Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37406 -1.41103 0.51021 H 0.06007 -1.03923 1.48061 H 0.25667 -2.48116 0.40231 C 1.25754 -0.71011 -0.28484 H 1.84212 -1.22992 -1.04337 C 1.26276 0.70115 -0.28541 H 1.85057 1.21595 -1.0449 C 0.38506 1.4094 0.50934 H 0.06836 1.04149 1.48025 H 0.27498 2.48011 0.39974 C -1.45441 0.69544 -0.2534 H -1.98039 1.25232 0.51177 H -1.28955 1.24816 -1.17038 C -1.45821 -0.68625 -0.25463 H -1.2956 -1.23771 -1.17281 H -1.98799 -1.24165 0.50915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374061 -1.411025 0.510211 2 1 0 0.060067 -1.039229 1.480614 3 1 0 0.256673 -2.481157 0.402308 4 6 0 1.257537 -0.710105 -0.284839 5 1 0 1.842121 -1.229919 -1.043373 6 6 0 1.262758 0.701148 -0.285412 7 1 0 1.850574 1.215953 -1.044898 8 6 0 0.385060 1.409399 0.509335 9 1 0 0.068356 1.041490 1.480254 10 1 0 0.274977 2.480109 0.399739 11 6 0 -1.454411 0.695435 -0.253396 12 1 0 -1.980388 1.252320 0.511770 13 1 0 -1.289551 1.248164 -1.170383 14 6 0 -1.458214 -0.686249 -0.254628 15 1 0 -1.295598 -1.237709 -1.172808 16 1 0 -1.987987 -1.241647 0.509149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085590 0.000000 3 H 1.081945 1.811230 0.000000 4 C 1.379827 2.158491 2.147213 0.000000 5 H 2.145139 3.095576 2.483795 1.089642 0.000000 6 C 2.425711 2.755762 3.407672 1.411263 2.153877 7 H 3.391087 3.830140 4.278265 2.153853 2.445887 8 C 2.820446 2.654201 3.894145 2.425742 3.391154 9 H 2.655046 2.080736 3.688695 2.756409 3.830696 10 H 3.893963 3.687847 4.961300 3.407570 4.278180 11 C 2.891985 2.882619 3.667219 3.054700 3.898484 12 H 3.554833 3.217656 4.353766 3.869090 4.815761 13 H 3.558551 3.752522 4.332667 3.332666 3.995547 14 C 2.113649 2.332560 2.567897 2.716024 3.436555 15 H 2.377047 2.986280 2.537065 2.754152 3.140397 16 H 2.368113 2.275795 2.566378 3.383250 4.132819 6 7 8 9 10 6 C 0.000000 7 H 1.089665 0.000000 8 C 1.379709 2.144946 0.000000 9 H 2.158705 3.095663 1.085515 0.000000 10 H 2.147055 2.483460 1.081919 1.811030 0.000000 11 C 2.717364 3.438072 2.115457 2.333263 2.569519 12 H 3.384861 4.135312 2.370659 2.275909 2.570348 13 H 2.756208 3.142796 2.377345 2.985381 2.535886 14 C 3.054424 3.897560 2.893620 2.885362 3.668511 15 H 3.330439 3.991894 3.558286 3.754179 4.331487 16 H 3.869512 4.815538 3.558005 3.222469 4.357114 11 12 13 14 15 11 C 0.000000 12 H 1.082706 0.000000 13 H 1.083307 1.818492 0.000000 14 C 1.381690 2.148972 2.146860 0.000000 15 H 2.146529 3.083340 2.485882 1.083331 0.000000 16 H 2.149061 2.493980 3.083472 1.082812 1.818900 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): 4.3990884 3.8665890 2.4558577 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 144.0483460949 Hartrees. Integral buffers will 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) = 0.112860399508 A.U. after 16 cycles NFock= 15 Conv=0.30D-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=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.08D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.68D-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 -- -1.05765 -0.95268 -0.92622 -0.80595 -0.75184 Alpha occ. eigenvalues -- -0.65651 -0.61924 -0.58827 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50173 -0.46230 -0.46106 -0.44019 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32530 Alpha virt. eigenvalues -- 0.01734 0.03066 0.09827 0.18493 0.19367 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22902 0.23498 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268318 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850793 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153998 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153810 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862506 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268519 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850802 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865351 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280507 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862588 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 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 0.856143 0.000000 0.000000 0.000000 14 C 0.000000 4.280141 0.000000 0.000000 15 H 0.000000 0.000000 0.856160 0.000000 16 H 0.000000 0.000000 0.000000 0.862517 Mulliken charges: 1 1 C -0.268318 2 H 0.149207 3 H 0.134649 4 C -0.153998 5 H 0.137507 6 C -0.153810 7 H 0.137494 8 C -0.268519 9 H 0.149198 10 H 0.134649 11 C -0.280507 12 H 0.137412 13 H 0.143857 14 C -0.280141 15 H 0.143840 16 H 0.137483 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015537 4 C -0.016492 6 C -0.016316 8 C 0.015327 11 C 0.000761 14 C 0.001181 APT charges: 1 1 C -0.268318 2 H 0.149207 3 H 0.134649 4 C -0.153998 5 H 0.137507 6 C -0.153810 7 H 0.137494 8 C -0.268519 9 H 0.149198 10 H 0.134649 11 C -0.280507 12 H 0.137412 13 H 0.143857 14 C -0.280141 15 H 0.143840 16 H 0.137483 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015537 4 C -0.016492 6 C -0.016316 8 C 0.015327 11 C 0.000761 14 C 0.001181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5319 Y= 0.0006 Z= 0.1477 Tot= 0.5520 N-N= 1.440483460949D+02 E-N=-2.461466942547D+02 KE=-2.102713908357D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.487 0.013 60.144 -7.639 0.035 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004845 0.000003964 -0.000002879 2 1 0.000001917 -0.000004846 0.000003104 3 1 0.000005080 0.000005074 -0.000009076 4 6 0.000034934 0.000174649 0.000026270 5 1 -0.000014772 0.000001646 -0.000004723 6 6 0.000005937 -0.000192777 -0.000017448 7 1 0.000003791 -0.000007586 0.000002293 8 6 -0.000086526 0.000035730 -0.000001775 9 1 -0.000001762 -0.000036724 -0.000010484 10 1 0.000001507 0.000006203 -0.000004389 11 6 0.000007788 0.000137109 -0.000018080 12 1 0.000017032 0.000020161 0.000051211 13 1 0.000024653 -0.000000815 -0.000011229 14 6 0.000033263 -0.000101793 0.000013783 15 1 -0.000020109 -0.000040792 -0.000011250 16 1 -0.000017575 0.000000797 -0.000005327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192777 RMS 0.000049618 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 0.2613 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 0.330202 -1.406004 0.509925 2 1 0 0.046786 -1.043075 1.493856 3 1 0 0.224934 -2.477861 0.403122 4 6 0 1.232606 -0.704162 -0.282840 5 1 0 1.820759 -1.232481 -1.032439 6 6 0 1.237784 0.695396 -0.283403 7 1 0 1.829250 1.218689 -1.033956 8 6 0 0.341189 1.404700 0.509078 9 1 0 0.055113 1.045449 1.493498 10 1 0 0.243169 2.477037 0.400536 11 6 0 -1.464814 0.702783 -0.242664 12 1 0 -2.017177 1.249791 0.511672 13 1 0 -1.326212 1.245619 -1.170404 14 6 0 -1.468648 -0.693506 -0.243868 15 1 0 -1.332192 -1.234920 -1.172793 16 1 0 -2.024861 -1.238822 0.509024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086353 0.000000 3 H 1.082297 1.811090 0.000000 4 C 1.391184 2.162795 2.152198 0.000000 5 H 2.151919 3.092737 2.481626 1.089469 0.000000 6 C 2.422593 2.756703 3.400991 1.399567 2.148866 7 H 3.394072 3.831787 4.278260 2.148840 2.451185 8 C 2.810726 2.654820 3.885746 2.422614 3.394131 9 H 2.655694 2.088541 3.692082 2.757355 3.832340 10 H 3.885556 3.691220 4.954932 3.400884 4.278169 11 C 2.869748 2.889369 3.659068 3.042561 3.894095 12 H 3.544494 3.237571 4.351349 3.874309 4.824490 13 H 3.549411 3.771144 4.329704 3.337209 4.007922 14 C 2.076468 2.332044 2.543765 2.701557 3.425280 15 H 2.371574 3.008223 2.540286 2.766209 3.156075 16 H 2.360989 2.302158 2.570604 3.394702 4.143059 6 7 8 9 10 6 C 0.000000 7 H 1.089494 0.000000 8 C 1.391050 2.151716 0.000000 9 H 2.163013 3.092830 1.086270 0.000000 10 H 2.152040 2.481302 1.082264 1.810905 0.000000 11 C 2.702915 3.426829 2.078329 2.332778 2.545366 12 H 3.396214 4.145471 2.363450 2.302200 2.574422 13 H 2.768319 3.158525 2.371960 3.007408 2.539133 14 C 3.042267 3.893181 2.871395 2.892102 3.660317 15 H 3.334953 4.004271 3.549153 3.772771 4.328481 16 H 3.874789 4.824346 3.547732 3.242433 4.354692 11 12 13 14 15 11 C 0.000000 12 H 1.083211 0.000000 13 H 1.083782 1.818469 0.000000 14 C 1.396294 2.155952 2.153825 0.000000 15 H 2.153467 3.079028 2.480547 1.083813 0.000000 16 H 2.156042 2.488627 3.079129 1.083323 1.818877 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): 4.4148893 3.9050271 2.4738675 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 144.1656954046 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.050550 0.000192 0.008195 Rot= 1.000000 0.000000 0.000047 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) = 0.111540217027 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=5.86D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.15D-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=1.59D-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=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.29D-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 -0.015814134 0.003731267 -0.003233997 2 1 0.001149919 -0.000433014 0.000481110 3 1 -0.000249310 0.000210052 -0.000182013 4 6 0.002193726 0.005866555 -0.002589865 5 1 0.000426220 -0.000180902 0.000563654 6 6 0.002123058 -0.005901128 -0.002625804 7 1 0.000447554 0.000172549 0.000571368 8 6 -0.015916075 -0.003581446 -0.003207444 9 1 0.001150619 0.000383589 0.000467915 10 1 -0.000257690 -0.000197719 -0.000178702 11 6 0.014036878 0.008251547 0.005635385 12 1 -0.000779760 -0.000299945 -0.000430847 13 1 -0.000837315 -0.000320621 -0.000235788 14 6 0.014020797 -0.008312274 0.005689058 15 1 -0.000875716 0.000282273 -0.000233423 16 1 -0.000818769 0.000329215 -0.000490605 ------------------------------------------------------------------- Cartesian Forces: Max 0.015916075 RMS 0.005095847 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 = 0.000020171 at pt 45 Maximum DWI gradient std dev = 0.027978002 at pt 34 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 0.26123 # 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 0.312975 -1.401936 0.506126 2 1 0 0.061546 -1.048276 1.502461 3 1 0 0.222168 -2.475601 0.400865 4 6 0 1.234937 -0.697915 -0.285612 5 1 0 1.826992 -1.235248 -1.025181 6 6 0 1.240033 0.689136 -0.286202 7 1 0 1.835699 1.221378 -1.026588 8 6 0 0.323870 1.400763 0.505287 9 1 0 0.069860 1.050153 1.501963 10 1 0 0.240289 2.474815 0.398401 11 6 0 -1.449388 0.711468 -0.236434 12 1 0 -2.028702 1.246595 0.506571 13 1 0 -1.337480 1.242330 -1.174914 14 6 0 -1.453274 -0.702265 -0.237598 15 1 0 -1.343798 -1.231842 -1.177176 16 1 0 -2.036922 -1.235373 0.503580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086727 0.000000 3 H 1.082628 1.810130 0.000000 4 C 1.404460 2.167212 2.158036 0.000000 5 H 2.159846 3.088808 2.479424 1.089136 0.000000 6 C 2.420703 2.758034 3.394653 1.387061 2.143330 7 H 3.398482 3.833412 4.278874 2.143280 2.456642 8 C 2.802720 2.657247 3.879103 2.420747 3.398568 9 H 2.657731 2.098446 3.696830 2.758363 3.833670 10 H 3.878929 3.696359 4.950450 3.394616 4.278877 11 C 2.850227 2.898858 3.654812 3.032223 3.891849 12 H 3.535275 3.259965 4.351130 3.880724 4.834479 13 H 3.541474 3.791107 4.328809 3.342565 4.021778 14 C 2.040172 2.332855 2.521797 2.688644 3.415334 15 H 2.367981 3.031360 2.547430 2.780259 3.174433 16 H 2.355794 2.331596 2.579186 3.408335 4.155351 6 7 8 9 10 6 C 0.000000 7 H 1.089161 0.000000 8 C 1.404359 2.159734 0.000000 9 H 2.167296 3.088863 1.086651 0.000000 10 H 2.157967 2.479321 1.082589 1.810126 0.000000 11 C 2.689974 3.417038 2.041989 2.333419 2.523374 12 H 3.409381 4.157500 2.357618 2.330956 2.582353 13 H 2.781979 3.176712 2.368176 3.030381 2.546310 14 C 3.031874 3.891048 2.851814 2.901203 3.656021 15 H 3.340685 4.018727 3.541526 3.792587 4.327942 16 H 3.881485 4.834691 3.538722 3.264802 4.354567 11 12 13 14 15 11 C 0.000000 12 H 1.083524 0.000000 13 H 1.084012 1.818021 0.000000 14 C 1.413739 2.164015 2.161810 0.000000 15 H 2.161619 3.073557 2.474182 1.084087 0.000000 16 H 2.164026 2.481984 3.073366 1.083602 1.818069 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): 4.4258910 3.9387153 2.4888854 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 144.2417809932 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000201 -0.000010 0.000165 Rot= 1.000000 -0.000002 0.000051 0.000002 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) = 0.107272809826 A.U. after 15 cycles NFock= 14 Conv=0.18D-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=3.65D-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=1.08D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.37D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-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 -0.032933231 0.007979538 -0.007464263 2 1 0.002352944 -0.000884633 0.001120362 3 1 -0.000482610 0.000408741 -0.000364375 4 6 0.004094181 0.010467911 -0.005167329 5 1 0.001038518 -0.000455236 0.001252700 6 6 0.004001186 -0.010492378 -0.005170784 7 1 0.001049811 0.000448925 0.001258404 8 6 -0.033003238 -0.007761709 -0.007427738 9 1 0.002359318 0.000854318 0.001118511 10 1 -0.000494960 -0.000406948 -0.000358963 11 6 0.029593475 0.016214075 0.012071233 12 1 -0.001749801 -0.000633557 -0.000949041 13 1 -0.001768016 -0.000633536 -0.000548624 14 6 0.029478946 -0.016402375 0.012132089 15 1 -0.001765665 0.000635253 -0.000536718 16 1 -0.001770858 