171 0.629685 5 1 0 0.870851 2.585578 0.599118 6 1 0 0.210934 1.117915 1.415453 7 6 0 1.527236 0.735697 -0.220922 8 1 0 2.151552 1.187018 -0.998419 9 6 0 1.530054 -0.732624 -0.219809 10 1 0 2.159133 -1.182715 -0.994184 11 6 0 -2.265535 -0.665982 -0.423644 12 1 0 -3.055456 -1.265261 0.008582 13 1 0 -1.468608 -1.258437 -0.856994 14 6 0 -2.266733 0.661389 -0.422988 15 1 0 -1.470850 1.255715 -0.855709 16 1 0 -3.057734 1.258804 0.009830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080161 0.000000 3 H 1.081473 1.804437 0.000000 4 C 3.010606 4.090185 2.810573 0.000000 5 H 4.090193 5.169359 3.848542 1.080162 0.000000 6 H 2.810561 3.848521 2.235342 1.081459 1.804419 7 C 2.490756 3.480754 2.799766 1.335410 2.127291 8 H 3.405202 4.289332 3.859372 2.112113 2.479574 9 C 1.335412 2.127289 2.134600 2.490754 3.480755 10 H 2.112123 2.479577 3.098014 3.405198 4.289326 11 C 3.390843 3.821478 3.113416 3.936997 4.632019 12 H 3.958492 4.189882 3.555870 4.824532 5.531147 13 H 2.762269 3.063228 2.824854 3.899186 4.729670 14 C 3.935947 4.632823 3.557703 3.391374 3.819899 15 H 3.898027 4.730256 3.686922 2.762224 3.060820 16 H 4.823295 5.531591 4.275533 3.958874 4.188241 6 7 8 9 10 6 H 0.000000 7 C 2.134588 0.000000 8 H 3.097992 1.094515 0.000000 9 C 2.799760 1.468324 2.162757 0.000000 10 H 3.859369 2.162760 2.369749 1.094522 0.000000 11 C 3.563350 4.048569 4.824379 3.801642 4.491126 12 H 4.281135 5.005754 5.843001 4.621987 5.310772 13 H 3.692144 3.654618 4.371020 3.110379 3.631124 14 C 3.118832 3.800072 4.486496 4.049709 4.828589 15 H 2.829411 3.108359 3.625864 3.655583 4.375145 16 H 3.560873 4.620480 5.306448 5.006627 5.846774 11 12 13 14 15 11 C 0.000000 12 H 1.081633 0.000000 13 H 1.083461 1.807583 0.000000 14 C 1.327372 2.126104 2.123934 0.000000 15 H 2.123941 3.100532 2.514153 1.083467 0.000000 16 H 2.126096 2.524067 3.100518 1.081628 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182501 1.9906435 1.4980501 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1316651083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000001 0.000219 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180124635E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 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 0.000103798 0.000011394 -0.000030615 2 1 0.000008528 0.000000797 -0.000001428 3 1 0.000008932 -0.000001476 -0.000012806 4 6 0.000106337 -0.000008231 -0.000026959 5 1 0.000008284 -0.000000556 -0.000002168 6 1 0.000008516 0.000000702 -0.000008647 7 6 0.000153828 0.000006930 0.000034082 8 1 0.000013567 -0.000000961 0.000010242 9 6 0.000158614 -0.000009647 0.000041213 10 1 0.000013361 0.000002136 0.000014691 11 6 -0.000253707 -0.000197841 -0.000005676 12 1 0.000215476 0.000136309 -0.000182984 13 1 -0.000253923 0.000128699 0.000177642 14 6 -0.000250564 0.000196989 -0.000004053 15 1 -0.000255279 -0.000131634 0.000179126 16 1 0.000214232 -0.000133610 -0.000181662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255279 RMS 0.000121154 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579813434 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846698 -1.504438 0.629209 2 1 0 0.877193 -2.583782 0.600263 3 1 0 0.208776 -1.117432 1.412048 4 6 0 0.844403 1.506175 0.629728 5 1 0 0.870757 2.585583 0.599136 6 1 0 0.211149 1.117925 1.415723 7 6 0 1.526878 0.735696 -0.221085 8 1 0 2.150932 1.187018 -0.998781 9 6 0 1.529683 -0.732624 -0.219982 10 1 0 2.158461 -1.182715 -0.994580 11 6 0 -2.265122 -0.665982 -0.423530 12 1 0 -3.055652 -1.265247 0.006128 13 1 0 -1.467607 -1.258440 -0.854361 14 6 0 -2.266321 0.661390 -0.422873 15 1 0 -1.469851 1.255709 -0.853074 16 1 0 -3.057931 1.258800 0.007377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080162 0.000000 3 H 1.081459 1.804428 0.000000 4 C 3.010614 4.090194 2.810580 0.000000 5 H 4.090202 5.169369 3.848553 1.080163 0.000000 6 H 2.810572 3.848535 2.235361 1.081451 1.804416 7 C 2.490752 3.480752 2.799750 1.335400 2.127284 8 H 3.405189 4.289321 3.859346 2.112089 2.479550 9 C 1.335399 2.127281 2.134570 2.490750 3.480752 10 H 2.112089 2.479547 3.097965 3.405180 4.289310 11 C 3.390382 3.821027 3.113410 3.936593 4.631659 12 H 3.959012 4.190322 3.557379 4.824944 5.531477 13 H 2.759982 3.061135 2.822543 3.897564 4.728331 14 C 3.935553 4.632453 3.557702 3.390905 3.819461 15 H 3.896405 4.728900 3.685154 2.759929 3.058746 16 H 4.823721 5.531921 4.276792 3.959384 4.188690 6 7 8 9 10 6 H 0.000000 7 C 2.134568 0.000000 8 H 3.097960 1.094507 0.000000 9 C 2.799749 