0.000661613 -0.000965463 ------------------------------------------------------------------- Cartesian Forces: Max 0.033003238 RMS 0.010530268 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 = 0.000013537 at pt 17 Maximum DWI gradient std dev = 0.010528493 at pt 13 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 0.52244 # 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 0.295618 -1.397784 0.502085 2 1 0 0.076010 -1.053665 1.509985 3 1 0 0.219185 -2.473254 0.398616 4 6 0 1.237063 -0.692565 -0.288335 5 1 0 1.833896 -1.238325 -1.017172 6 6 0 1.242113 0.683772 -0.288926 7 1 0 1.842666 1.224416 -1.018552 8 6 0 0.306478 1.396724 0.501266 9 1 0 0.084373 1.055377 1.509478 10 1 0 0.237234 2.472477 0.396178 11 6 0 -1.433762 0.719944 -0.230020 12 1 0 -2.040018 1.242790 0.500973 13 1 0 -1.348388 1.238507 -1.178747 14 6 0 -1.437708 -0.710839 -0.231153 15 1 0 -1.354665 -1.228000 -1.180943 16 1 0 -2.048360 -1.231412 0.497911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087432 0.000000 3 H 1.083135 1.808555 0.000000 4 C 1.417186 2.170804 2.163060 0.000000 5 H 2.167917 3.083955 2.477255 1.088699 0.000000 6 C 2.419592 2.759450 3.389086 1.376347 2.138927 7 H 3.403179 3.834609 4.279815 2.138876 2.462757 8 C 2.794530 2.659894 3.872323 2.419626 3.403255 9 H 2.660350 2.109058 3.701813 2.759733 3.834822 10 H 3.872150 3.701383 4.945764 3.389057 4.279829 11 C 2.830460 2.907356 3.650196 3.021902 3.889989 12 H 3.525313 3.281675 4.350110 3.886884 4.844368 13 H 3.532419 3.809494 4.326954 3.347601 4.035807 14 C 2.003485 2.332474 2.499602 2.675445 3.405798 15 H 2.363228 3.052592 2.553952 2.792936 3.192781 16 H 2.349879 2.359838 2.587236 3.420898 4.167425 6 7 8 9 10 6 C 0.000000 7 H 1.088722 0.000000 8 C 1.417081 2.167813 0.000000 9 H 2.170877 3.084008 1.087354 0.000000 10 H 2.163010 2.477202 1.083089 1.808584 0.000000 11 C 2.676768 3.407530 2.005304 2.333045 2.501144 12 H 3.421816 4.169476 2.351540 2.359077 2.590171 13 H 2.794675 3.195104 2.363484 3.051703 2.552894 14 C 3.021542 3.889224 2.832039 2.909647 3.651366 15 H 3.345717 4.032821 3.532478 3.810906 4.326081 16 H 3.887705 4.844671 3.528792 3.286521 4.353514 11 12 13 14 15 11 C 0.000000 12 H 1.084096 0.000000 13 H 1.084564 1.816543 0.000000 14 C 1.430789 2.171509 2.169300 0.000000 15 H 2.169100 3.066488 2.466516 1.084644 0.000000 16 H 2.171498 2.474218 3.066210 1.084171 1.816528 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): 4.4371365 3.9735545 2.5037728 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 144.3281912712 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000156 0.000000 0.000165 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) = 0.100344775438 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=2.87D-03 Max=3.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.65D-04 Max=4.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.38D-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=2.64D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.17D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.85D-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 -0.046266169 0.011583788 -0.011395308 2 1 0.003166680 -0.001250313 0.001419070 3 1 -0.000723286 0.000574151 -0.000535246 4 6 0.005036461 0.012403298 -0.006884159 5 1 0.001581891 -0.000718918 0.001896296 6 6 0.004933749 -0.012436033 -0.006880353 7 1 0.001594424 0.000710346 0.001901192 8 6 -0.046361270 -0.011287694 -0.011338358 9 1 0.003179561 0.001218823 0.001419115 10 1 -0.000739387 -0.000571952 -0.000531562 11 6 0.042070003 0.021832861 0.017427347 12 1 -0.002359696 -0.000964043 -0.001329964 13 1 -0.002328680 -0.000960617 -0.000671761 14 6 0.041909277 -0.022095419 0.017504597 15 1 -0.002313902 0.000965606 -0.000658915 16 1 -0.002379656 0.000996116 -0.001341989 ------------------------------------------------------------------- Cartesian Forces: Max 0.046361270 RMS 0.014745884 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 = 0.000021075 at pt 28 Maximum DWI gradient std dev = 0.006486369 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 0.78367 # 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 0.278169 -1.393356 0.497591 2 1 0 0.089729 -1.059145 1.516241 3 1 0 0.215708 -2.470685 0.396104 4 6 0 1.238827 -0.688225 -0.290859 5 1 0 1.841257 -1.241739 -1.008401 6 6 0 1.243841 0.679420 -0.291447 7 1 0 1.850081 1.227790 -1.009762 8 6 0 0.288991 1.392406 0.496794 9 1 0 0.098153 1.060728 1.515738 10 1 0 0.233685 2.469918 0.393679 11 6 0 -1.417781 0.727964 -0.223353 12 1 0 -2.050402 1.238439 0.495278 13 1 0 -1.358354 1.234152 -1.181720 14 6 0 -1.421788 -0.718957 -0.224458 15 1 0 -1.364554 -1.223622 -1.183860 16 1 0 -2.058823 -1.226924 0.492169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088510 0.000000 3 H 1.083900 1.806383 0.000000 4 C 1.428890 2.173388 2.166992 0.000000 5 H 2.175831 3.078150 2.474945 1.088194 0.000000 6 C 2.418988 2.760855 3.384220 1.367655 2.135832 7 H 3.407848 3.835310 4.280929 2.135783 2.469545 8 C 2.785784 2.662533 3.865098 2.419011 3.407912 9 H 2.662998 2.119890 3.706518 2.761117 3.835498 10 H 3.864928 3.706098 4.940637 3.384195 4.280948 11 C 2.809983 2.914195 3.644635 3.011264 3.888104 12 H 3.514057 3.301730 4.347722 3.892181 4.853590 13 H 3.521661 3.825592 4.323542 3.351793 4.049393 14 C 1.966220 2.330331 2.476901 2.661620 3.396370 15 H 2.356825 3.071243 2.559039 2.803871 3.210660 16 H 2.342918 2.386032 2.594159 3.431884 4.178822 6 7 8 9 10 6 C 0.000000 7 H 1.088215 0.000000 8 C 1.428780 2.175733 0.000000 9 H 2.173457 3.078200 1.088429 0.000000 10 H 2.166956 2.474928 1.083847 1.806434 0.000000 11 C 2.662935 3.398115 1.968036 2.330928 2.478401 12 H 3.432707 4.180793 2.344455 2.385207 2.596905 13 H 2.805661 3.213047 2.357159 3.070468 2.558044 14 C 3.010901 3.887371 2.811552 2.916468 3.645766 15 H 3.349880 4.046432 3.521706 3.826957 4.322642 16 H 3.893044 4.853963 3.517548 3.306598 4.351084 11 12 13 14 15 11 C 0.000000 12 H 1.085000 0.000000 13 H 1.085462 1.814186 0.000000 14 C 1.446927 2.178204 2.176008 0.000000 15 H 2.175797 3.058044 2.457782 1.085547 0.000000 16 H 2.178185 2.465379 3.057688 1.085080 1.814137 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): 4.4498138 4.0108228 2.5191291 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 144.4358981862 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000110 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) = 0.915665865951E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=2.51D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-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=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.11D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.89D-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 -0.054768439 0.014422526 -0.014816089 2 1 0.003494110 -0.001472659 0.001366117 3 1 -0.000993588 0.000722833 -0.000703471 4 6 0.004854986 0.011827259 -0.007528031 5 1 0.001971098 -0.000932170 0.002426530 6 6 0.004760229 -0.011860733 -0.007521200 7 1 0.001984726 0.000921685 0.002431260 8 6 -0.054897494 -0.014081501 -0.014749002 9 1 0.003511726 0.001441163 0.001368007 10 1 -0.001012518 -0.000719618 -0.000700932 11 6 0.050625034 0.024325965 0.021305143 12 1 -0.002517720 -0.001255008 -0.001553052 13 1 -0.002465158 -0.001249376 -0.000583850 14 6 0.050429839 -0.024634591 0.021392429 15 1 -0.002442527 0.001254105 -0.000569479 16 1 -0.002534305 0.001290121 -0.001564381 ------------------------------------------------------------------- Cartesian Forces: Max 0.054897494 RMS 0.017444870 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 = 0.000018802 at pt 45 Maximum DWI gradient std dev = 0.004523453 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.04488 # 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 0.260682 -1.388645 0.492623 2 1 0 0.102400 -1.064605 1.521114 3 1 0 0.211595 -2.467875 0.393257 4 6 0 1.240199 -0.684813 -0.293161 5 1 0 1.848939 -1.245454 -0.998883 6 6 0 1.245186 0.675998 -0.293747 7 1 0 1.857814 1.231464 -1.000228 8 6 0 0.271459 1.387803 0.491847 9 1 0 0.110893 1.066076 1.520621 10 1 0 0.229500 2.467122 0.390840 11 6 0 -1.401465 0.735456 -0.216437 12 1 0 -2.059527 1.233599 0.489650 13 1 0 -1.367092 1.229314 -1.183743 14 6 0 -1.405536 -0.726547 -0.217516 15 1 0 -1.373202 -1.218769 -1.185828 16 1 0 -2.068005 -1.221956 0.486503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089885 0.000000 3 H 1.084906 1.803649 0.000000 4 C 1.439545 2.174953 2.169910 0.000000 5 H 2.183496 3.071399 2.472502 1.087625 0.000000 6 C 2.418755 2.762132 3.379974 1.360819 2.133942 7 H 3.412390 3.835437 4.282167 2.133896 2.476934 8 C 2.776469 2.665009 3.857403 2.418765 3.412441 9 H 2.665497 2.130699 3.710782 2.762381 3.835606 10 H 3.857236 3.710360 4.935030 3.379950 4.282188 11 C 2.788782 2.919060 3.637997 3.000240 3.886046 12 H 3.501364 3.319577 4.343755 3.896317 4.861846 13 H 3.509069 3.838974 4.318379 3.354845 4.062205 14 C 1.928459 2.326153 2.453646 2.647145 3.386946 15 H 2.348538 3.086859 2.562295 2.812796 3.227669 16 H 2.334654 2.409531 2.599536 3.441019 4.189197 6 7 8 9 10 6 C 0.000000 7 H 1.087645 0.000000 8 C 1.439433 2.183403 0.000000 9 H 2.175020 3.071443 1.089801 0.000000 10 H 2.169886 2.472514 1.084847 1.803718 0.000000 11 C 2.648448 3.388696 1.930259 2.326781 2.455097 12 H 3.441767 4.191098 2.336083 2.408670 2.602112 13 H 2.814649 3.230125 2.348951 3.086207 2.561364 14 C 2.999878 3.885345 2.790338 2.921331 3.639088 15 H 3.352895 4.059256 3.509091 3.840302 4.317444 16 H 3.897211 4.862273 3.504848 3.324468 4.347065 11 12 13 14 15 11 C 0.000000 12 H 1.086163 0.000000 13 H 1.086627 1.811002 0.000000 14 C 1.462009 2.184024 2.181850 0.000000 15 H 2.181631 3.048340 2.448092 1.086718 0.000000 16 H 2.184001 2.455572 3.047905 1.086249 1.810925 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): 4.4642800 4.0508237 2.5351082 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 144.5685658517 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000063 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) = 0.816881949492E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=9.52D-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=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-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=5.69D-08 Max=3.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.53D-09 Max=5.89D-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 -0.059448625 0.016521143 -0.017656467 2 1 0.003452413 -0.001570516 0.001101478 3 1 -0.001273191 0.000847634 -0.000865143 4 6 0.003959145 0.010009460 -0.007431903 5 1 0.002214510 -0.001090652 0.002843099 6 6 0.003880105 -0.010037931 -0.007423386 7 1 0.002228786 0.001079056 0.002847850 8 6 -0.059615107 -0.016163368 -0.017587973 9 1 0.003472917 0.001540868 0.001104334 10 1 -0.001294177 -0.000843280 -0.000863293 11 6 0.055955946 0.024556653 0.023922878 12 1 -0.002348460 -0.001482131 -0.001632463 13 1 -0.002292485 -0.001475708 -0.000372272 14 6 0.055734804 -0.024887141 0.024013305 15 1 -0.002265271 0.001478243 -0.000357370 16 1 -0.002361311 0.001517672 -0.001642675 ------------------------------------------------------------------- Cartesian Forces: Max 0.059615107 RMS 0.018982476 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 = 0.000013980 at pt 45 Maximum DWI gradient std dev = 0.003299096 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.30609 # 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 0.243212 -1.383680 0.487191 2 1 0 0.113810 -1.069956 1.524582 3 1 0 0.206766 -2.464832 0.390028 4 6 0 1.241177 -0.682189 -0.295240 5 1 0 1.856835 -1.249427 -0.988623 6 6 0 1.246144 0.673367 -0.295824 7 1 0 1.865760 1.235397 -0.989951 8 6 0 0.253936 1.382940 0.486434 9 1 0 0.122376 1.071330 1.524100 10 1 0 0.224597 2.464095 0.387616 11 6 0 -1.384865 0.742391 -0.209290 12 1 0 -2.067193 1.228345 0.484236 13 1 0 -1.374413 1.224059 -1.184800 14 6 0 -1.389002 -0.733578 -0.210343 15 1 0 -1.380425 -1.213508 -1.186832 16 1 0 -2.075711 -1.216581 0.481057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091489 0.000000 3 H 1.086121 1.800426 0.000000 4 C 1.449214 2.175562 2.171961 0.000000 5 H 2.190851 3.063746 2.469942 1.087002 0.000000 6 C 2.418765 2.763192 3.376239 1.355565 2.133085 7 H 3.416749 3.834951 4.283491 2.133040 2.484840 8 C 2.766641 2.667224 3.849269 2.418764 3.416787 9 H 2.667744 2.141303 3.714523 2.763430 3.835106 10 H 3.849108 3.714092 4.928959 3.376215 4.283512 11 C 2.766929 2.921804 3.630254 2.988798 3.883725 12 H 3.487213 3.334858 4.338124 3.899107 4.868949 13 H 3.494648 3.849423 4.311395 3.356547 4.074013 14 C 1.890320 2.319819 2.429848 2.632051 3.377466 15 H 2.338271 3.099212 2.563489 2.819580 3.243521 16 H 2.324944 2.429907 2.603098 3.448182 4.198328 6 7 8 9 10 6 C 0.000000 7 H 1.087021 0.000000 8 C 1.449102 2.190767 0.000000 9 H 2.175627 3.063782 1.091403 0.000000 10 H 2.171947 2.469981 1.086057 1.800510 0.000000 11 C 2.633336 3.379209 1.892090 2.320478 2.431240 12 H 3.448869 4.200167 2.326273 2.429029 2.605516 13 H 2.821499 3.246046 2.338757 3.098684 2.562618 14 C 2.988444 3.883057 2.768464 2.924081 3.631304 15 H 3.354558 4.071071 3.494639 3.850721 4.310423 16 H 3.900021 4.869421 3.490672 3.339770 4.341373 11 12 13 14 15 11 C 0.000000 12 H 1.087521 0.000000 13 H 1.087995 1.807109 0.000000 14 C 1.475975 2.188955 2.186807 0.000000 15 H 2.186584 3.037559 2.437576 1.088090 0.000000 16 H 2.188930 2.444942 3.037041 1.087609 1.807011 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): 4.4807152 4.0936538 2.5517760 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 144.7279123770 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000016 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 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) = 0.712447549331E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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=5.66D-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= 30 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.27D-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 -0.061374355 0.017897601 -0.019864179 2 1 0.003175909 -0.001579148 0.000743717 3 1 -0.001536418 0.000939873 -0.001013772 4 6 0.002746496 0.007911904 -0.006936951 5 1 0.002342341 -0.001198118 0.003163165 6 6 0.002683663 -0.007932628 -0.006927123 7 1 0.002356791 0.001186115 0.003168059 8 6 -0.061579092 -0.017543404 -0.019801480 9 1 0.003197586 0.001552491 0.000746700 10 1 -0.001558812 -0.000934516 -0.001012359 11 6 0.058808387 0.023443736 0.025534039 12 1 -0.001988040 -0.001639599 -0.001598749 13 1 -0.001936083 -0.001635862 -0.000114779 14 6 0.058566009 -0.023777691 0.025621350 15 1 -0.001906990 0.001635459 -0.000100239 16 1 -0.001997393 0.001673789 -0.001607397 ------------------------------------------------------------------- Cartesian Forces: Max 0.061579092 RMS 0.019696639 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 = 0.000010173 at pt 45 Maximum DWI gradient std dev = 0.002472663 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.56731 # 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 0.225808 -1.378507 0.481321 2 1 0 0.123845 -1.075146 1.526702 3 1 0 0.201194 -2.461585 0.386382 4 6 0 1.241777 -0.680198 -0.297110 5 1 0 1.864871 -1.253618 -0.977607 6 6 0 1.246728 0.671371 -0.297691 7 1 0 1.873845 1.239547 -0.978918 8 6 0 0.236468 1.377866 0.480580 9 1 0 0.132483 1.076437 1.526230 10 1 0 0.218947 2.460867 0.383974 11 6 0 -1.368037 0.748770 -0.201932 12 1 0 -2.073316 1.222751 0.479162 13 1 0 -1.380228 1.218448 -1.184940 14 6 0 -1.372245 -0.740051 -0.202962 15 1 0 -1.386143 -1.207903 -1.186924 16 1 0 -2.081862 -1.210876 0.475957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093273 0.000000 3 H 1.087509 1.796809 0.000000 4 C 1.458007 2.175327 2.173319 0.000000 5 H 2.197861 3.055255 2.467280 1.086339 0.000000 6 C 2.418913 2.763982 3.372909 1.351578 2.133066 7 H 3.420897 3.833854 4.284879 2.133025 2.493182 8 C 2.756394 2.669143 3.840769 2.418900 3.420923 9 H 2.669700 2.151601 3.717738 2.764213 3.833996 10 H 3.840615 3.717292 4.922485 3.372884 4.284900 11 C 2.744537 2.922424 3.621461 2.976934 3.881098 12 H 3.471674 3.347416 4.330859 3.900468 4.874822 13 H 3.478499 3.856918 4.302627 3.356786 4.084699 14 C 1.851929 2.311344 2.405559 2.616402 3.367899 15 H 2.326055 3.108287 2.562547 2.824217 3.258065 16 H 2.313757 2.446964 2.604735 3.453379 4.206111 6 7 8 9 10 6 C 0.000000 7 H 1.086357 0.000000 8 C 1.457897 2.197787 0.000000 9 H 2.175387 3.055277 1.093187 0.000000 10 H 2.173314 2.467343 1.087443 1.796906 0.000000 11 C 2.617662 3.369624 1.853651 2.312028 2.406882 12 H 3.454013 4.207892 2.314987 2.446080 2.607003 13 H 2.826199 3.260657 2.326602 3.107878 2.561730 14 C 2.976593 3.880466 2.746045 2.924712 3.622467 15 H 3.354760 4.081764 3.478453 3.858191 4.301617 16 H 3.901396 4.875331 3.475091 3.352342 4.334037 11 12 13 14 15 11 C 0.000000 12 H 1.089020 0.000000 13 H 1.089519 1.802671 0.000000 14 C 1.488828 2.193031 2.190905 0.000000 15 H 2.190686 3.025910 2.426359 1.089615 0.000000 16 H 2.193010 2.433644 3.025307 1.089111 1.802556 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): 4.4991565 4.1392688 2.5691318 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 144.9141032404 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000001 0.000142 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) = 0.606152826288E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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=2.58D-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=1.12D-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=1.89D-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 -0.061236158 0.018571355 -0.021407534 2 1 0.002767326 -0.001529911 0.000369143 3 1 -0.001762274 0.000994324 -0.001144712 4 6 0.001463974 0.006002614 -0.006255828 5 1 0.002381843 -0.001259948 0.003401678 6 6 0.001414354 -0.006014836 -0.006244758 7 1 0.002395999 0.001248107 0.003406822 8 6 -0.061478305 -0.018235778 -0.021356630 9 1 0.002788692 0.001506758 0.000371553 10 1 -0.001785526 -0.000988269 -0.001143620 11 6 0.059673716 0.021577324 0.026303332 12 1 -0.001537510 -0.001730389 -0.001482001 13 1 -0.001491796 -0.001734656 0.000137962 14 6 0.059412613 -0.021900269 0.026381969 15 1 -0.001462998 0.001731361 0.000151433 16 1 -0.001543948 0.001762215 -0.001488809 ------------------------------------------------------------------- Cartesian Forces: Max 0.061478305 RMS 0.019787548 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= -0.0038734088 Current lowest Hessian eigenvalue = 0.0003228045 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007926 at pt 45 Maximum DWI gradient std dev = 0.001965142 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.82853 # 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 0.208511 -1.373185 0.475046 2 1 0 0.132474 -1.080168 1.527576 3 1 0 0.194883 -2.458182 0.382288 4 6 0 1.242021 -0.678693 -0.298790 5 1 0 1.873007 -1.257996 -0.965795 6 6 0 1.246958 0.669864 -0.299367 7 1 0 1.882028 1.243886 -0.967089 8 6 0 0.219097 1.372635 0.474318 9 1 0 0.141182 1.081386 1.527113 10 1 0 0.212556 2.457485 0.379883 11 6 0 -1.351038 0.754615 -0.194388 12 1 0 -2.077898 1.216886 0.474523 13 1 0 -1.384536 1.212529 -1.184251 14 6 0 -1.355323 -0.745985 -0.195397 15 1 0 -1.390355 -1.201997 -1.186190 16 1 0 -2.086464 -1.204906 0.471298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095198 0.000000 3 H 1.089041 1.792904 0.000000 4 C 1.466044 2.174371 2.174154 0.000000 5 H 2.204504 3.045977 2.464523 1.085648 0.000000 6 C 2.419119 2.764491 3.369895 1.348566 2.133708 7 H 3.424832 3.832169 4.286326 2.133669 2.501899 8 C 2.745841 2.670786 3.831999 2.419094 3.424846 9 H 2.671384 2.161571 3.720490 2.764714 3.832299 10 H 3.831854 3.720027 4.915700 3.369868 4.286345 11 C 2.721739 2.921026 3.611716 2.964662 3.878161 12 H 3.454870 3.357249 4.322055 3.900396 4.879468 13 H 3.460777 3.861578 4.292170 3.355527 4.094240 14 C 1.813408 2.300838 2.380856 2.600271 3.358241 15 H 2.312009 3.114222 2.559512 2.826788 3.271275 16 H 2.301139 2.460684 2.604451 3.456696 4.212536 6 7 8 9 10 6 C 0.000000 7 H 1.085664 0.000000 8 C 1.465938 2.204443 0.000000 9 H 2.174424 3.045980 1.095114 0.000000 10 H 2.174157 2.464608 1.088972 1.793008 0.000000 11 C 2.601497 3.359936 1.815059 2.301535 2.382096 12 H 3.457283 4.214260 2.302269 2.459801 2.606573 13 H 2.828828 3.273925 2.312601 3.113921 2.558737 14 C 2.964339 3.877569 2.723210 2.923329 3.612674 15 H 3.353467 4.091313 3.460688 3.862830 4.291122 16 H 3.901332 4.880007 3.458228 3.362184 4.325154 11 12 13 14 15 11 C 0.000000 12 H 1.090625 0.000000 13 H 1.091162 1.797860 0.000000 14 C 1.500607 2.196308 2.194188 0.000000 15 H 2.193980 3.013582 2.414534 1.091258 0.000000 16 H 2.196295 2.421809 3.012895 1.090715 1.797733 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): 4.5195409 4.1875459 2.5871297 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 145.1263166088 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000001 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) = 0.500945291089E-01 A.U. after 13 cycles NFock= 12 Conv=0.17D-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=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-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 -0.059407348 0.018556130 -0.022260583 2 1 0.002298835 -0.001447251 0.000023278 3 1 -0.001935243 0.001007810 -0.001254939 4 6 0.000246744 0.004436167 -0.005500686 5 1 0.002353530 -0.001281196 0.003567369 6 6 0.000206188 -0.004440303 -0.005488421 7 1 0.002366945 0.001269985 0.003572838 8 6 -0.059684485 -0.018251026 -0.022226412 9 1 0.002318671 0.001427671 0.000024569 10 1 -0.001958848 -0.001001469 -0.001254120 11 6 0.058818584 0.019278169 0.026314124 12 1 -0.001065940 -0.001760460 -0.001307611 13 1 -0.001027503 -0.001779329 0.000355906 14 6 0.058540785 -0.019578091 0.026379377 15 1 -0.001000696 0.001773703 0.000367799 16 1 -0.001070218 0.001789488 -0.001312490 ------------------------------------------------------------------- Cartesian Forces: Max 0.059684485 RMS 0.019352168 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 = 0.000006789 at pt 67 Maximum DWI gradient std dev = 0.001659181 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 2.08976 # 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 0.191358 -1.367774 0.468399 2 1 0 0.139731 -1.085054 1.527327 3 1 0 0.187845 -2.454678 0.377697 4 6 0 1.241930 -0.677551 -0.300302 5 1 0 1.881244 -1.262546 -0.953103 6 6 0 1.246856 0.668721 -0.300875 7 1 0 1.890312 1.248398 -0.954377 8 6 0 0.201858 1.367310 0.467677 9 1 0 0.148505 1.086209 1.526867 10 1 0 0.205436 2.454003 0.375295 11 6 0 -1.333917 0.759947 -0.186677 12 1 0 -2.081000 1.210792 0.470391 13 1 0 -1.387393 1.206316 -1.182836 14 6 0 -1.338287 -0.751402 -0.187669 15 1 0 -1.393124 -1.195807 -1.184735 16 1 0 -2.089579 -1.198715 0.467153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097236 0.000000 3 H 1.090688 1.788808 0.000000 4 C 1.473434 2.172815 2.174617 0.000000 5 H 2.210759 3.035936 2.461668 1.084939 0.000000 6 C 2.419333 2.764738 3.367134 1.346281 2.134864 7 H 3.428570 3.829933 4.287842 2.134828 2.510961 8 C 2.735104 2.672228 3.823073 2.419296 3.428571 9 H 2.672868 2.171280 3.722905 2.764954 3.830051 10 H 3.822938 3.722421 4.908714 3.367103 4.287857 11 C 2.698664 2.917786 3.601124 2.951999 3.874939 12 H 3.436949 3.364472 4.311835 3.898931 4.882942 13 H 3.441653 3.863608 4.280131 3.352784 4.102688 14 C 1.774867 2.288465 2.355816 2.583729 3.348513 15 H 2.296303 3.117241 2.554489 2.827422 3.283229 16 H 2.287195 2.471177 2.602327 3.458258 4.217658 6 7 8 9 10 6 C 0.000000 7 H 1.084954 0.000000 8 C 1.473336 2.210714 0.000000 9 H 2.172858 3.035913 1.097154 0.000000 10 H 2.174625 2.461772 1.090619 1.788916 0.000000 11 C 2.584909 3.350164 1.776422 2.289160 2.356957 12 H 3.458803 4.219324 2.288218 2.470294 2.604305 13 H 2.829511 3.285927 2.296918 3.117034 2.553742 14 C 2.951699 3.874389 2.700085 2.920101 3.602031 15 H 3.350696 4.099774 3.441511 3.864841 4.279042 16 H 3.899870 4.883507 3.440228 3.369405 4.314845 11 12 13 14 15 11 C 0.000000 12 H 1.092306 0.000000 13 H 1.092904 1.792838 0.000000 14 C 1.511355 2.198834 2.196686 0.000000 15 H 2.196497 3.000722 2.402130 1.092998 0.000000 16 H 2.198835 2.409525 2.999950 1.092392 1.792705 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): 4.5417509 4.2383378 2.6056981 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 145.3632551825 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000001 0.000182 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) = 0.399410067546E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-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 -0.056050812 0.017849901 -0.022389792 2 1 0.001820413 -0.001349590 -0.000267460 3 1 -0.002043765 0.000978048 -0.001342338 4 6 -0.000830987 0.003216963 -0.004724533 5 1 0.002271835 -0.001265283 0.003662988 6 6 -0.000866610 -0.003214104 -0.004711246 7 1 0.002284056 0.001255084 0.003668833 8 6 -0.056358294 -0.017585150 -0.022376081 9 1 0.001837772 0.001333345 -0.000267661 10 1 -0.002067223 -0.000971871 -0.001341777 11 6 0.056347492 0.016700214 0.025590669 12 1 -0.000619792 -0.001735874 -0.001095926 13 1 -0.000590552 -0.001776421 0.000522150 14 6 0.056056152 -0.016966675 0.025638962 15 1 -0.000566990 0.001769330 0.000532126 16 1 -0.000622695 0.001762083 -0.001098913 ------------------------------------------------------------------- Cartesian Forces: Max 0.056358294 RMS 0.018423492 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 = 0.000006506 at pt 29 Maximum DWI gradient std dev = 0.001487922 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 2.35099 # 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 0.174387 -1.362346 0.461399 2 1 0 0.145699 -1.089888 1.526077 3 1 0 0.180082 -2.451138 0.372528 4 6 0 1.241519 -0.676674 -0.301664 5 1 0 1.889633 -1.267271 -0.939376 6 6 0 1.246435 0.667847 -0.302233 7 1 0 1.898744 1.253086 -0.940628 8 6 0 0.184786 1.361957 0.460678 9 1 0 0.154531 1.090987 1.525614 10 1 0 0.197585 2.450485 0.370127 11 6 0 -1.316721 0.764778 -0.178810 12 1 0 -2.082712 1.204486 0.466822 13 1 0 -1.388895 1.199790 -1.180801 14 6 0 -1.321183 -0.756310 -0.179790 15 1 0 -1.394545 -1.189307 -1.182665 16 1 0 -2.091302 -1.192315 0.463576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099361 0.000000 3 H 1.092428 1.784618 0.000000 4 C 1.480264 2.170761 2.174834 0.000000 5 H 2.216591 3.025100 2.458698 1.084220 0.000000 6 C 2.419525 2.764772 3.364591 1.344530 2.136431 7 H 3.432137 3.827182 4.289458 2.136397 2.520374 8 C 2.724323 2.673602 3.814117 2.419477 3.432127 9 H 2.674283 2.180893 3.725173 2.764980 3.827288 10 H 3.813993 3.724668 4.901655 3.364554 4.289468 11 C 2.675430 2.912918 3.589778 2.938957 3.871483 12 H 3.418062 3.369271 4.300316 3.896132 4.885335 13 H 3.421288 3.863262 4.266590 3.348594 4.110161 14 C 1.736414 2.274423 2.330513 2.566834 3.338771 15 H 2.279130 3.117614 2.547604 2.826267 3.294099 16 H 2.272061 2.478623 2.598482 3.458204 4.221580 6 7 8 9 10 6 C 0.000000 7 H 1.084233 0.000000 8 C 1.480176 2.216565 0.000000 9 H 2.170789 3.025046 1.099285 0.000000 10 H 2.174845 2.458817 1.092363 1.784724 0.000000 11 C 2.567955 3.340363 1.737841 2.275095 2.331537 12 H 3.458705 4.223182 2.272967 2.477737 2.600311 13 H 2.828393 3.296831 2.279742 3.117480 2.546867 14 C 2.938686 3.870979 2.676789 2.915244 3.590627 15 H 3.346484 4.107264 3.421084 3.864473 4.265457 16 H 3.897069 4.885923 3.421241 3.374191 4.303223 11 12 13 14 15 11 C 0.000000 12 H 1.094041 0.000000 13 H 1.094728 1.787754 0.000000 14 C 1.521095 2.200626 2.198394 0.000000 15 H 2.198233 2.987412 2.389105 1.094818 0.000000 16 H 2.200647 2.396819 2.986556 1.094122 1.787621 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): 4.5656440 4.2915043 2.6247487 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 145.6234676210 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000001 0.000204 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) = 0.304064803197E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=2.11D-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=6.