1.468324 2.162754 0.000000 10 H 3.859342 2.162751 2.369748 1.094507 0.000000 11 C 3.563298 4.047833 4.823490 3.800844 4.490122 12 H 4.282342 5.005495 5.842256 4.621699 5.309915 13 H 3.690340 3.653020 4.369776 3.108482 3.629567 14 C 3.118769 3.799289 4.485541 4.048961 4.827656 15 H 2.827045 3.106478 3.624365 3.653967 4.373852 16 H 3.562326 4.620206 5.305635 5.006362 5.845995 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806204 0.000000 14 C 1.327372 2.125797 2.123646 0.000000 15 H 2.123644 3.099712 2.514150 1.082891 0.000000 16 H 2.125797 2.524049 3.099713 1.081046 1.806207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183798 1.9913411 1.4984248 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1416305611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000012 0.000000 0.000005 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714171837379E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101810 0.000000398 -0.000018677 2 1 0.000009062 0.000000015 -0.000001159 3 1 0.000003702 -0.000000070 -0.000005537 4 6 0.000105393 0.000000236 -0.000016435 5 1 0.000008608 0.000000039 -0.000001649 6 1 0.000005502 0.000000145 -0.000004068 7 6 0.000159629 0.000000279 0.000027468 8 1 0.000017060 0.000000008 0.000005262 9 6 0.000165684 0.000000043 0.000032877 10 1 0.000019040 0.000000003 0.000006978 11 6 -0.000255650 -0.000001521 -0.000011773 12 1 -0.000040668 0.000000810 -0.000040435 13 1 -0.000002585 0.000000781 0.000037886 14 6 -0.000253908 0.000000586 -0.000009077 15 1 -0.000002292 -0.000000899 0.000038342 16 1 -0.000040387 -0.000000853 -0.000040001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255650 RMS 0.000067289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004672196 Magnitude of analytic gradient = 0.0004661892 Magnitude of difference = 0.0000055897 Angle between gradients (degrees)= 0.6745 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860072552 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 11.23166 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854106 -1.504399 0.628058 2 1 0 0.885134 -2.583755 0.599551 3 1 0 0.211973 -1.117453 1.407500 4 6 0 0.852145 1.506192 0.628781 5 1 0 0.878208 2.585614 0.597897 6 1 0 0.216335 1.118031 1.412763 7 6 0 1.538201 0.735713 -0.219144 8 1 0 2.165032 1.187029 -0.994632 9 6 0 1.541563 -0.732617 -0.217548 10 1 0 2.174740 -1.182728 -0.988579 11 6 0 -2.283557 -0.666018 -0.424638 12 1 0 -3.089647 -1.265271 -0.023419 13 1 0 -1.470744 -1.258451 -0.827435 14 6 0 -2.284595 0.661347 -0.423737 15 1 0 -1.472673 1.255607 -0.825666 16 1 0 -3.091622 1.258779 -0.021706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080178 0.000000 3 H 1.081477 1.804430 0.000000 4 C 3.010592 4.090184 2.810647 0.000000 5 H 4.090196 5.169374 3.848640 1.080179 0.000000 6 H 2.810632 3.848613 2.235495 1.081458 1.804406 7 C 2.490752 3.480752 2.799836 1.335398 2.127271 8 H 3.405208 4.289333 3.859445 2.112110 2.479537 9 C 1.335401 2.127267 2.134640 2.490750 3.480754 10 H 2.112123 2.479540 3.098049 3.405202 4.289325 11 C 3.414085 3.842822 3.128609 3.957375 4.649241 12 H 4.004346 4.233837 3.601399 4.862520 5.564101 13 H 2.753884 3.056613 2.801135 3.893537 4.725038 14 C 3.955777 4.650268 3.570772 3.414776 3.840555 15 H 3.891638 4.725590 3.668307 2.753722 3.053209 16 H 4.860670 5.564676 4.313102 4.004703 4.231305 6 7 8 9 10 6 H 0.000000 7 C 2.134624 0.000000 8 H 3.098020 1.094524 0.000000 9 C 2.799829 1.468335 2.162779 0.000000 10 H 3.859441 2.162783 2.369785 1.094533 0.000000 11 C 3.578873 4.075894 4.852692 3.831300 4.523432 12 H 4.321142 5.045714 5.879514 4.665781 5.352768 13 H 3.675921 3.660665 4.384883 3.118085 3.649830 14 C 3.136231 3.828990 4.516796 4.077393 4.858532 15 H 2.807532 3.115047 3.642272 3.661756 4.390403 16 H 3.608337 4.663458 5.346414 5.046822 5.884757 11 12 13 14 15 11 C 0.000000 12 H 1.081602 0.000000 13 H 1.083461 1.807577 0.000000 14 C 1.327365 2.126081 2.123900 0.000000 15 H 2.123911 3.100489 2.514060 1.083471 0.000000 16 H 2.126068 2.524052 3.100466 1.081594 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259398 1.9635052 1.4816370 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9573336421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 0.000002 0.000198 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713770470383E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 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 0.000096843 0.000008655 -0.000020138 2 1 0.000008120 0.000000668 -0.000000617 3 1 