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.10D-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=1.32D-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 -0.051195015 0.016430436 -0.021747972 2 1 0.001367026 -0.001250777 -0.000487968 3 1 -0.002078346 0.000902823 -0.001405148 4 6 -0.001722527 0.002292008 -0.003947314 5 1 0.002146369 -0.001213249 0.003685531 6 6 -0.001756862 -0.002283702 -0.003933365 7 1 0.002156926 0.001204377 0.003691764 8 6 -0.051524664 -0.016214364 -0.021756776 9 1 0.001381240 0.001237431 -0.000489855 10 1 -0.002101106 -0.000897254 -0.001404826 11 6 0.052249394 0.013902519 0.024115134 12 1 -0.000230875 -0.001660925 -0.000862673 13 1 -0.000214237 -0.001729969 0.000627480 14 6 0.051950550 -0.014126368 0.024144516 15 1 -0.000194756 0.001722453 0.000635370 16 1 -0.000233116 0.001684562 -0.000863899 ------------------------------------------------------------------- Cartesian Forces: Max 0.052249394 RMS 0.016994953 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 = 0.000006747 at pt 29 Maximum DWI gradient std dev = 0.001430503 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 2.61223 # 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 0.157642 -1.356986 0.454052 2 1 0 0.150491 -1.094825 1.523932 3 1 0 0.171557 -2.447641 0.366627 4 6 0 1.240793 -0.675991 -0.302892 5 1 0 1.898290 -1.272195 -0.924342 6 6 0 1.245697 0.667166 -0.303456 7 1 0 1.907441 1.257976 -0.925568 8 6 0 0.167924 1.356663 0.453324 9 1 0 0.159375 1.095874 1.523459 10 1 0 0.188969 2.447009 0.364227 11 6 0 -1.299492 0.769094 -0.170793 12 1 0 -2.083136 1.197948 0.463871 13 1 0 -1.389158 1.192880 -1.178245 14 6 0 -1.304059 -0.760696 -0.171766 15 1 0 -1.394736 -1.182426 -1.180079 16 1 0 -2.091736 -1.185683 0.460623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101555 0.000000 3 H 1.094242 1.780424 0.000000 4 C 1.486585 2.168287 2.174918 0.000000 5 H 2.221940 3.013355 2.455582 1.083495 0.000000 6 C 2.419684 2.764677 3.362263 1.343166 2.138340 7 H 3.435574 3.823950 4.291230 2.138310 2.530187 8 C 2.713668 2.675126 3.805294 2.419627 3.435553 9 H 2.675847 2.190718 3.727588 2.764875 3.824044 10 H 3.805184 3.727061 4.894682 3.362218 4.291231 11 C 2.652148 2.906671 3.577736 2.925538 3.867882 12 H 3.398362 3.371887 4.287588 3.892053 4.886767 13 H 3.399823 3.860812 4.251571 3.342987 4.116840 14 C 1.698169 2.258926 2.305014 2.549636 3.329120 15 H 2.260693 3.115618 2.538964 2.823464 3.304161 16 H 2.255901 2.483237 2.593043 3.456659 4.224443 6 7 8 9 10 6 C 0.000000 7 H 1.083506 0.000000 8 C 1.486511 2.221937 0.000000 9 H 2.168296 3.013262 1.101487 0.000000 10 H 2.174928 2.455711 1.094182 1.780522 0.000000 11 C 2.550681 3.330633 1.699432 2.259550 2.305897 12 H 3.457115 4.225973 2.256673 2.482338 2.594714 13 H 2.825613 3.306909 2.261271 3.115536 2.538216 14 C 2.925301 3.867426 2.653428 2.909000 3.578518 15 H 3.340860 4.113966 3.399542 3.861999 4.250388 16 H 3.892984 4.887373 3.401418 3.376777 4.290379 11 12 13 14 15 11 C 0.000000 12 H 1.095815 0.000000 13 H 1.096628 1.782743 0.000000 14 C 1.529798 2.201654 2.199251 0.000000 15 H 2.199128 2.973659 2.375314 1.096711 0.000000 16 H 2.201701 2.383648 2.972720 1.095885 1.782617 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): 4.5910658 4.3469320 2.6441748 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 145.9055059621 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000178 0.000000 0.000293 Rot= 1.000000 0.000001 0.000229 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) = 0.217537345157E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=2.00D-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=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.96D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.83D-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 -0.044785349 0.014255976 -0.020274036 2 1 0.000963773 -0.001161477 -0.000629207 3 1 -0.002029398 0.000779619 -0.001441388 4 6 -0.002387275 0.001594622 -0.003169298 5 1 0.001982478 -0.001122688 0.003625343 6 6 -0.002423262 -0.001582828 -0.003155271 7 1 0.001990864 0.001115402 0.003631912 8 6 -0.045123449 -0.014095069 -0.020304916 9 1 0.000974466 0.001150473 -0.000632767 10 1 -0.002050791 -0.000775048 -0.001441252 11 6 0.046430243 0.010896705 0.021839734 12 1 0.000077985 -0.001536771 -0.000619871 13 1 0.000076974 -0.001639960 0.000667056 14 6 0.046134956 -0.011070316 0.021850632 15 1 0.000091928 0.001633134 0.000672865 16 1 0.000075858 0.001558226 -0.000619534 ------------------------------------------------------------------- Cartesian Forces: Max 0.046430243 RMS 0.015035530 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 = 0.000007281 at pt 19 Maximum DWI gradient std dev = 0.001508849 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 2.87347 # 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 0.141193 -1.351825 0.446332 2 1 0 0.154257 -1.100147 1.520970 3 1 0 0.162169 -2.444304 0.359705 4 6 0 1.239739 -0.675446 -0.303994 5 1 0 1.907451 -1.277368 -0.907525 6 6 0 1.244627 0.666627 -0.304553 7 1 0 1.916637 1.263117 -0.908719 8 6 0 0.151340 1.351555 0.445588 9 1 0 0.163183 1.101148 1.520479 10 1 0 0.179483 2.443690 0.357305 11 6 0 -1.282290 0.772838 -0.162613 12 1 0 -2.082367 1.191111 0.461621 13 1 0 -1.388311 1.185444 -1.175255 14 6 0 -1.286972 -0.764499 -0.163585 15 1 0 -1.393828 -1.175017 -1.177064 16 1 0 -2.090980 -1.178748 0.458378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103793 0.000000 3 H 1.096109 1.776333 0.000000 4 C 1.492408 2.165441 2.174974 0.000000 5 H 2.226688 3.000447 2.452268 1.082773 0.000000 6 C 2.419823 2.764585 3.360185 1.342082 2.140566 7 H 3.438937 3.820260 4.293253 2.140539 2.540502 8 C 2.703399 2.677181 3.796846 2.419756 3.438906 9 H 2.677937 2.201313 3.730633 2.764771 3.820341 10 H 3.796752 3.730085 4.888025 3.360129 4.293243 11 C 2.628937 2.899343 3.565008 2.911726 3.864283 12 H 3.378014 3.372620 4.273707 3.886720 4.887391 13 H 3.377374 3.856561 4.234992 3.335963 4.123004 14 C 1.660303 2.242214 2.279383 2.532176 3.319761 15 H 2.241198 3.111521 2.528611 2.819132 3.313845 16 H 2.238905 2.485230 2.586126 3.453725 4.226448 6 7 8 9 10 6 C 0.000000 7 H 1.082781 0.000000 8 C 1.492352 2.226711 0.000000 9 H 2.165426 3.000306 1.103736 0.000000 10 H 2.174981 2.452401 1.096059 1.776417 0.000000 11 C 2.533128 3.321172 1.661360 2.242761 2.280097 12 H 3.454128 4.227890 2.239520 2.484304 2.587625 13 H 2.821286 3.316588 2.241707 3.111465 2.527825 14 C 2.911526 3.863879 2.630118 2.901664 3.565711 15 H 3.333823 4.120157 3.376998 3.857713 4.233750 16 H 3.887640 4.888011 3.380916 3.377459 4.276362 11 12 13 14 15 11 C 0.000000 12 H 1.097608 0.000000 13 H 1.098603 1.777951 0.000000 14 C 1.537344 2.201805 2.199095 0.000000 15 H 2.199021 2.959382 2.360468 1.098674 0.000000 16 H 2.201884 2.369876 2.958361 1.097665 1.777837 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): 4.6178375 4.4045381 2.6638258 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 146.2078403827 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000001 0.000260 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) = 0.142664217684E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=8.91D-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=6.71D-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=8.36D-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 -0.036730473 0.011272653 -0.017898497 2 1 0.000629632 -0.001090420 -0.000685382 3 1 -0.001884517 0.000605802 -0.001448098 4 6 -0.002773349 0.001061724 -0.002375770 5 1 0.001780810 -0.000985976 0.003462983 6 6 -0.002813002 -0.001048879 -0.002362534 7 1 0.001786476 0.000980465 0.003469729 8 6 -0.037055042 -0.011170523 -0.017947258 9 1 0.000636771 0.001081135 -0.000690336 10 1 -0.001903654 -0.000602504 -0.001448026 11 6 0.038743960 0.007687609 0.018698931 12 1 0.000288813 -0.001359812 -0.000377059 13 1 0.000262892 -0.001500347 0.000638786 14 6 0.038470891 -0.007805705 0.018695203 15 1 0.000273274 0.001495313 0.000642738 16 1 0.000286520 0.001379465 -0.000375407 ------------------------------------------------------------------- Cartesian Forces: Max 0.038743960 RMS 0.012503377 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 = 0.000007990 at pt 19 Maximum DWI gradient std dev = 0.001814129 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.13470 # 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 0.125175 -1.347108 0.438152 2 1 0 0.157198 -1.106425 1.517217 3 1 0 0.151692 -2.441336 0.351149 4 6 0 1.238317 -0.675003 -0.304951 5 1 0 1.917592 -1.282865 -0.888021 6 6 0 1.243184 0.666190 -0.305504 7 1 0 1.926804 1.268585 -0.889177 8 6 0 0.135170 1.346874 0.437381 9 1 0 0.166157 1.107374 1.516696 10 1 0 0.168902 2.440737 0.348750 11 6 0 -1.265227 0.775858 -0.154235 12 1 0 -2.080485 1.183849 0.460245 13 1 0 -1.386517 1.177217 -1.171901 14 6 0 -1.270035 -0.767563 -0.155211 15 1 0 -1.391986 -1.166811 -1.173689 16 1 0 -2.089113 -1.171373 0.457015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106044 0.000000 3 H 1.098002 1.772493 0.000000 4 C 1.497669 2.162230 2.175122 0.000000 5 H 2.230610 2.985847 2.448673 1.082072 0.000000 6 C 2.419986 2.764749 3.358462 1.341201 2.143120 7 H 3.442313 3.816138 4.295689 2.143098 2.551467 8 C 2.694000 2.680524 3.789228 2.419913 3.442273 9 H 2.681309 2.213818 3.735245 2.764922 3.816206 10 H 3.789151 3.734677 4.882104 3.358394 4.295664 11 C 2.605978 2.891372 3.551536 2.897490 3.860974 12 H 3.357255 3.371909 4.258695 3.880116 4.887444 13 H 3.354057 3.850900 4.216597 3.327472 4.129131 14 C 1.623134 2.224599 2.253714 2.514523 3.311119 15 H 2.220883 3.105575 2.516443 2.813375 3.323910 16 H 2.221331 2.484786 2.577832 3.449459 4.227911 6 7 8 9 10 6 C 0.000000 7 H 1.082077 0.000000 8 C 1.497633 2.230659 0.000000 9 H 2.162185 2.985648 1.106003 0.000000 10 H 2.175120 2.448800 1.097966 1.772557 0.000000 11 C 2.515360 3.312399 1.623940 2.225033 2.254228 12 H 3.449800 4.229242 2.221761 2.483814 2.579135 13 H 2.815514 3.326617 2.221283 3.105515 2.515589 14 C 2.897328 3.860620 2.607031 2.893667 3.552141 15 H 3.325321 4.126315 3.353560 3.852000 4.215281 16 H 3.881015 4.888069 3.359969 3.376663 4.261184 11 12 13 14 15 11 C 0.000000 12 H 1.099403 0.000000 13 H 1.100656 1.773566 0.000000 14 C 1.543428 2.200823 2.197588 0.000000 15 H 2.197571 2.944380 2.344035 1.100713 0.000000 16 H 2.200937 2.355240 2.943278 1.099441 1.773472 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): 4.6456677 4.4642301 2.6834119 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 146.5281061650 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000262 0.000001 0.000405 Rot= 1.000000 0.000001 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) = 0.824852464430E-02 A.U. after 12 cycles NFock= 11 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=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-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 -0.026978909 0.007439539 -0.014563265 2 1 0.000380021 -0.001045431 -0.000653106 3 1 -0.001624299 0.000380240 -0.001419790 4 6 -0.002793731 0.000638170 -0.001534120 5 1 0.001534109 -0.000786330 0.003161397 6 6 -0.002837585 -0.000627398 -0.001522922 7 1 0.001536461 0.000782653 0.003167975 8 6 -0.027256649 -0.007394854 -0.014620230 9 1 0.000384012 0.001037238 -0.000658797 10 1 -0.001639919 -0.000378299 -0.001419531 11 6 0.029048990 0.004334800 0.014632958 12 1 0.000385583 -0.001119184 -0.000143276 13 1 0.000322780 -0.001295338 0.000543788 14 6 0.028826895 -0.004396004 0.014623132 15 1 0.000328982 0.001293043 0.000546372 16 1 0.000383261 0.001137156 -0.000140584 ------------------------------------------------------------------- Cartesian Forces: Max 0.029048990 RMS 0.009370696 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 = 0.000008672 at pt 19 Maximum DWI gradient std dev = 0.002628171 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 3.39587 # 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 0.109946 -1.343441 0.429257 2 1 0 0.159671 -1.115110 1.512583 3 1 0 0.139663 -2.439242 0.339420 4 6 0 1.236456 -0.674640 -0.305658 5 1 0 1.929829 -1.288734 -0.863927 6 6 0 1.241291 0.665833 -0.306203 7 1 0 1.939050 1.274428 -0.865032 8 6 0 0.119771 1.343221 0.428446 9 1 0 0.168652 1.115993 1.512018 10 1 0 0.156762 2.438651 0.337025 11 6 0 -1.248642 0.777792 -0.145572 12 1 0 -2.077538 1.175958 0.460197 13 1 0 -1.384118 1.167706 -1.168209 14 6 0 -1.253581 -0.769521 -0.146554 15 1 0 -1.389551 -1.157303 -1.169976 16 1 0 -2.086187 -1.163340 0.456993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108243 0.000000 3 H 1.099879 1.769191 0.000000 4 C 1.502139 2.158583 2.175523 0.000000 5 H 2.233224 2.968401 2.444668 1.081453 0.000000 6 C 2.420335 2.765799 3.357365 1.340481 2.146036 7 H 3.445873 3.811711 4.298819 2.146020 2.563179 8 C 2.686680 2.687069 3.783563 2.420260 3.445827 9 H 2.687868 2.231121 3.743731 2.765957 3.811767 10 H 3.783506 3.743149 4.877924 3.357285 4.298774 11 C 2.583761 2.883731 3.537219 2.882864 3.858658 12 H 3.336677 3.370699 4.242669 3.872184 4.887433 13 H 3.330162 3.844629 4.195822 3.317475 4.136294 14 C 1.587498 2.206683 2.228288 2.496919 3.304285 15 H 2.200156 3.098062 2.502027 2.806408 3.336048 16 H 2.203680 2.482030 2.568298 3.443896 4.229531 6 7 8 9 10 6 C 0.000000 7 H 1.081456 0.000000 8 C 1.502122 2.233293 0.000000 9 H 2.158501 2.968127 1.108220 0.000000 10 H 2.175507 2.444772 1.099861 1.769230 0.000000 11 C 2.497620 3.305398 1.588005 2.206968 2.228568 12 H 3.444158 4.230710 2.203894 2.480986 2.569370 13 H 2.808505 3.338675 2.200407 3.097965 2.501068 14 C 2.882727 3.858346 2.584647 2.885961 3.537695 15 H 3.315306 4.133508 3.329509 3.845643 4.194404 16 H 3.873041 4.888046 3.339148 3.375312 4.244944 11 12 13 14 15 11 C 0.000000 12 H 1.101163 0.000000 13 H 1.102802 1.769917 0.000000 14 C 1.547322 2.198168 2.194007 0.000000 15 H 2.194050 2.928293 2.325016 1.102840 0.000000 16 H 2.198308 2.339316 2.927107 1.101179 1.769850 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): 4.6737018 4.5255699 2.7020824 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 146.8590089024 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000334 0.000001 0.000501 Rot= 1.000000 0.000001 0.000363 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) = 0.399739750722E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=8.46D-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=2.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-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=8.90D-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 -0.015751329 0.002827579 -0.010299123 2 1 0.000226620 -0.001032939 -0.000535348 3 1 -0.001215247 0.000111066 -0.001344185 4 6 -0.002274629 0.000276269 -0.000579998 5 1 0.001214738 -0.000488468 0.002646625 6 6 -0.002320304 -0.000271797 -0.000572614 7 1 0.001213224 0.000486443 0.002652285 8 6 -0.015936875 -0.002830246 -0.010347365 9 1 0.000228534 0.001025327 -0.000540600 10 1 -0.001225502 -0.000110300 -0.001343251 11 6 0.017403868 0.001114011 0.009669439 12 1 0.000353300 -0.000792893 0.000068923 13 1 0.000229048 -0.000991486 0.000391772 14 6 0.017270854 -0.001123479 0.009667252 15 1 0.000231981 0.000992417 0.000393804 16 1 0.000351719 0.000808498 0.000072384 ------------------------------------------------------------------- Cartesian Forces: Max 0.017403868 RMS 0.005708255 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 = 0.000008730 at pt 19 Maximum DWI gradient std dev = 0.005023188 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 = 0.26089 NET REACTION COORDINATE UP TO THIS POINT = 3.65676 # 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 0.096961 -1.343030 0.418854 2 1 0 0.162610 -1.131293 1.506637 3 1 0 0.125542 -2.439791 0.319404 4 6 0 1.234250 -0.674370 -0.305474 5 1 0 1.947233 -1.294337 -0.831042 6 6 0 1.239027 0.665561 -0.306014 7 1 0 1.956415 1.279995 -0.832085 8 6 0 0.106623 1.342787 0.417996 9 1 0 0.171617 1.132060 1.506011 10 1 0 0.142541 2.439197 0.317037 11 6 0 -1.234245 0.777783 -0.136521 12 1 0 -2.073662 1.167488 0.463112 13 1 0 -1.382781 1.156252 -1.163996 14 6 0 -1.239287 -0.769495 -0.137496 15 1 0 -1.388188 -1.145810 -1.165727 16 1 0 -2.082326 -1.154665 0.459969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110142 0.000000 3 H 1.101632 1.767219 0.000000 4 C 1.505053 2.154283 2.176332 0.000000 5 H 2.233409 2.945540 2.440113 1.081168 0.000000 6 C 2.421608 2.770028 3.357709 1.339939 2.149048 7 H 3.450026 3.808106 4.302887 2.149043 2.574348 8 C 2.685835 2.703581 3.783911 2.421544 3.449980 9 H 2.704359 2.263371 3.764078 2.770172 3.808153 10 H 3.783872 3.763502 4.879019 3.357625 4.302821 11 C 2.564839 2.880233 3.522737 2.868930 3.859772 12 H 3.319076 3.372573 4.227247 3.863346 4.889070 13 H 3.307788 3.841012 4.172175 3.307127 4.147919 14 C 1.556928 2.190749 2.204860 2.481058 3.303085 15 H 2.180701 3.089775 2.484226 2.799905 3.355459 16 H 2.187799 2.477054 2.558513 3.437479 4.233623 6 7 8 9 10 6 C 0.000000 7 H 1.081169 0.000000 8 C 1.505046 2.233468 0.000000 9 H 2.154163 2.945179 1.110138 0.000000 10 H 2.176294 2.440158 1.101634 1.767233 0.000000 11 C 2.481611 3.303988 1.557127 2.190861 2.204892 12 H 3.437643 4.234585 2.187785 2.475918 2.559323 13 H 2.801926 3.357932 2.180784 3.089608 2.483146 14 C 2.868766 3.859452 2.565497 2.882304 3.523031 15 H 3.304910 4.145144 3.306925 3.841857 4.170611 16 H 3.864108 4.889622 3.321224 3.376918 4.229221 11 12 13 14 15 11 C 0.000000 12 H 1.102747 0.000000 13 H 1.104992 1.767745 0.000000 14 C 1.547286 2.192901 2.186960 0.000000 15 H 2.187047 2.911072 2.302069 1.105009 0.000000 16 H 2.193034 2.322172 2.909805 1.102740 1.767709 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): 4.6972581 4.5844114 2.7156894 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 147.1572240957 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000474 0.000002 0.000620 Rot= 1.000000 0.000001 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) = 0.165476433529E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=9.06D-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=5.45D-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=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-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 -0.004729079 -0.001800787 -0.005682204 2 1 0.000157149 -0.001039502 -0.000373240 3 1 -0.000620974 -0.000132285 -0.001188401 4 6 -0.000874501 -0.000050177 0.000588228 5 1 0.000733866 -0.000037293 0.001782622 6 6 -0.000912501 0.000043020 0.000589624 7 1 0.000728573 0.000036351 0.001785772 8 6 -0.004784630 0.001776558 -0.005700461 9 1 0.000159082 0.001032544 -0.000376237 10 1 -0.000623777 0.000132414 -0.001185984 11 6 0.005246724 -0.000913087 0.004406390 12 1 0.000193351 -0.000362326 0.000234004 13 1 -0.000047453 -0.000537692 0.000227386 14 6 0.005226656 0.000938429 0.004424699 15 1 -0.000046399 0.000540959 0.000229781 16 1 0.000193914 0.000372874 0.000238020 ------------------------------------------------------------------- Cartesian Forces: Max 0.005700461 RMS 0.002184133 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 = 0.000006293 at pt 33 Maximum DWI gradient std dev = 0.014512686 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.91461 # 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 0.091477 -1.351142 0.406491 2 1 0 0.166727 -1.165085 1.499053 3 1 0 0.114485 -2.446816 0.282544 4 6 0 1.234067 -0.674258 -0.301708 5 1 0 1.970108 -1.294649 -0.794502 6 6 0 1.238761 0.665416 -0.302250 7 1 0 1.979153 1.280229 -0.795519 8 6 0 0.101086 1.350843 0.405618 9 1 0 0.175826 1.165655 1.498367 10 1 0 0.131493 2.446188 0.280283 11 6 0 -1.229505 0.776083 -0.128591 12 1 0 -2.070239 1.162018 0.473092 13 1 0 -1.390310 1.146805 -1.158530 14 6 0 -1.234544 -0.767708 -0.129506 15 1 0 -1.395709 -1.136254 -1.160180 16 1 0 -2.078870 -1.148973 0.470096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110842 0.000000 3 H 1.102902 1.767896 0.000000 4 C 1.505068 2.150084 2.176413 0.000000 5 H 2.230432 2.920507 2.435334 1.081428 0.000000 6 C 2.425918 2.782927 3.360352 1.339682 2.149194 7 H 3.454311 3.811760 4.304657 2.149191 2.574894 8 C 2.702002 2.744049 3.799676 2.425899 3.454295 9 H 2.744736 2.330758 3.812077 2.783060 3.811796 10 H 3.799637 3.811553 4.893034 3.360292 4.304594 11 C 2.560546 2.892546 3.516023 2.864026 3.868965 12 H 3.315634 3.387038 4.222915 3.858842 4.895550 13 H 3.299200 3.851226 4.153939 3.307229 4.169607 14 C 1.544675 2.184874 2.192958 2.476373 3.315068 15 H 2.170796 3.084405 2.465706 2.804663 3.389326 16 H 2.180670 2.470165 2.555460 3.434615 4.244367 6 7 8 9 10 6 C 0.000000 7 H 1.081430 0.000000 8 C 1.505055 2.230437 0.000000 9 H 2.149951 2.920108 1.110847 0.000000 10 H 2.176358 2.435294 1.102912 1.767897 0.000000 11 C 2.476841 3.315787 1.544733 2.184883 2.192885 12 H 3.434712 4.245106 2.180564 2.469010 2.556148 13 H 2.806592 3.391586 2.170817 3.084191 2.464642 14 C 2.863724 3.868522 2.560961 2.894305 3.516121 15 H 3.304919 4.166781 3.298146 3.851802 4.152249 16 H 3.859429 4.895952 3.317445 3.390943 4.224560 11 12 13 14 15 11 C 0.000000 12 H 1.103541 0.000000 13 H 1.106375 1.767690 0.000000 14 C 1.543799 2.187545 2.179108 0.000000 15 H 2.179181 2.899073 2.283066 1.106385 0.000000 16 H 2.187621 2.311009 2.897781 1.103527 1.767673 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): 4.6962581 4.6135955 2.7084070 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 147.2167580823 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000489 0.000000 0.000344 Rot= 1.000000 0.000000 0.000306 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) = 0.588472484253E-03 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=9.05D-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=2.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-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=8.91D-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 -0.000441152 -0.003142525 -0.003419234 2 1 0.000066841 -0.000934848 -0.000337179 3 1 -0.000154944 -0.000054501 -0.000941946 4 6 0.000634637 -0.000153698 0.001534001 5 1 0.000262617 0.000239633 0.000835512 6 6 0.000615783 0.000139761 0.001531926 7 1 0.000258027 -0.000239870 0.000835229 8 6 -0.000436849 0.003127713 -0.003417444 9 1 0.000070314 0.000929846 -0.000337039 10 1 -0.000154316 0.000055169 -0.000938730 11 6 -0.000139266 -0.000292226 0.001833614 12 1 0.000075143 -0.000068233 0.000302914 13 1 -0.000302599 -0.000147971 0.000177135 14 6 -0.000128126 0.000318760 0.001854949 15 1 -0.000302908 0.000150792 0.000179398 16 1 0.000076796 0.000072197 0.000306894 ------------------------------------------------------------------- Cartesian Forces: Max 0.003419234 RMS 0.001135663 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 = 0.000000304 at pt 82 Maximum DWI gradient std dev = 0.029642566 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 = 0.25034 NET REACTION COORDINATE UP TO THIS POINT = 4.16495 # 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 0.090245 -1.361952 0.394041 2 1 0 0.168791 -1.203520 1.490702 3 1 0 0.110081 -2.454800 0.241812 4 6 0 1.236915 -0.674162 -0.295097 5 1 0 1.987743 -1.290750 -0.770393 6 6 0 1.241555 0.665278 -0.295645 7 1 0 1.996657 1.276245 -0.771436 8 6 0 0.099878 1.361613 0.393181 9 1 0 0.178051 1.203925 1.489983 10 1 0 0.127154 2.454132 0.239681 11 6 0 -1.231333 0.775624 -0.122487 12 1 0 -2.067243 1.159930 0.487603 13 1 0 -1.406069 1.142930 -1.151827 14 6 0 -1.236351 -0.767164 -0.123335 15 1 0 -1.411513 -1.132265 -1.153398 16 1 0 -2.075828 -1.146761 0.484781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110826 0.000000 3 H 1.103578 1.768863 0.000000 4 C 1.504267 2.147134 2.174557 0.000000 5 H 2.227437 2.903230 2.430059 1.081587 0.000000 6 C 2.431222 2.798975 3.362140 1.339448 2.146679 7 H 3.457286 3.821988 4.301923 2.146670 2.567011 8 C 2.723582 2.790916 3.819428 2.431247 3.457307 9 H 2.791509 2.407463 3.866371 2.799092 3.822001 10 H 3.819383 3.865903 4.908963 3.362110 4.301882 11 C 2.565658 2.911999 3.516781 2.867739 3.879709 12 H 3.320150 3.404696 4.226988 3.859271 4.902173 13 H 3.301984 3.868976 4.145432 3.319816 4.193597 14 C 1.543149 2.184021 2.189596 2.480967 3.329807 15 H 2.168549 3.081186 2.451726 2.821474 3.424435 16 H 2.178627 2.460369 2.558945 3.435961 4.255444 6 7 8 9 10 6 C 0.000000 7 H 1.081590 0.000000 8 C 1.504257 2.227418 0.000000 9 H 2.147009 2.902856 1.110834 0.000000 10 H 2.174502 2.429983 1.103587 1.768859 0.000000 11 C 2.481398 3.330417 1.543185 2.184002 2.189530 12 H 3.436029 4.256053 2.178532 2.459277 2.559648 13 H 2.823316 3.426516 2.168582 3.080961 2.450779 14 C 2.867333 3.879161 2.565928 2.913506 3.516770 15 H 3.317480 4.190756 3.300854 3.869362 4.143719 16 H 3.859738 4.902465 3.321750 3.408244 4.228431 11 