0.000008256 -0.000001221 -0.000009982 4 6 0.000100593 -0.000004556 -0.000015126 5 1 0.000007752 -0.000000379 -0.000001625 6 1 0.000008020 0.000000277 -0.000004531 7 6 0.000132568 0.000003640 0.000024661 8 1 0.000011696 -0.000000378 0.000006074 9 6 0.000139458 -0.000007208 0.000034534 10 1 0.000011713 0.000001844 0.000011968 11 6 -0.000229347 -0.000183429 -0.000010095 12 1 0.000208322 0.000126838 -0.000159054 13 1 -0.000241740 0.000118604 0.000153271 14 6 -0.000224195 0.000182398 -0.000007711 15 1 -0.000244146 -0.000122839 0.000155452 16 1 0.000206087 -0.000122915 -0.000157081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244146 RMS 0.000111036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000384 at pt 40 Maximum DWI gradient std dev = 0.575080103 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854037 -1.504405 0.628100 2 1 0 0.885026 -2.583761 0.599552 3 1 0 0.212219 -1.117464 1.407788 4 6 0 0.852064 1.506196 0.628815 5 1 0 0.878116 2.585619 0.597911 6 1 0 0.216507 1.118042 1.413001 7 6 0 1.537872 0.735713 -0.219297 8 1 0 2.164477 1.187028 -0.994962 9 6 0 1.541214 -0.732617 -0.217714 10 1 0 2.174107 -1.182727 -0.988962 11 6 0 -2.283165 -0.666017 -0.424525 12 1 0 -3.089791 -1.265255 -0.025834 13 1 0 -1.469835 -1.258459 -0.824839 14 6 0 -2.284205 0.661348 -0.423624 15 1 0 -1.471765 1.255599 -0.823068 16 1 0 -3.091767 1.258780 -0.024121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 H 1.081465 1.804422 0.000000 4 C 3.010602 4.090195 2.810657 0.000000 5 H 4.090206 5.169386 3.848655 1.080179 0.000000 6 H 2.810648 3.848631 2.235516 1.081454 1.804406 7 C 2.490751 3.480752 2.799826 1.335392 2.127266 8 H 3.405200 4.289327 3.859430 2.112096 2.479521 9 C 1.335391 2.127262 2.134617 2.490748 3.480752 10 H 2.112096 2.479517 3.098011 3.405189 4.289312 11 C 3.413642 3.842384 3.128597 3.956981 4.648894 12 H 4.004822 4.234233 3.602830 4.862892 5.564403 13 H 2.751709 3.054617 2.798894 3.891997 4.723773 14 C 3.955398 4.649908 3.570766 3.414320 3.840134 15 H 3.890099 4.724299 3.666599 2.751535 3.051242 16 H 4.861065 5.564977 4.314304 4.005164 4.231714 6 7 8 9 10 6 H 0.000000 7 C 2.134614 0.000000 8 H 3.098004 1.094520 0.000000 9 C 2.799825 1.468335 2.162778 0.000000 10 H 3.859425 2.162774 2.369782 1.094521 0.000000 11 C 3.578789 4.075205 4.851876 3.830546 4.522483 12 H 4.322262 5.045450 5.878795 4.665482 5.351919 13 H 3.674157 3.659195 4.383785 3.116332 3.648422 14 C 3.136131 3.828257 4.515921 4.076686 4.857650 15 H 2.805207 3.113316 3.640949 3.660260 4.389230 16 H 3.609682 4.663180 5.345632 5.046549 5.883987 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806298 0.000000 14 C 1.327366 2.125794 2.123636 0.000000 15 H 2.123633 3.099724 2.514060 1.082935 0.000000 16 H 2.125795 2.524036 3.099727 1.081057 1.806303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260607 1.9641531 1.4819866 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9666349827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS-IRC-PM6.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763241224E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096448 0.000000534 -0.000010698 2 1 0.000008700 0.000000030 -0.000000402 3 1 0.000004267 -0.000000036 -0.000004079 4 6 0.000101587 0.000000335 -0.000007548 5 1 0.000008072 0.000000044 -0.000001094 6 1 0.000006817 0.000000149 -0.000002006 7 6 0.000136116 0.000000239 0.000020781 8 1 0.000013426 -0.000000001 0.000003361 9 6 0.000144635 0.000000060 0.000028424 10 1 0.000016219 -0.000000006 0.000005783 11 6 -0.000230782 -0.000001602 -0.000015669 12 1 -0.000034469 0.000000794 -0.000035972 13 1 -0.000004619 0.000000689 0.000032748 14 6 -0.000228181 0.000000451 -0.000011707 15 1 -0.000004186 -0.000000885 0.000033413 16 1 -0.000034049 -0.000000796 -0.000035333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230782 RMS 0.000060213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000110 Magnitude of corrector gradient = 0.0004179579 Magnitude of analytic gradient = 0.0004171675 Magnitude of difference = 0.0000051394 Angle between gradients (degrees)= 0.6968 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000429 at pt 168 Maximum DWI gradient std dev = 0.867336502 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 11.49279 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49279 2 -0.04144 -11.23166 3 -0.04140 -10.97058 4 -0.04135 -10.70956 5 -0.04129 -10.44858 6 -0.04123 -10.18759 7 -0.04116 -9.92654 8 -0.04109 -9.66541 9 -0.04102 -9.40422 10 -0.04094 -9.14301 11 -0.04086 -8.88182 12 -0.04078 -8.62069 13 -0.04069 -8.35959 14 -0.04060 -8.09851 15 -0.04049 -7.83740 16 -0.04037 -7.57626 17 -0.04024 -7.31508 18 -0.04008 -7.05386 19 -0.03989 -6.79262 20 -0.03967 -6.53137 21 -0.03941 -6.27010 22 -0.03910 -6.00883 23 -0.03874 -5.74756 24 -0.03832 -5.48628 25 -0.03783 -5.22500 26 -0.03725 -4.96373 27 -0.03657 -4.70246 28 -0.03579 -4.44118 29 -0.03487 -4.17991 30 -0.03382 -3.91863 31 -0.03261 -3.65734 32 -0.03123 -3.39606 33 -0.02966 -3.13477 34 -0.02789 -2.87348 35 -0.02591 -2.61218 36 -0.02370 -2.35090 37 -0.02126 -2.08961 38 -0.01859 -1.82834 39 -0.01572 -1.56708 40 -0.01266 -1.30584 41 -0.00948 -1.04462 42 -0.00630 -0.78344 43 -0.00333 -0.52228 44 -0.00100 -0.26115 45 0.00000 0.00000 46 -0.00130 0.26127 47 -0.00554 0.52252 48 -0.01245 0.78377 49 -0.02122 1.04501 50 -0.03109 1.30626 51 -0.04153 1.56750 52 -0.05216 1.82875 53 -0.06269 2.09001 54 -0.07285 2.35127 55 -0.08239 2.61254 56 -0.09105 2.87381 57 -0.09855 3.13506 58 -0.10458 3.39627 59 -0.10884 3.65719 60 -0.11119 3.91513 61 -0.11225 4.16540 62 -0.11300 4.42599 63 -0.11357 4.68725 64 -0.11401 4.94854 65 -0.11432 5.20984 66 -0.11452 5.47116 67 -0.11462 5.73249 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854037 -1.504405 0.628100 2 1 0 0.885026 -2.583761 0.599552 3 1 0 0.212219 -1.117464 1.407788 4 6 0 0.852064 1.506196 0.628815 5 1 0 0.878116 2.585619 0.597911 6 1 0 0.216507 1.118042 1.413001 7 6 0 1.537872 0.735713 -0.219297 8 1 0 2.164477 1.187028 -0.994962 9 6 0 1.541214 -0.732617 -0.217714 10 1 0 2.174107 -1.182727 -0.988962 11 6 0 -2.283165 -0.666017 -0.424525 12 1 0 -3.089791 -1.265255 -0.025834 13 1 0 -1.469835 -1.258459 -0.824839 14 6 0 -2.284205 0.661348 -0.423624 15 1 0 -1.471765 1.255599 -0.823068 16 1 0 -3.091767 1.258780 -0.024121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 H 1.081465 1.804422 0.000000 4 C 3.010602 4.090195 2.810657 0.000000 5 H 4.090206 5.169386 3.848655 1.080179 0.000000 6 H 2.810648 3.848631 2.235516 1.081454 1.804406 7 C 2.490751 3.480752 2.799826 1.335392 2.127266 8 H 3.405200 4.289327 3.859430 2.112096 2.479521 9 C 1.335391 2.127262 2.134617 2.490748 3.480752 10 H 2.112096 2.479517 3.098011 3.405189 4.289312 11 C 3.413642 3.842384 3.128597 3.956981 4.648894 12 H 4.004822 4.234233 3.602830 4.862892 5.564403 13 H 2.751709 3.054617 2.798894 3.891997 4.723773 14 C 3.955398 4.649908 3.570766 3.414320 3.840134 15 H 3.890099 4.724299 3.666599 2.751535 3.051242 16 H 4.861065 5.564977 4.314304 4.005164 4.231714 6 7 8 9 10 6 H 0.000000 7 C 2.134614 0.000000 8 H 3.098004 1.094520 0.000000 9 C 2.799825 1.468335 2.162778 0.000000 10 H 3.859425 2.162774 2.369782 1.094521 0.000000 11 C 3.578789 4.075205 4.851876 3.830546 4.522483 12 H 4.322262 5.045450 5.878795 4.665482 5.351919 13 H 3.674157 3.659195 4.383785 3.116332 3.648422 14 C 3.136131 3.828257 4.515921 4.076686 4.857650 15 H 2.805207 3.113316 3.640949 3.660260 4.389230 16 H 3.609682 4.663180 5.345632 5.046549 5.883987 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806298 0.000000 14 C 1.327366 2.125794 2.123636 0.000000 15 H 2.123633 3.099724 2.514060 1.082935 0.000000 16 H 2.125795 2.524036 3.099727 1.081057 1.806303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260607 1.9641531 1.4819866 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23256 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 1 1 C 1S 0.36984 -0.03654 0.47503 0.36557 0.00418 2 1PX 0.06553 -0.02045 0.06632 -0.08798 0.02689 3 1PY 0.11127 -0.01431 0.01995 -0.09101 0.00639 4 1PZ -0.08297 0.01209 -0.08253 0.10774 -0.01287 5 2 H 1S 0.12371 -0.01013 0.21239 0.21836 -0.00262 6 3 H 1S 0.15106 -0.00521 0.16745 0.23256 -0.01440 7 4 C 1S 0.36987 -0.03675 -0.47501 0.36557 -0.00401 8 1PX 0.06552 -0.02040 -0.06601 -0.08794 -0.02679 9 1PY -0.11114 0.01429 0.01981 0.09085 0.00647 10 1PZ -0.08317 0.01211 0.08279 0.10793 0.01290 11 5 H 1S 0.12372 -0.01020 -0.21239 0.21837 0.00281 12 6 H 1S 0.15105 -0.00544 -0.16745 0.23257 0.01431 13 7 C 1S 0.49953 -0.07300 -0.32677 -0.29070 -0.03023 14 1PX -0.06088 -0.00092 0.06815 -0.15420 -0.00614 15 1PY -0.05622 0.01107 -0.22282 0.22177 -0.01829 16 1PZ 0.07422 -0.00773 -0.08350 0.18963 -0.00138 17 8 H 1S 0.17748 -0.02868 -0.14403 -0.20640 -0.01944 18 9 C 1S 0.49950 -0.07294 0.32683 -0.29068 0.03012 19 1PX -0.06146 -0.00086 -0.06783 -0.15388 0.00614 20 1PY 0.05612 -0.01113 -0.22293 -0.22208 -0.01849 21 1PZ 0.07383 -0.00765 0.08342 0.18955 0.00151 22 10 H 1S 0.17747 -0.02868 0.14406 -0.20638 0.01939 23 11 C 1S 0.07334 0.59535 0.01426 -0.02050 -0.44375 24 1PX 0.00916 -0.00173 0.00515 0.01373 0.00094 25 1PY 0.01896 0.18298 -0.01090 -0.01316 0.32417 26 1PZ 0.00008 0.00084 -0.00043 0.00120 -0.00075 27 12 H 1S 0.02616 0.22913 0.00766 -0.01068 -0.31487 28 13 H 1S 0.04036 0.22584 0.01954 0.00591 -0.30989 29 14 C 1S 0.07334 0.59534 -0.01448 -0.02068 0.44376 30 1PX 0.00919 -0.00145 -0.00512 0.01368 -0.00146 31 1PY -0.01895 -0.18299 -0.01085 0.01305 0.32415 32 1PZ 0.00004 0.00060 0.00044 0.00121 0.00119 33 15 H 1S 0.04038 0.22582 -0.01964 0.00576 0.30988 34 16 H 1S 0.02616 0.22913 -0.00775 -0.01080 0.31488 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 1 1 C 1S -0.23733 0.05450 -0.01213 0.01605 -0.01070 2 1PX 0.20642 0.08934 -0.04046 -0.28029 0.00133 3 1PY 0.13625 -0.36315 -0.02495 -0.11708 0.01461 4 1PZ -0.25418 -0.10523 -0.00096 0.34452 -0.05064 5 2 H 1S -0.19625 0.26262 0.01140 0.08466 -0.01428 6 3 H 1S -0.26024 -0.14079 0.00853 0.27944 -0.02678 7 4 C 1S 0.23732 0.05449 -0.01194 0.01603 -0.01102 8 1PX -0.20531 0.08750 -0.04065 -0.27855 0.00124 9 1PY 0.13584 0.36333 0.02555 0.11651 -0.00972 10 1PZ 0.25532 -0.10618 -0.00067 0.34612 -0.05091 11 5 H 1S 0.19624 0.26262 0.01205 0.08462 -0.01084 12 6 H 1S 0.26026 -0.14080 0.00844 0.27946 -0.02830 13 7 C 1S -0.30567 -0.01049 -0.00480 -0.01039 -0.00053 14 1PX -0.08677 0.19312 0.00636 0.19525 -0.03724 15 1PY -0.16481 0.30655 -0.00624 -0.29697 0.02593 16 1PZ 0.10918 -0.23698 -0.05708 -0.23900 -0.00304 17 8 H 1S -0.26381 0.26118 0.02697 0.11403 -0.00682 18 9 C 1S 0.30568 -0.01049 -0.00445 -0.01042 0.00007 19 1PX 0.08864 0.19510 0.00650 0.19461 -0.03878 20 1PY -0.16460 -0.30618 0.00603 0.29736 -0.02602 21 1PZ -0.10793 -0.23583 -0.05696 -0.23902 -0.00098 22 10 H 1S 0.26381 0.26117 0.02707 0.11399 -0.00833 23 11 C 1S 0.02871 0.00441 0.00076 -0.00661 -0.00168 24 1PX -0.00706 -0.03106 0.49865 -0.02990 0.00717 25 1PY -0.02043 0.00077 0.00631 -0.05559 -0.61012 26 1PZ 0.00011 0.00624 -0.24613 0.03321 -0.00423 27 12 H 1S 0.02391 0.01776 -0.30532 0.04277 0.24458 28 13 H 1S 0.01239 -0.01483 0.30130 -0.00133 0.24880 29 14 C 1S -0.02853 0.00425 0.00075 -0.00645 -0.00168 30 1PX 0.00664 -0.03097 0.49867 -0.03018 0.00622 31 1PY -0.02060 -0.00094 -0.00520 0.05561 0.61014 32 1PZ -0.00008 0.00622 -0.24613 0.03333 -0.00340 33 15 H 1S -0.01267 -0.01484 0.30131 -0.00142 0.24881 34 16 H 1S -0.02368 0.01759 -0.30532 0.04301 0.24458 11 12 13 14 15 O O O O O Eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 1 1 C 1S 0.04201 0.03545 0.00228 0.00783 0.00021 2 1PX -0.02424 0.24909 -0.09733 0.01577 0.33246 3 1PY 0.49512 -0.11165 0.32629 0.01466 0.02239 4 1PZ 0.02456 -0.30344 0.07680 0.05955 0.27755 5 2 H 1S -0.33661 0.11970 -0.27375 -0.01029 -0.01633 6 3 H 1S 0.15329 -0.28752 0.20829 0.03123 0.01037 7 4 C 1S -0.04188 -0.03545 0.00257 -0.00778 -0.00119 8 1PX 0.02052 -0.25175 -0.09459 -0.02072 0.33040 9 1PY 0.49527 -0.11222 -0.32681 0.00623 -0.01959 10 1PZ -0.02633 0.30118 0.07929 -0.05890 0.27975 11 5 H 1S 0.33674 -0.11978 -0.27385 0.00338 -0.01668 12 6 H 1S -0.15303 0.28759 0.20875 -0.02582 0.01360 13 7 C 1S -0.04868 0.08271 -0.05110 -0.00783 -0.00300 14 1PX 0.18132 0.21764 0.06967 -0.03989 0.43707 15 1PY 0.01401 -0.00481 0.42046 0.00495 0.02642 16 1PZ -0.22614 -0.28035 -0.13567 -0.00605 0.33732 17 8 H 1S 0.16874 0.31507 0.23527 -0.01839 0.01747 18 9 C 1S 0.04870 -0.08272 -0.05118 0.00653 -0.00421 19 1PX -0.18462 -0.22613 0.07128 0.03925 0.43123 20 1PY 0.01395 -0.00535 -0.42042 -0.00533 -0.02368 21 1PZ 0.22327 0.27341 -0.13510 0.00074 0.34511 22 10 H 1S -0.16872 -0.31500 0.23515 0.02439 0.01148 23 11 C 1S -0.00144 0.00411 -0.00352 -0.00239 0.01225 24 1PX 0.00377 -0.03664 0.01572 -0.44916 0.01446 25 1PY 0.00436 -0.00272 0.00469 0.00143 -0.03784 26 1PZ 0.00020 0.01403 0.03385 0.22326 -0.05560 27 12 H 1S -0.00449 0.02948 -0.00348 0.34664 -0.00015 28 13 H 1S -0.00026 -0.02519 -0.00200 -0.34867 0.02746 29 14 C 1S 0.00129 -0.00420 -0.00351 0.00222 0.01227 30 1PX -0.00456 0.03619 0.00416 0.44938 0.01756 31 1PY -0.00188 -0.00311 -0.00472 0.00206 0.03795 32 1PZ 0.00051 -0.01398 0.03952 -0.22176 -0.05708 33 15 H 1S -0.00276 0.02488 -0.01094 0.34831 0.02987 34 16 H 1S 0.00244 -0.02946 0.00548 -0.34661 -0.00258 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S -0.00810 0.00085 -0.00057 0.00465 -0.00043 2 1PX 0.03169 -0.43567 0.42997 0.00813 0.32861 3 1PY -0.01782 -0.00276 0.00265 0.00204 0.00228 4 1PZ -0.00191 -0.35588 0.35239 0.01412 0.26888 5 2 H 1S 0.01243 -0.00029 0.00096 -0.00065 0.00110 6 3 H 1S -0.01816 0.00068 -0.00040 -0.00099 -0.00042 7 4 C 1S -0.00807 -0.00050 -0.00022 -0.00456 0.00100 8 1PX 0.03111 0.43794 0.43235 -0.00824 -0.32968 9 1PY 0.01778 -0.00057 -0.00031 0.00191 -0.00015 10 1PZ -0.00176 0.35310 0.34951 -0.01400 -0.26752 11 5 H 1S 0.01229 0.00011 0.00087 0.00063 -0.00126 12 6 H 1S -0.01783 -0.00076 -0.00037 0.00094 0.00048 13 7 C 1S 0.00267 -0.00011 0.00025 -0.00019 -0.00130 14 1PX 0.02558 0.32918 -0.33982 0.02306 0.43926 15 1PY -0.01207 0.00057 -0.00015 0.00082 0.00130 16 1PZ 0.03104 0.26666 -0.27428 0.01888 0.35434 17 8 H 1S -0.01011 -0.00015 -0.00046 -0.00106 0.00023 18 9 C 1S 0.00259 0.00002 0.00040 0.00016 0.00117 19 1PX 0.02522 -0.32818 -0.33823 -0.02296 -0.43708 20 1PY 0.01222 -0.00128 -0.00195 0.00068 -0.00122 21 1PZ 0.03154 -0.26788 -0.27617 -0.01902 -0.35706 22 10 H 1S -0.01048 -0.00073 0.00032 0.00104 -0.00131 23 11 C 1S 0.00087 -0.01343 0.00671 0.00031 0.00605 24 1PX 0.31456 -0.04043 0.01154 -0.31238 0.02067 25 1PY -0.00172 0.00923 -0.00704 -0.00024 -0.00404 26 1PZ 0.63033 0.02652 0.00113 -0.63342 0.02658 27 12 H 1S -0.00096 0.02568 0.00072 0.00059 -0.00279 28 13 H 1S 0.00209 -0.02822 -0.00305 -0.00096 -0.00292 29 14 C 1S 0.00085 0.01346 0.00671 -0.00033 -0.00600 30 1PX 0.31443 0.04058 0.01150 0.31237 -0.02061 31 1PY 0.00134 0.00940 0.00704 -0.00063 -0.00400 32 1PZ 0.63039 -0.02638 0.00112 0.63345 -0.02661 33 15 H 1S 0.00202 0.02826 -0.00304 0.00098 0.00288 34 16 H 1S -0.00088 -0.02569 0.00073 -0.00059 0.00278 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S -0.01078 -0.09655 0.00394 -0.13906 0.03067 2 1PX -0.00414 -0.20200 -0.01261 0.02921 0.07861 3 1PY 0.14216 -0.02440 -0.01077 -0.17524 0.03556 4 1PZ 0.00246 0.24679 -0.00082 -0.03491 -0.08457 5 2 H 1S 0.22330 0.08130 -0.00867 -0.06311 -0.00088 6 3 H 1S -0.09146 -0.23747 -0.00123 0.23434 0.06959 7 4 C 1S 0.01078 -0.09655 0.00390 0.13934 -0.03091 8 1PX 0.00346 -0.20117 -0.01267 -0.02795 -0.07834 9 1PY 0.14221 0.02399 0.01081 -0.17607 0.03632 10 1PZ -0.00281 0.24764 -0.00075 0.03537 0.08514 11 5 H 1S -0.22333 0.08132 -0.00870 0.06363 0.00020 12 6 H 1S 0.09148 -0.23757 -0.00123 -0.23462 -0.06925 13 7 C 1S -0.27560 -0.02256 0.00703 -0.37269 0.06005 14 1PX 0.01375 -0.25407 -0.00398 -0.12618 -0.05833 15 1PY 0.58448 0.01499 0.00373 -0.02155 0.03663 16 1PZ -0.01992 0.31548 0.00416 0.15456 0.07323 17 8 H 1S -0.05691 0.40068 0.00006 0.45733 0.02017 18 9 C 1S 0.27562 -0.02252 0.00691 0.37223 -0.05949 19 1PX -0.01640 -0.25659 -0.00395 0.12714 0.05824 20 1PY 0.58445 -0.01542 -0.00372 -0.02101 0.03639 21 1PZ 0.01866 0.31327 0.00417 -0.15429 -0.07283 22 10 H 1S 0.05689 0.40058 0.00014 -0.45722 -0.02040 23 11 C 1S -0.00069 0.00048 -0.01226 -0.00173 0.05295 24 1PX -0.00024 -0.00228 0.38669 -0.00001 0.00628 25 1PY 0.00064 0.00005 0.01202 -0.01906 0.57273 26 1PZ 0.00125 0.00323 -0.19054 -0.00293 -0.00402 27 12 H 1S 0.00048 -0.00296 0.40622 -0.00836 0.26436 28 13 H 1S 0.00133 0.00358 -0.38524 -0.01019 0.25453 29 14 C 1S 0.00070 0.00045 -0.01227 0.00163 -0.05297 30 1PX 0.00025 -0.00233 0.38671 0.00011 -0.00721 31 1PY 0.00064 -0.00011 -0.01115 -0.01914 0.57270 32 1PZ -0.00123 0.00318 -0.19052 0.00282 0.00481 33 15 H 1S -0.00133 0.00361 -0.38522 0.01014 -0.25449 34 16 H 1S -0.00049 -0.00293 0.40621 0.00853 -0.26437 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23256 0.23402 1 1 C 1S 0.15705 0.10630 0.43861 0.19632 0.10618 2 1PX 0.26325 0.05792 -0.09116 0.04610 0.20511 3 1PY 0.14480 0.44998 -0.05162 -0.37553 -0.14153 4 1PZ -0.32454 -0.07512 0.11158 -0.05293 -0.24798 5 2 H 1S -0.01091 0.34635 -0.33330 -0.46248 -0.21710 6 3 H 1S 0.22167 -0.16980 -0.37971 0.04832 0.22325 7 4 C 1S -0.15739 0.10543 0.43916 -0.19595 0.10520 8 1PX -0.26206 0.05857 -0.09063 -0.04523 0.20281 9 1PY 0.14577 -0.44913 0.05214 -0.37598 0.14040 10 1PZ 0.32620 -0.07320 0.11200 0.05522 -0.24914 11 5 H 1S 0.00976 0.34639 -0.33427 0.46264 -0.21509 12 6 H 1S -0.22113 -0.17033 -0.37978 -0.04994 0.22309 13 7 C 1S 0.26298 -0.25783 -0.05480 -0.04443 -0.29544 14 1PX -0.20375 0.09841 0.08320 0.08021 -0.06460 15 1PY 0.14882 -0.15961 -0.06698 0.23936 -0.23754 16 1PZ 0.25248 -0.12183 -0.10353 -0.09900 0.07965 17 8 H 1S 0.01684 0.10663 -0.03580 -0.15146 0.33725 18 9 C 1S -0.26202 -0.25945 -0.05494 0.04567 -0.29535 19 1PX 0.20382 0.09918 0.08382 -0.08133 -0.06642 20 1PY 0.14860 0.16053 0.06667 0.23827 0.23847 21 1PZ -0.25168 -0.12208 -0.10299 0.09760 0.07903 22 10 H 1S -0.01739 0.10739 -0.03593 0.14990 0.33786 