12 13 14 15 11 C 0.000000 12 H 1.103922 0.000000 13 H 1.106791 1.767815 0.000000 14 C 1.542796 2.185707 2.176019 0.000000 15 H 2.176070 2.894308 2.275202 1.106802 0.000000 16 H 2.185751 2.306708 2.893051 1.103911 1.767810 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): 4.6809309 4.6165371 2.6887407 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 147.1096307820 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000104 -0.000001 -0.000151 Rot= 1.000000 -0.000001 -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) = -0.137408740954E-03 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=8.88D-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 -0.000196774 -0.002410607 -0.002752854 2 1 0.000011924 -0.000743117 -0.000327134 3 1 -0.000065549 0.000062202 -0.000738062 4 6 0.000777156 -0.000067776 0.001578936 5 1 0.000218665 0.000129144 0.000457590 6 6 0.000768698 0.000059085 0.001577877 7 1 0.000216673 -0.000129658 0.000456874 8 6 -0.000188576 0.002402910 -0.002750005 9 1 0.000015566 0.000740090 -0.000326304 10 1 -0.000065785 -0.000061238 -0.000735788 11 6 -0.000518060 0.000009483 0.001315634 12 1 0.000086720 -0.000041700 0.000274442 13 1 -0.000315333 -0.000063747 0.000179890 14 6 -0.000516692 0.000005629 0.001329725 15 1 -0.000316563 0.000065752 0.000181732 16 1 0.000087931 0.000043550 0.000277446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752854 RMS 0.000917735 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 = 0.000000484 at pt 71 Maximum DWI gradient std dev = 0.025151559 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 = 0.26058 NET REACTION COORDINATE UP TO THIS POINT = 4.42553 # 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 0.089239 -1.372225 0.380989 2 1 0 0.169725 -1.242099 1.481251 3 1 0 0.106797 -2.461317 0.200171 4 6 0 1.240755 -0.674025 -0.287653 5 1 0 2.004027 -1.286904 -0.748849 6 6 0 1.245364 0.665111 -0.288202 7 1 0 2.012853 1.272320 -0.749909 8 6 0 0.098911 1.371861 0.380146 9 1 0 0.179181 1.242385 1.480509 10 1 0 0.123914 2.460618 0.198148 11 6 0 -1.234089 0.775459 -0.116486 12 1 0 -2.063566 1.157929 0.504133 13 1 0 -1.424679 1.140408 -1.144088 14 6 0 -1.239111 -0.766938 -0.117275 15 1 0 -1.430210 -1.129643 -1.145588 16 1 0 -2.072127 -1.144675 0.501484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110850 0.000000 3 H 1.104140 1.769638 0.000000 4 C 1.503514 2.144489 2.172152 0.000000 5 H 2.224911 2.887909 2.424740 1.082084 0.000000 6 C 2.436223 2.815211 3.362945 1.339145 2.144325 7 H 3.460180 3.833732 4.298342 2.144313 2.559239 8 C 2.744104 2.837293 3.837409 2.436270 3.460220 9 H 2.837820 2.484502 3.919428 2.815309 3.833719 10 H 3.837358 3.919000 4.921965 3.362934 4.298319 11 C 2.571230 2.931552 3.517807 2.873178 3.890838 12 H 3.324367 3.420889 4.231053 3.860249 4.908410 13 H 3.306227 3.887270 4.138221 3.336194 4.219489 14 C 1.542450 2.183090 2.187044 2.487448 3.344727 15 H 2.167489 3.077779 2.438609 2.842129 3.460653 16 H 2.176649 2.448537 2.563600 3.437940 4.265981 6 7 8 9 10 6 C 0.000000 7 H 1.082088 0.000000 8 C 1.503509 2.224883 0.000000 9 H 2.144372 2.887562 1.110859 0.000000 10 H 2.172103 2.424655 1.104147 1.769632 0.000000 11 C 2.487841 3.345255 1.542475 2.183059 2.186991 12 H 3.437977 4.266486 2.176568 2.447521 2.564312 13 H 2.843867 3.462572 2.167530 3.077544 2.437764 14 C 2.872734 3.890254 2.571419 2.932891 3.517733 15 H 3.333910 4.216713 3.305087 3.887550 4.136532 16 H 3.860658 4.908657 3.325821 3.424169 4.232346 11 12 13 14 15 11 C 0.000000 12 H 1.104303 0.000000 13 H 1.107013 1.767800 0.000000 14 C 1.542406 2.184259 2.174109 0.000000 15 H 2.174150 2.890623 2.270058 1.107023 0.000000 16 H 2.184287 2.302622 2.889412 1.104293 1.767804 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): 4.6664705 4.6144618 2.6679768 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 146.9859321981 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000042 -0.000001 -0.000223 Rot= 1.000000 -0.000001 -0.000149 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) = -0.714952418434E-03 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=2.82D-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=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-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 -0.000140460 -0.001728300 -0.002150639 2 1 -0.000001631 -0.000567397 -0.000315258 3 1 -0.000044780 0.000124440 -0.000556216 4 6 0.000647174 -0.000062189 0.001280271 5 1 0.000156841 0.000088122 0.000344982 6 6 0.000644669 0.000057888 0.001280759 7 1 0.000155942 -0.000088489 0.000344791 8 6 -0.000131959 0.001724299 -0.002148382 9 1 0.000001506 0.000565681 -0.000314492 10 1 -0.000045653 -0.000123530 -0.000554861 11 6 -0.000454619 0.000030813 0.001004526 12 1 0.000090677 -0.000037697 0.000212922 13 1 -0.000255442 -0.000045683 0.000170593 14 6 -0.000457095 -0.000023662 0.001013855 15 1 -0.000256762 0.000047031 0.000172188 16 1 0.000091595 0.000038673 0.000214963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150639 RMS 0.000705829 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 = 0.032981527 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 4.68676 # 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 0.088231 -1.381827 0.367679 2 1 0 0.170390 -1.280201 1.470883 3 1 0 0.103679 -2.466395 0.158506 4 6 0 1.244831 -0.673874 -0.280032 5 1 0 2.019955 -1.283389 -0.726956 6 6 0 1.249430 0.664940 -0.280572 7 1 0 2.028735 1.268731 -0.728007 8 6 0 0.097953 1.381446 0.366851 9 1 0 0.180058 1.280405 1.470124 10 1 0 0.120822 2.465673 0.156562 11 6 0 -1.237027 0.775281 -0.110454 12 1 0 -2.059423 1.155915 0.521273 13 1 0 -1.444027 1.138221 -1.135773 14 6 0 -1.242068 -0.766721 -0.111191 15 1 0 -1.449665 -1.127369 -1.137208 16 1 0 -2.067975 -1.142601 0.518787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110918 0.000000 3 H 1.104662 1.770265 0.000000 4 C 1.502814 2.141906 2.169718 0.000000 5 H 2.222492 2.872525 2.419847 1.082620 0.000000 6 C 2.440874 2.831165 3.363152 1.338822 2.142184 7 H 3.462880 3.845207 4.294521 2.142172 2.552135 8 C 2.763290 2.882447 3.853481 2.440928 3.462925 9 H 2.882932 2.560624 3.970477 2.831253 3.845182 10 H 3.853426 3.970072 4.932098 3.363148 4.294506 11 C 2.576438 2.950670 3.518280 2.878962 3.902067 12 H 3.328084 3.436347 4.234588 3.861128 4.914225 13 H 3.310412 3.905095 4.130836 3.353497 4.246234 14 C 1.541872 2.182122 2.184643 2.494353 3.359599 15 H 2.166693 3.074097 2.425849 2.863690 3.497272 16 H 2.174693 2.436328 2.568718 3.439840 4.275847 6 7 8 9 10 6 C 0.000000 7 H 1.082625 0.000000 8 C 1.502810 2.222462 0.000000 9 H 2.141796 2.872198 1.110928 0.000000 10 H 2.169674 2.419766 1.104669 1.770258 0.000000 11 C 2.494711 3.360069 1.541891 2.182088 2.184600 12 H 3.439843 4.276267 2.174622 2.435383 2.569426 13 H 2.865323 3.499054 2.166736 3.073853 2.425080 14 C 2.878525 3.901496 2.576587 2.951902 3.518171 15 H 3.351315 4.243584 3.309300 3.905324 4.129191 16 H 3.861522 4.914473 3.329436 3.439426 4.235762 11 12 13 14 15 11 C 0.000000 12 H 1.104671 0.000000 13 H 1.107183 1.767718 0.000000 14 C 1.542010 2.182798 2.172408 0.000000 15 H 2.172444 2.887169 2.265597 1.107192 0.000000 16 H 2.182817 2.298533 2.886005 1.104663 1.767726 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): 4.6537281 4.6108934 2.6478071 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 146.8653674062 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000073 -0.000001 -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) = -0.115065439419E-02 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=5.15D-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=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-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 -0.000095035 -0.001210523 -0.001584062 2 1 -0.000006626 -0.000418673 -0.000294095 3 1 -0.000030880 0.000160932 -0.000395645 4 6 0.000468842 -0.000069163 0.000958349 5 1 0.000091144 0.000069813 0.000268536 6 6 0.000469137 0.000067147 0.000959929 7 1 0.000090678 -0.000070000 0.000268763 8 6 -0.000087890 0.001208526 -0.001582577 9 1 -0.000004227 0.000417767 -0.000293553 10 1 -0.000032048 -0.000160265 -0.000394891 11 6 -0.000329304 0.000040466 0.000741363 12 1 0.000084363 -0.000030876 0.000149078 13 1 -0.000184875 -0.000035949 0.000149813 14 6 -0.000332503 -0.000037402 0.000747460 15 1 -0.000185907 0.000036853 0.000151167 16 1 0.000085130 0.000031348 0.000150365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584062 RMS 0.000516659 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 = 0.044984190 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.94802 # 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 0.087228 -1.391004 0.354229 2 1 0 0.170955 -1.318257 1.459695 3 1 0 0.100666 -2.470274 0.116751 4 6 0 1.248865 -0.673717 -0.272323 5 1 0 2.035416 -1.280086 -0.704595 6 6 0 1.253466 0.664767 -0.272845 7 1 0 2.044176 1.265357 -0.705610 8 6 0 0.097003 1.390613 0.353415 9 1 0 0.180843 1.318408 1.458919 10 1 0 0.117822 2.469534 0.114860 11 6 0 -1.239919 0.775096 -0.104380 12 1 0 -2.054889 1.153943 0.538558 13 1 0 -1.463458 1.136150 -1.127060 14 6 0 -1.244985 -0.766509 -0.105069 15 1 0 -1.469205 -1.125219 -1.128434 16 1 0 -2.063438 -1.140586 0.536223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111017 0.000000 3 H 1.105170 1.770758 0.000000 4 C 1.502155 2.139442 2.167339 0.000000 5 H 2.220100 2.856890 2.415452 1.083145 0.000000 6 C 2.445307 2.847088 3.362918 1.338492 2.140166 7 H 3.465423 3.856496 4.290506 2.140155 2.545458 8 C 2.781634 2.926995 3.868135 2.445361 3.465467 9 H 2.927460 2.636684 4.020194 2.847180 3.856476 10 H 3.868073 4.019796 4.939838 3.362915 4.290492 11 C 2.581401 2.969684 3.518309 2.884668 3.913036 12 H 3.331576 3.451760 4.237840 3.861691 4.919402 13 H 3.314416 3.922591 4.123087 3.370888 4.273030 14 C 1.541344 2.181238 2.182384 2.501174 3.374051 15 H 2.165967 3.070147 2.413328 2.885253 3.533552 16 H 2.172832 2.424228 2.574369 3.441376 4.284821 6 7 8 9 10 6 C 0.000000 7 H 1.083151 0.000000 8 C 1.502152 2.220069 0.000000 9 H 2.139339 2.856573 1.111028 0.000000 10 H 2.167299 2.415379 1.105176 1.770751 0.000000 11 C 2.501504 3.374479 1.541362 2.181205 2.182348 12 H 3.441348 4.285172 2.172770 2.423347 2.575067 13 H 2.886790 3.535224 2.166009 3.069891 2.412617 14 C 2.884260 3.912506 2.581533 2.970846 3.518179 15 H 3.368831 4.270536 3.313350 3.922801 4.121490 16 H 3.862091 4.919675 3.332850 3.454681 4.238916 11 12 13 14 15 11 C 0.000000 12 H 1.105020 0.000000 13 H 1.107341 1.767595 0.000000 14 C 1.541613 2.181361 2.170785 0.000000 15 H 2.170819 2.883829 2.261377 1.107349 0.000000 16 H 2.181374 2.294546 2.882709 1.105014 1.767606 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): 4.6417034 4.6071192 2.6284289 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 146.7492850813 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000079 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) = -0.146005330009E-02 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=2.79D-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=9.28D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-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 -0.000052593 -0.000809146 -0.001063465 2 1 -0.000010295 -0.000290873 -0.000272800 3 1 -0.000019134 0.000186992 -0.000253577 4 6 0.000290149 -0.000077702 0.000665802 5 1 0.000032005 0.000056934 0.000196940 6 6 0.000291263 0.000076843 0.000667498 7 1 0.000031629 -0.000056962 0.000197325 8 6 -0.000047301 0.000808174 -0.001062645 9 1 -0.000008641 0.000290418 -0.000272478 10 1 -0.000020446 -0.000186570 -0.000253156 11 6 -0.000198825 0.000050986 0.000506023 12 1 0.000074601 -0.000024274 0.000090447 13 1 -0.000117834 -0.000028450 0.000126076 14 6 -0.000201408 -0.000049866 0.000509709 15 1 -0.000118464 0.000029055 0.000127167 16 1 0.000075293 0.000024443 0.000091134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063465 RMS 0.000351705 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 = 0.065947194 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.20930 # 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 0.086243 -1.399932 0.340704 2 1 0 0.171440 -1.356602 1.447714 3 1 0 0.097769 -2.473085 0.074802 4 6 0 1.252708 -0.673559 -0.264529 5 1 0 2.050211 -1.276912 -0.681988 6 6 0 1.257315 0.664596 -0.265026 7 1 0 2.058964 1.262112 -0.682953 8 6 0 0.096072 1.399533 0.339901 9 1 0 0.181553 1.356723 1.446919 10 1 0 0.114929 2.472327 0.072944 11 6 0 -1.242639 0.774921 -0.098274 12 1 0 -2.049972 1.152007 0.555803 13 1 0 -1.482680 1.134131 -1.118031 14 6 0 -1.247729 -0.766312 -0.098922 15 1 0 -1.488525 -1.123120 -1.119353 16 1 0 -2.058523 -1.138622 0.553599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111129 0.000000 3 H 1.105665 1.771115 0.000000 4 C 1.501521 2.137163 2.165023 0.000000 5 H 2.217702 2.841084 2.411553 1.083659 0.000000 6 C 2.449611 2.863189 3.362302 1.338163 2.138222 7 H 3.467850 3.867836 4.286278 2.138212 2.539040 8 C 2.799482 2.971399 3.881682 2.449664 3.467892 9 H 2.971858 2.713344 4.069048 2.863298 3.867837 10 H 3.881611 4.068646 4.945442 3.362295 4.286260 11 C 2.586235 2.988827 3.517981 2.890068 3.923468 12 H 3.334978 3.467463 4.240925 3.861779 4.923746 13 H 3.318268 3.939913 4.114934 3.388002 4.299370 14 C 1.540853 2.180497 2.180279 2.507632 3.387784 15 H 2.165245 3.065914 2.400987 2.906405 3.568976 16 H 2.171089 2.412404 2.580626 3.442364 4.292725 6 7 8 9 10 6 C 0.000000 7 H 1.083664 0.000000 8 C 1.501518 2.217671 0.000000 9 H 2.137069 2.840771 1.111139 0.000000 10 H 2.164985 2.411488 1.105671 1.771107 0.000000 11 C 2.507937 3.388183 1.540871 2.180467 2.180250 12 H 3.442308 4.293017 2.171034 2.411576 2.581316 13 H 2.907861 3.570562 2.165285 3.065646 2.400322 14 C 2.889695 3.922986 2.586359 2.989941 3.517834 15 H 3.386066 4.297029 3.317250 3.940118 4.113377 16 H 3.862192 4.924052 3.336192 3.470260 4.241919 11 12 13 14 15 11 C 0.000000 12 H 1.105349 0.000000 13 H 1.107500 1.767444 0.000000 14 C 1.541242 2.179956 2.169209 0.000000 15 H 2.169245 2.880550 2.257259 1.107507 0.000000 16 H 2.179966 2.290646 2.879470 1.105344 1.767457 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): 4.6296826 4.6038819 2.6099005 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 146.6378533387 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.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) = -0.165827321214E-02 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=8.44D-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 -0.000015551 -0.000483315 -0.000598249 2 1 -0.000013442 -0.000177536 -0.000252988 3 1 -0.000009245 0.000206407 -0.000127280 4 6 0.000134811 -0.000085681 0.000405721 5 1 -0.000016440 0.000045978 0.000130920 6 6 0.000135865 0.000085498 0.000406773 7 1 -0.000016843 -0.000045853 0.000131240 8 6 -0.000012080 0.000482861 -0.000597963 9 1 -0.000012446 0.000177311 -0.000252851 10 1 -0.000010638 -0.000206184 -0.000127021 11 6 -0.000086066 0.000060623 0.000297918 12 1 0.000063406 -0.000018471 0.000039129 13 1 -0.000058711 -0.000022117 0.000102463 14 6 -0.000087675 -0.000060445 0.000299603 15 1 -0.000058954 0.000022493 0.000103257 16 1 0.000064008 0.000018433 0.000039327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598249 RMS 0.000211831 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 = 0.109012245 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.47058 # 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 0.085281 -1.408663 0.327130 2 1 0 0.171831 -1.395306 1.434914 3 1 0 0.094996 -2.474848 0.032656 4 6 0 1.256315 -0.673404 -0.256644 5 1 0 2.064287 -1.273838 -0.659226 6 6 0 1.260928 0.664426 -0.257121 7 1 0 2.073037 1.258965 -0.660146 8 6 0 0.095165 1.408261 0.326329 9 1 0 0.182185 1.395420 1.434093 10 1 0 0.112156 2.474070 0.030803 11 6 0 -1.245148 0.774763 -0.092133 12 1 0 -2.044671 1.150093 0.572975 13 1 0 -1.501619 1.132156 -1.108700 14 6 0 -1.250257 -0.766135 -0.092761 15 1 0 -1.507517 -1.121043 -1.110005 16 1 0 -2.053233 -1.136709 0.570844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111241 0.000000 3 H 1.106146 1.771338 0.000000 4 C 1.500906 2.135092 2.162765 0.000000 5 H 2.215298 2.825167 2.408160 1.084164 0.000000 6 C 2.453812 2.879517 3.361311 1.337839 2.136338 7 H 3.470176 3.879306 4.281819 2.136328 2.532818 8 C 2.816941 3.015763 3.894198 2.453866 3.470218 9 H 3.016229 2.790746 4.117110 2.879649 3.879333 10 H 3.894116 4.116693 4.948947 3.361297 4.281795 11 C 2.590978 3.008140 3.517318 2.895094 3.933284 12 H 3.338318 3.483516 4.243857 3.861336 4.927200 13 H 3.321990 3.957079 4.106379 3.404739 4.325104 14 C 1.540393 2.179904 2.178333 2.513634 3.400713 15 H 2.164506 3.061380 2.388830 2.927007 3.603378 16 H 2.169469 2.400917 2.587499 3.442745 4.299518 6 7 8 9 10 6 C 0.000000 7 H 1.084170 0.000000 8 C 1.500903 2.215265 0.000000 9 H 2.135004 2.824850 1.111251 0.000000 10 H 2.162727 2.408100 1.106152 1.771330 0.000000 11 C 2.513924 3.401094 1.540412 2.179876 2.178309 12 H 3.442662 4.299763 2.169420 2.400125 2.588197 13 H 2.928417 3.604919 2.164546 3.061095 2.388194 14 C 2.894749 3.932841 2.591099 3.009235 3.517153 15 H 3.402882 4.322867 3.320998 3.957286 4.104829 16 H 3.861772 4.927544 3.339502 3.486254 4.244794 11 12 13 14 15 11 C 0.000000 12 H 1.105658 0.000000 13 H 1.107663 1.767274 0.000000 14 C 1.540907 2.178585 2.167678 0.000000 15 H 2.167714 2.877328 2.253208 1.107668 0.000000 16 H 2.178592 2.286819 2.876264 1.105652 1.767287 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): 4.6174582 4.6014160 2.5922285 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 146.5311381681 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.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) = -0.175951562832E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=1.94D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-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=8.27D-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=9.41D-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 0.000015518 -0.000212025 -0.000191029 2 1 -0.000016060 -0.000075516 -0.000233768 3 1 -0.000001084 0.000219603 -0.000015464 4 6 0.000011080 -0.000092836 0.000176039 5 1 -0.000054824 0.000036596 0.000072271 6 6 0.000011827 0.000093073 0.000176188 7 1 -0.000055219 -0.000036295 0.000072417 8 6 0.000017260 0.000211932 -0.000191189 9 1 -0.000015663 0.000075428 -0.000233900 10 1 -0.000002552 -0.000219647 -0.000015270 11 6 0.000001634 0.000068467 0.000116218 12 1 0.000051889 -0.000013549 -0.000004864 13 1 -0.000008502 -0.000016668 0.000080457 14 6 0.000000933 -0.000068669 0.000116112 15 1 -0.000008449 0.000016807 0.000080749 16 1 0.000052213 0.000013297 -0.000004967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233900 RMS 0.000105705 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 = 0.227501070 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.73189 # 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 0.364714 -1.415843 0.519017 2 1 0 0.020142 -1.035180 1.475891 3 1 0 0.235206 -2.484250 0.410013 4 6 0 1.229262 -0.715846 -0.278319 5 1 0 1.810277 -1.227155 -1.045788 6 6 0 1.234526 0.707103 -0.278902 7 1 0 1.818692 1.213419 -1.047321 8 6 0 0.375725 1.414300 0.518111 9 1 0 0.028393 1.037734 1.475529 10 1 0 0.253579 2.483384 0.407462 11 6 0 -1.497214 0.688290 -0.255609 12 1 0 -1.996805 1.255051 0.520387 13 1 0 -1.306096 1.250912 -1.161843 14 6 0 -1.500985 -0.678790 -0.256869 15 1 0 -1.312210 -1.240296 -1.164304 16 1 0 -2.004319 -1.244269 0.517793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085929 0.000000 3 H 1.081733 1.811671 0.000000 4 C 1.368643 2.154343 2.142242 0.000000 5 H 2.138660 3.098435 2.486060 1.089965 0.000000 6 C 2.429022 2.754918 3.414378 1.422958 2.158924 7 H 3.388287 3.828521 4.278319 2.158902 2.440589 8 C 2.830165 2.654004 3.902580 2.429063 3.388363 9 H 2.654820 2.072930 3.685440 2.755560 3.829082 10 H 3.902405 3.684606 4.967669 3.414282 4.278240 11 C 2.914481 2.875902 3.675506 3.066885 3.902923 12 H 3.565172 3.197846 4.356195 3.863919 4.807091 13 H 3.567699 3.734001 4.335641 3.328181 3.983222 14 C 2.150832 2.333088 2.592061 2.730583 3.447833 15 H 2.382532 2.964433 2.533850 2.742097 3.124763 16 H 2.375238 2.249470 2.562156 3.371805 4.122648 6 7 8 9 10 6 C 0.000000 7 H 1.089988 0.000000 8 C 1.368538 2.138477 0.000000 9 H 2.154554 3.098517 1.085860 0.000000 10 H 2.142085 2.485715 1.081713 1.811458 0.000000 11 C 2.731904 3.449319 2.152588 2.333759 2.593704 12 H 3.373516 4.125223 2.377870 2.249656 2.566278 13 H 2.744098 3.127111 2.382742 2.963450 2.532645 14 C 3.066628 3.901990 2.916104 2.878655 3.676842 15 H 3.325983 3.979567 3.567425 3.735686 4.334504 16 H 3.864284 4.806790 3.568277 3.202610 4.359549 11 12 13 14 15 11 C 0.000000 12 H 1.083042 0.000000 13 H 1.083664 1.818514 0.000000 14 C 1.367086 2.142360 2.140259 0.000000 15 H 2.139952 3.087655 2.491216 1.083681 0.000000 16 H 2.142450 2.499333 3.087818 1.083150 1.818923 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): 4.3833010 3.8279511 2.4376242 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 143.9272543035 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000877 0.000008 -0.002922 Rot= 0.999999 0.000007 0.001457 -0.000005 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) = 0.111887536971 A.U. after 17 cycles NFock= 16 Conv=0.58D-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=2.92D-03 Max=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.25D-04 Max=5.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.51D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.41D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.74D-06 Max=2.27D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.82D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.26D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.92D-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 0.010098554 -0.003840853 0.003833075 2 1 -0.000496213 0.000061205 -0.000617673 3 1 0.000425290 -0.000208160 0.000271014 4 6 -0.000124193 -0.002399435 0.000654315 5 1 -0.000248064 0.000165651 -0.000298223 6 6 -0.000134116 0.002380264 0.000604039 7 1 -0.000231539 -0.000170433 -0.000291469 8 6 0.010018067 0.003811197 0.003814525 9 1 -0.000500547 -0.000099537 -0.000631308 10 1 0.000425672 0.000217593 0.000276420 11 6 -0.010453635 -0.002243508 -0.004175485 12 1 0.000470004 0.000039936 0.000110739 13 1 0.000389484 0.000020616 0.000281059 14 6 -0.010422590 0.002351520 -0.004164052 15 1 0.000342480 -0.000063827 0.000278687 16 1 0.000441345 -0.000022229 0.000054339 ------------------------------------------------------------------- Cartesian Forces: Max 0.010453635 RMS 0.003352424 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 = 0.000029073 at pt 16 Maximum DWI gradient std dev = 0.041263210 at pt 18 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 = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 0.26108 # 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 0.381919 -1.421984 0.524774 2 1 0 0.009974 -1.033280 1.467689 3 1 0 0.244693 -2.489023 0.415570 4 6 0 1.228715 -0.720380 -0.276893 5 1 0 1.806334 -1.224513 -1.051897 6 6 0 1.233967 0.711651 -0.277529 7 1 0 1.814951 1.210756 -1.053294 8 6 0 0.392837 1.420326 0.523803 9 1 0 0.018107 1.035408 1.467130 10 1 0 0.263061 2.488137 0.413223 11 6 0 -1.514541 0.683402 -0.262499 12 1 0 -1.989894 1.257182 0.523308 13 1 0 -1.299170 1.252970 -1.158689 14 6 0 -1.518328 -0.673741 -0.263769 15 1 0 -1.305889 -1.242690 -1.161084 16 1 0 -1.997926 -1.246292 0.520396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085597 0.000000 3 H 1.081355 1.811418 0.000000 4 C 1.360875 2.151000 2.139136 0.000000 5 H 2.133974 3.100289 2.488206 1.090149 0.000000 6 C 2.433531 2.754765 3.421018 1.432041 2.162401 7 H 3.387506 3.827400 4.279210 2.162350 2.435284 8 C 2.842331 2.656631 3.913652 2.433604 3.387621 9 H 2.656910 2.068704 3.684934 2.754991 3.827596 10 H 3.913517 3.684608 4.977195 3.421013 4.279257 11 C 2.940920 2.874838 3.690388 3.081601 3.910435 12 H 3.578188 3.183951 4.363375 3.861414 4.801190 13 H 3.579873 3.720035 4.343307 3.325940 3.974101 14 C 2.189202 2.337289 2.620113 2.747470 3.460907 15 H 2.392271 2.947167 2.538403 2.734743 3.114191 16 H 2.386325 2.230336 2.566069 3.365035 4.116427 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 C 1.360828 2.133908 0.000000 9 H 2.151039 3.100311 1.085564 0.000000 10 H 2.139089 2.488119 1.081338 1.811393 0.000000 11 C 2.748694 3.462510 2.190757 2.337635 2.621743 12 H 3.366337 4.118819 2.388309 2.229810 2.569664 13 H 2.736102 3.116189 2.392002 2.945756 2.537146 14 C 3.081336 3.909658 2.942437 2.877122 3.691766 15 H 3.324303 3.971229 3.579968 3.721586 4.342709 16 H 3.862040 4.801209 3.581425 3.188550 4.366864 11 12 13 14 15 11 C 0.000000 12 H 1.082902 0.000000 13 H 1.083490 1.818305 0.000000 14 C 1.357149 2.137833 2.135680 0.000000 15 H 2.135608 3.091019 2.495671 1.083517 0.000000 16 H 2.137827 2.503488 3.090938 1.082932 1.818323 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): 4.3606051 3.7817406 2.4152253 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 143.7328459171 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000353 -0.000014 -0.000116 Rot= 1.000000 -0.000004 -0.000049 0.000003 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) = 0.109558150162 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.67D-04 Max=4.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.39D-05 Max=6.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.55D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.60D-08 Max=9.