23 11 C 1S -0.01784 -0.00381 0.02471 0.02380 -0.01408 24 1PX -0.00421 0.00866 -0.00005 0.00599 -0.00091 25 1PY -0.15515 0.00375 -0.01868 0.01379 0.01067 26 1PZ -0.00020 -0.00314 0.00484 -0.00235 -0.00158 27 12 H 1S -0.07054 0.01308 -0.02538 -0.00510 0.01351 28 13 H 1S -0.06650 -0.00485 -0.01672 -0.01314 0.01181 29 14 C 1S 0.01779 -0.00393 0.02475 -0.02372 -0.01404 30 1PX 0.00435 0.00861 -0.00008 -0.00600 -0.00092 31 1PY -0.15516 -0.00303 0.01868 0.01384 -0.01068 32 1PZ -0.00001 -0.00316 0.00478 0.00238 -0.00154 33 15 H 1S 0.06660 -0.00513 -0.01681 0.01306 0.01183 34 16 H 1S 0.07049 0.01277 -0.02538 0.00503 0.01347 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S -0.00453 0.04272 0.01906 -0.35983 2 1PX 0.00927 -0.02040 -0.00421 0.10645 3 1PY -0.01784 0.01876 -0.00252 -0.08850 4 1PZ 0.00037 0.00938 0.02275 -0.13172 5 2 H 1S -0.01589 -0.00592 -0.01734 0.14283 6 3 H 1S 0.01037 -0.04889 -0.03287 0.41834 7 4 C 1S 0.00451 -0.04415 0.01725 0.35955 8 1PX -0.00924 0.02053 -0.00292 -0.10524 9 1PY -0.01794 0.01859 0.00365 -0.08867 10 1PZ -0.00024 -0.01133 0.02251 0.13227 11 5 H 1S 0.01599 0.00727 -0.01755 -0.14267 12 6 H 1S -0.01045 0.05145 -0.03066 -0.41792 13 7 C 1S -0.00186 -0.00108 0.00818 0.01967 14 1PX 0.00923 -0.02435 0.00792 0.18497 15 1PY 0.00845 -0.00433 0.00585 0.00390 16 1PZ -0.01042 0.02975 -0.00696 -0.22840 17 8 H 1S -0.01103 0.02723 -0.01534 -0.21092 18 9 C 1S 0.00191 0.00042 0.00813 -0.01973 19 1PX -0.00931 0.02384 0.00898 -0.18604 20 1PY 0.00838 -0.00379 -0.00617 0.00359 21 1PZ 0.01034 -0.02902 -0.00817 0.22774 22 10 H 1S 0.01098 -0.02597 -0.01640 0.21108 23 11 C 1S -0.53879 0.10045 -0.36836 0.02353 24 1PX 0.07366 0.43513 0.00581 0.04796 25 1PY -0.20247 0.01270 0.29819 0.00373 26 1PZ -0.03644 -0.21330 -0.00246 -0.02855 27 12 H 1S 0.33565 0.28573 0.36625 0.02449 28 13 H 1S 0.21928 -0.41470 0.36368 -0.05835 29 14 C 1S 0.53883 -0.07016 -0.37536 -0.02180 30 1PX -0.07333 -0.43423 -0.02938 -0.04797 31 1PY -0.20260 0.03594 -0.29624 0.00502 32 1PZ 0.03617 0.21284 0.01459 0.02846 33 15 H 1S -0.21933 0.38377 0.39644 0.05652 34 16 H 1S -0.33568 -0.31457 0.34166 -0.02617 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12080 2 1PX -0.03310 1.04412 3 1PY -0.03622 -0.03329 1.10281 4 1PZ 0.04071 -0.02980 0.04158 1.05674 5 2 H 1S 0.55677 0.04281 -0.80868 -0.04581 0.85257 6 3 H 1S 0.55286 -0.47456 0.31657 0.57789 -0.00078 7 4 C 1S -0.01945 0.00485 -0.01246 -0.00627 0.00669 8 1PX 0.00523 -0.16357 0.00147 -0.11638 -0.00340 9 1PY 0.01246 -0.00209 0.00438 0.00305 -0.00204 10 1PZ -0.00594 -0.11412 -0.00351 -0.11538 0.00371 11 5 H 1S 0.00669 -0.00330 0.00203 0.00380 0.00712 12 6 H 1S 0.00206 0.00035 0.01239 0.00002 -0.00271 13 7 C 1S -0.00330 0.00433 -0.02076 -0.00504 0.05296 14 1PX 0.00682 0.00673 -0.00175 -0.00147 -0.00477 15 1PY 0.01265 0.00794 0.03181 -0.01026 -0.07934 16 1PZ -0.00860 -0.00173 0.00195 0.00709 0.00601 17 8 H 1S 0.03978 0.02574 0.03294 -0.03113 -0.01331 18 9 C 1S 0.32463 0.25903 0.30637 -0.31924 -0.01507 19 1PX -0.26757 0.43006 -0.21727 0.65660 0.00771 20 1PY -0.27870 -0.20911 -0.11007 0.26191 -0.00175 21 1PZ 0.32900 0.65627 0.27386 0.16110 -0.00785 22 10 H 1S -0.00895 -0.01579 -0.00388 0.02021 -0.02247 23 11 C 1S -0.00766 0.00580 -0.00013 -0.00007 -0.00093 24 1PX -0.00580 -0.00333 0.00145 -0.00470 -0.00026 25 1PY 0.00453 -0.00170 0.00019 0.00078 0.00048 26 1PZ 0.00269 -0.01058 0.00023 -0.00610 0.00128 27 12 H 1S 0.00076 -0.00158 0.00022 -0.00059 0.00012 28 13 H 1S 0.00613 -0.01973 0.00012 -0.01632 0.00638 29 14 C 1S -0.00077 -0.00154 -0.00085 -0.00237 0.00059 30 1PX -0.00347 -0.00025 -0.00130 -0.00534 0.00075 31 1PY -0.00053 -0.00245 -0.00010 -0.00212 -0.00027 32 1PZ -0.00539 0.00550 -0.00232 -0.00448 0.00092 33 15 H 1S 0.00019 -0.00070 0.00044 -0.00089 0.00036 34 16 H 1S -0.00063 0.00031 0.00050 0.00025 -0.00045 6 7 8 9 10 6 3 H 1S 0.84514 7 4 C 1S 0.00206 1.12079 8 1PX 0.00023 -0.03306 1.04334 9 1PY 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29 14 C 1S 0.00058 -0.00763 0.00577 0.00010 -0.00001 30 1PX 0.00065 -0.00576 -0.00336 -0.00150 -0.00458 31 1PY -0.00129 -0.00453 0.00170 0.00016 -0.00073 32 1PZ 0.00028 0.00270 -0.01062 -0.00026 -0.00607 33 15 H 1S 0.00146 0.00616 -0.01981 -0.00020 -0.01626 34 16 H 1S 0.00019 0.00076 -0.00159 -0.00022 -0.00059 11 12 13 14 15 11 5 H 1S 0.85258 12 6 H 1S -0.00078 0.84517 13 7 C 1S -0.01507 0.00440 1.10525 14 1PX 0.00768 0.00999 0.03900 1.00655 15 1PY 0.00177 -0.01015 0.01510 0.02134 0.98073 16 1PZ -0.00788 -0.01287 -0.04889 -0.03363 -0.02633 17 8 H 1S -0.02247 0.08889 0.56175 0.46197 0.33195 18 9 C 1S 0.05296 -0.02034 0.26360 -0.01763 -0.47550 19 1PX -0.00513 0.00053 -0.01991 0.18816 0.02049 20 1PY 0.07933 -0.02746 0.47547 -0.01639 -0.67124 21 1PZ 0.00584 -0.00046 0.02195 0.08558 -0.02082 22 10 H 1S -0.01331 0.00670 -0.02343 0.00360 0.02480 23 11 C 1S 0.00058 0.00057 -0.00059 0.00084 0.00033 24 1PX 0.00073 0.00061 -0.00061 0.00426 0.00025 25 1PY 0.00027 0.00127 0.00045 -0.00254 -0.00026 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H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.02808 27 12 H 1S 0.00000 0.85995 28 13 H 1S 0.00000 0.00000 0.85181 29 14 C 1S 0.00000 0.00000 0.00000 1.11725 30 1PX 0.00000 0.00000 0.00000 0.00000 1.11008 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03318 32 1PZ 0.00000 1.02804 33 15 H 1S 0.00000 0.00000 0.85182 34 16 H 1S 0.00000 0.00000 0.00000 0.85995 Gross orbital populations: 1 1 1 C 1S 1.12080 2 1PX 1.04412 3 1PY 1.10281 4 1PZ 1.05674 5 2 H 1S 0.85257 6 3 H 1S 0.84514 7 4 C 1S 1.12079 8 1PX 1.04334 9 1PY 1.10293 10 1PZ 1.05738 11 5 H 1S 0.85258 12 6 H 1S 0.84517 13 7 C 1S 1.10525 14 1PX 1.00655 15 1PY 0.98073 16 1PZ 1.02201 17 8 H 1S 0.86293 18 9 C 1S 1.10525 19 1PX 1.00715 20 1PY 0.98064 21 1PZ 1.02151 22 10 H 1S 0.86293 23 11 C 1S 1.11725 24 1PX 1.11011 25 1PY 1.03318 26 1PZ 1.02808 27 12 H 1S 0.85995 28 13 H 1S 0.85181 29 14 C 1S 1.11725 30 1PX 1.11008 31 1PY 1.03318 32 1PZ 1.02804 33 15 H 1S 0.85182 34 16 H 1S 0.85995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324460 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852575 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845135 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.324434 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852577 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845170 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.114546 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862933 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.114546 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862932 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288613 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859950 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.851811 0.000000 0.000000 0.000000 14 C 0.000000 4.288548 0.000000 0.000000 15 H 0.000000 0.000000 0.851816 0.000000 16 H 0.000000 0.000000 0.000000 0.859955 Mulliken charges: 1 1 C -0.324460 2 H 0.147425 3 H 0.154865 4 C -0.324434 5 H 0.147423 6 H 0.154830 7 C -0.114546 8 H 0.137067 9 C -0.114546 10 H 0.137068 11 C -0.288613 12 H 0.140050 13 H 0.148189 14 C -0.288548 15 H 0.148184 16 H 0.140045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022170 4 C -0.022181 7 C 0.022522 9 C 0.022522 11 C -0.000374 14 C -0.000319 APT charges: 1 1 C -0.324460 2 H 0.147425 3 H 0.154865 4 C -0.324434 5 H 0.147423 6 H 0.154830 7 C -0.114546 8 H 0.137067 9 C -0.114546 10 H 0.137068 11 C -0.288613 12 H 0.140050 13 H 0.148189 14 C -0.288548 15 H 0.148184 16 H 0.140045 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022170 4 C -0.022181 7 C 0.022522 9 C 0.022522 11 C -0.000374 14 C -0.000319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0002 Z= -0.0384 Tot= 0.0949 N-N= 1.329666349827D+02 E-N=-2.239813630538D+02 KE=-2.079568348978D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981818 -0.986467 3 O -0.940471 -0.934246 4 O -0.809426 -0.811147 5 O -0.752261 -0.773716 6 O -0.676066 -0.681788 7 O -0.620686 -0.599655 8 O -0.584405 -0.577316 9 O -0.550377 -0.498392 10 O -0.526688 -0.485386 11 O -0.520763 -0.505438 12 O -0.455670 -0.459177 13 O -0.439381 -0.442316 14 O -0.438292 -0.466736 15 O -0.436702 -0.417867 16 O -0.387497 -0.375511 17 O -0.350913 -0.350706 18 V 0.011037 -0.262945 19 V 0.046790 -0.239684 20 V 0.073961 -0.220878 21 V 0.161493 -0.180548 22 V 0.190059 -0.207061 23 V 0.205627 -0.232556 24 V 0.213644 -0.242722 25 V 0.215346 -0.156364 26 V 0.215856 -0.145937 27 V 0.216130 -0.181608 28 V 0.230465 -0.239183 29 V 0.232565 -0.194290 30 V 0.234019 -0.193594 31 V 0.236313 -0.217052 32 V 0.243669 -0.191249 33 V 0.243686 -0.218485 34 V 0.245512 -0.208692 Total kinetic energy from orbitals=-2.079568348978D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.008 -0.020 52.733 -15.583 0.002 24.006 This type of calculation cannot be archived. IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 5 minutes 9.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 15:26:04 2017.