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.51D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-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 0.015315927 -0.005930228 0.005795086 2 1 -0.000631358 0.000049755 -0.000718967 3 1 0.000831039 -0.000404638 0.000500512 4 6 -0.000047495 -0.003468702 0.000873794 5 1 -0.000278407 0.000220899 -0.000431486 6 6 -0.000033393 0.003480077 0.000857172 7 1 -0.000276307 -0.000218002 -0.000428911 8 6 0.015297416 0.005806437 0.005750641 9 1 -0.000635120 -0.000052893 -0.000724989 10 1 0.000833881 0.000398996 0.000507505 11 6 -0.015985578 -0.003332638 -0.006347411 12 1 0.000441039 0.000084466 0.000078791 13 1 0.000382642 0.000083793 0.000288285 14 6 -0.016019150 0.003459334 -0.006368772 15 1 0.000370081 -0.000089130 0.000284426 16 1 0.000434782 -0.000087526 0.000084324 ------------------------------------------------------------------- Cartesian Forces: Max 0.016019150 RMS 0.005105972 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 = 0.000017152 at pt 45 Maximum DWI gradient std dev = 0.021121916 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 0.52220 # 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 0.398885 -1.428527 0.531022 2 1 0 0.002136 -1.032641 1.460438 3 1 0 0.256938 -2.494680 0.422605 4 6 0 1.228683 -0.724163 -0.275910 5 1 0 1.803308 -1.221917 -1.057510 6 6 0 1.233956 0.715443 -0.276561 7 1 0 1.811933 1.208192 -1.058878 8 6 0 0.409790 1.426733 0.530006 9 1 0 0.010224 1.034752 1.459837 10 1 0 0.275350 2.493714 0.420319 11 6 0 -1.532240 0.679627 -0.269508 12 1 0 -1.986014 1.258971 0.524679 13 1 0 -1.295105 1.254754 -1.156409 14 6 0 -1.536061 -0.669831 -0.270801 15 1 0 -1.301965 -1.244505 -1.158830 16 1 0 -1.994060 -1.248091 0.521800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085333 0.000000 3 H 1.081012 1.810961 0.000000 4 C 1.354929 2.148134 2.137041 0.000000 5 H 2.130381 3.101629 2.490366 1.090344 0.000000 6 C 2.438471 2.755058 3.427578 1.439616 2.165042 7 H 3.387739 3.826702 4.280662 2.164998 2.430125 8 C 2.855280 2.660903 3.925860 2.438532 3.387837 9 H 2.661108 2.067409 3.686952 2.755221 3.826844 10 H 3.925747 3.686689 4.988429 3.427581 4.280718 11 C 2.968906 2.877305 3.708962 3.097315 3.919527 12 H 3.593109 3.174881 4.373918 3.861093 4.797613 13 H 3.594026 3.709838 4.354352 3.325793 3.967851 14 C 2.227680 2.344113 2.650609 2.765283 3.474924 15 H 2.404653 2.933620 2.548343 2.730291 3.107008 16 H 2.399756 2.216362 2.575037 3.361089 4.112774 6 7 8 9 10 6 C 0.000000 7 H 1.090357 0.000000 8 C 1.354892 2.130333 0.000000 9 H 2.148152 3.101639 1.085305 0.000000 10 H 2.137011 2.490317 1.080997 1.810928 0.000000 11 C 2.766437 3.476489 2.229096 2.344343 2.652199 12 H 3.362383 4.115171 2.401676 2.215798 2.578614 13 H 2.731509 3.108918 2.404213 2.932070 2.547043 14 C 3.097098 3.918814 2.970388 2.879533 3.710374 15 H 3.324259 3.965108 3.594131 3.711370 4.353840 16 H 3.861727 4.797651 3.596282 3.179377 4.377399 11 12 13 14 15 11 C 0.000000 12 H 1.082721 0.000000 13 H 1.083327 1.817535 0.000000 14 C 1.349464 2.134368 2.132227 0.000000 15 H 2.132183 3.093464 2.499269 1.083350 0.000000 16 H 2.134371 2.507077 3.093405 1.082757 1.817560 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): 4.3352958 3.7321369 2.3910605 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 143.4997268004 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000376 -0.000002 -0.000093 Rot= 1.000000 -0.000001 -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) = 0.106597477689 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.18D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.33D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.12D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.25D-06 Max=2.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.28D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=5.65D-08 Max=5.94D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.82D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=6.33D-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 0.017285272 -0.007065211 0.006943969 2 1 -0.000504277 -0.000056691 -0.000663014 3 1 0.001223052 -0.000542449 0.000694414 4 6 0.000412748 -0.003229682 0.000657000 5 1 -0.000230210 0.000236055 -0.000449179 6 6 0.000429441 0.003235563 0.000643033 7 1 -0.000229894 -0.000233476 -0.000447134 8 6 0.017275364 0.006928545 0.006898566 9 1 -0.000507166 0.000054472 -0.000666276 10 1 0.001227236 0.000534258 0.000698663 11 6 -0.018556505 -0.002777884 -0.007343165 12 1 0.000207526 0.000098456 -0.000000960 13 1 0.000182864 0.000094589 0.000201438 14 6 -0.018595448 0.002917806 -0.007367234 15 1 0.000172118 -0.000096479 0.000199142 16 1 0.000207879 -0.000097873 0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.018595448 RMS 0.005835328 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 = 0.000010786 at pt 45 Maximum DWI gradient std dev = 0.011201148 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 0.78332 # 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 0.415584 -1.435331 0.537638 2 1 0 -0.002998 -1.033525 1.454528 3 1 0 0.272403 -2.501177 0.431061 4 6 0 1.229142 -0.727157 -0.275283 5 1 0 1.801199 -1.219413 -1.062527 6 6 0 1.234431 0.718443 -0.275946 7 1 0 1.809824 1.205713 -1.063875 8 6 0 0.426482 1.433405 0.536579 9 1 0 0.005062 1.035618 1.453897 10 1 0 0.290864 2.500108 0.428813 11 6 0 -1.550214 0.676954 -0.276602 12 1 0 -1.985326 1.260500 0.524655 13 1 0 -1.294097 1.256260 -1.155243 14 6 0 -1.554070 -0.667024 -0.277917 15 1 0 -1.301070 -1.246017 -1.157687 16 1 0 -1.993362 -1.249610 0.521798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085056 0.000000 3 H 1.080689 1.810341 0.000000 4 C 1.350640 2.145758 2.135748 0.000000 5 H 2.127693 3.102458 2.492177 1.090559 0.000000 6 C 2.443598 2.755932 3.433848 1.445609 2.166845 7 H 3.388785 3.826599 4.282468 2.166808 2.425141 8 C 2.868757 2.666989 3.939012 2.443647 3.388869 9 H 2.667143 2.069159 3.691421 2.756050 3.826704 10 H 3.938919 3.691207 5.001320 3.433855 4.282528 11 C 2.998182 2.883822 3.731385 3.113896 3.930122 12 H 3.609992 3.171253 4.388202 3.863093 4.796550 13 H 3.610196 3.704181 4.369052 3.327913 3.964645 14 C 2.266046 2.354043 2.683798 2.783863 3.489782 15 H 2.420097 2.924690 2.564248 2.729437 3.103843 16 H 2.416147 2.208672 2.590047 3.360480 4.112140 6 7 8 9 10 6 C 0.000000 7 H 1.090569 0.000000 8 C 1.350612 2.127659 0.000000 9 H 2.145765 3.102462 1.085035 0.000000 10 H 2.135729 2.492151 1.080676 1.810307 0.000000 11 C 2.784954 3.491309 2.267335 2.354177 2.685343 12 H 3.361789 4.114559 2.418027 2.208101 2.593618 13 H 2.730543 3.105677 2.419511 2.923031 2.562907 14 C 3.113721 3.929460 2.999632 2.886012 3.732824 15 H 3.326460 3.962000 3.610301 3.705700 4.368603 16 H 3.863713 4.796581 3.613092 3.175654 4.391665 11 12 13 14 15 11 C 0.000000 12 H 1.082525 0.000000 13 H 1.083144 1.816555 0.000000 14 C 1.343984 2.132007 2.129861 0.000000 15 H 2.129836 3.095336 2.502287 1.083160 0.000000 16 H 2.132011 2.510124 3.095290 1.082556 1.816576 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): 4.3079656 3.6796390 2.3654118 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 143.2296395971 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000402 -0.000002 -0.000059 Rot= 1.000000 -0.000001 -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) = 0.103416076273 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=2.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.73D-04 Max=3.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.20D-05 Max=4.26D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.24D-06 Max=9.94D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.93D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-07 Max=2.26D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.44D-08 Max=2.74D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.45D-09 Max=4.07D-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 0.017520120 -0.007353856 0.007316117 2 1 -0.000294198 -0.000181415 -0.000527969 3 1 0.001535140 -0.000620591 0.000826113 4 6 0.000801622 -0.002656524 0.000432124 5 1 -0.000155084 0.000228896 -0.000408773 6 6 0.000815435 0.002658238 0.000421603 7 1 -0.000155508 -0.000226836 -0.000407145 8 6 0.017516859 0.007216551 0.007273040 9 1 -0.000295834 0.000179467 -0.000530543 10 1 0.001539588 0.000610054 0.000828437 11 6 -0.019240870 -0.002021152 -0.007583998 12 1 -0.000076287 0.000093832 -0.000104597 13 1 -0.000073895 0.000088317 0.000089886 14 6 -0.019279927 0.002164796 -0.007608595 15 1 -0.000082814 -0.000087698 0.000087308 16 1 -0.000074347 -0.000092080 -0.000103009 ------------------------------------------------------------------- Cartesian Forces: Max 0.019279927 RMS 0.005980015 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 = 0.000006182 at pt 34 Maximum DWI gradient std dev = 0.007668622 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 1.04448 # 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 0.432005 -1.442172 0.544417 2 1 0 -0.005622 -1.035845 1.450017 3 1 0 0.290865 -2.508283 0.440686 4 6 0 1.229953 -0.729519 -0.274878 5 1 0 1.799922 -1.217009 -1.066914 6 6 0 1.235255 0.720805 -0.275550 7 1 0 1.808540 1.203329 -1.068244 8 6 0 0.442902 1.440118 0.543320 9 1 0 0.002423 1.037918 1.449361 10 1 0 0.309376 2.507089 0.438456 11 6 0 -1.568304 0.675071 -0.283710 12 1 0 -1.987644 1.261803 0.523341 13 1 0 -1.295965 1.257525 -1.155137 14 6 0 -1.572195 -0.665007 -0.285048 15 1 0 -1.303033 -1.247262 -1.157607 16 1 0 -1.995658 -1.250889 0.520501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084772 0.000000 3 H 1.080405 1.809622 0.000000 4 C 1.347531 2.143769 2.134929 0.000000 5 H 2.125625 3.102862 2.493491 1.090794 0.000000 6 C 2.448679 2.757386 3.439750 1.450334 2.168002 7 H 3.390310 3.827104 4.284422 2.167970 2.420354 8 C 2.882310 2.674633 3.952660 2.448718 3.390381 9 H 2.674754 2.073778 3.698131 2.757474 3.827184 10 H 3.952584 3.697953 5.015407 3.439758 4.284480 11 C 3.028160 2.893963 3.756995 3.131006 3.941869 12 H 3.628584 3.172747 4.405904 3.867227 4.797820 13 H 3.628047 3.702885 4.387026 3.332186 3.964293 14 C 2.304087 2.366880 2.719439 2.802909 3.505309 15 H 2.438285 2.920219 2.585581 2.731902 3.104428 16 H 2.435304 2.206918 2.610670 3.362889 4.114299 6 7 8 9 10 6 C 0.000000 7 H 1.090802 0.000000 8 C 1.347510 2.125600 0.000000 9 H 2.143771 3.102862 1.084756 0.000000 10 H 2.134916 2.493477 1.080394 1.809588 0.000000 11 C 2.803944 3.506798 2.305260 2.366934 2.720936 12 H 3.364221 4.116743 2.437159 2.206355 2.614238 13 H 2.732913 3.106194 2.437571 2.918467 2.584196 14 C 3.130869 3.941249 3.029580 2.896127 3.758451 15 H 3.330799 3.961726 3.628147 3.704396 4.386620 16 H 3.867825 4.797835 3.631612 3.177066 4.409343 11 12 13 14 15 11 C 0.000000 12 H 1.082327 0.000000 13 H 1.082962 1.815414 0.000000 14 C 1.340085 2.130420 2.128259 0.000000 15 H 2.128246 3.096722 2.504798 1.082972 0.000000 16 H 2.130425 2.512707 3.096687 1.082353 1.815431 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): 4.2798293 3.6253530 2.3388853 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 142.9328463589 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000421 -0.000002 -0.000025 Rot= 1.000000 -0.000001 -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) = 0.100236158937 A.U. after 13 cycles NFock= 12 Conv=0.30D-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=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.54D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.87D-06 Max=8.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.74D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.87D-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 0.016869761 -0.007109049 0.007186864 2 1 -0.000088551 -0.000289858 -0.000377619 3 1 0.001747847 -0.000644986 0.000894798 4 6 0.001060037 -0.002061542 0.000283133 5 1 -0.000082216 0.000212355 -0.000346387 6 6 0.001069993 0.002059944 0.000275217 7 1 -0.000082893 -0.000210872 -0.000345064 8 6 0.016871003 0.006978407 0.007148011 9 1 -0.000089174 0.000287526 -0.000379841 10 1 0.001752036 0.000632810 0.000895746 11 6 -0.018857135 -0.001381115 -0.007396335 12 1 -0.000330273 0.000083104 -0.000196088 13 1 -0.000306026 0.000076069 -0.000012884 14 6 -0.018892823 0.001520751 -0.007418978 15 1 -0.000313555 -0.000073491 -0.000015531 16 1 -0.000328032 -0.000080052 -0.000195043 ------------------------------------------------------------------- Cartesian Forces: Max 0.018892823 RMS 0.005806753 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= -0.0001622338 Current lowest Hessian eigenvalue = 0.0000212984 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003516 at pt 34 Maximum DWI gradient std dev = 0.005499738 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 1.30566 # 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 0.448161 -1.448895 0.551223 2 1 0 -0.006061 -1.039434 1.446835 3 1 0 0.311968 -2.515764 0.451189 4 6 0 1.231024 -0.731382 -0.274595 5 1 0 1.799363 -1.214702 -1.070693 6 6 0 1.236334 0.722666 -0.275273 7 1 0 1.807973 1.201035 -1.072009 8 6 0 0.459060 1.446716 0.550089 9 1 0 0.001981 1.041481 1.446155 10 1 0 0.330525 2.514424 0.448964 11 6 0 -1.586420 0.673738 -0.290789 12 1 0 -1.992638 1.262922 0.520914 13 1 0 -1.300369 1.258588 -1.155981 14 6 0 -1.590341 -0.663540 -0.292148 15 1 0 -1.307520 -1.248286 -1.158479 16 1 0 -2.000628 -1.251968 0.518086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084480 0.000000 3 H 1.080169 1.808868 0.000000 4 C 1.345241 2.142100 2.134349 0.000000 5 H 2.123960 3.102938 2.494240 1.091046 0.000000 6 C 2.453566 2.759383 3.445232 1.454057 2.168660 7 H 3.392064 3.828184 4.286346 2.168634 2.415753 8 C 2.895632 2.683549 3.966443 2.453598 3.392123 9 H 2.683646 2.080931 3.706756 2.759451 3.828247 10 H 3.966383 3.706608 5.030222 3.445242 4.286400 11 C 3.058443 2.907203 3.785146 3.148430 3.954489 12 H 3.648612 3.178783 4.426572 3.873252 4.801157 13 H 3.647241 3.705508 4.407761 3.338378 3.966456 14 C 2.341698 2.382289 2.757184 2.822235 3.521365 15 H 2.458809 2.919773 2.611565 2.737270 3.108304 16 H 2.456918 2.210440 2.636239 3.367926 4.118925 6 7 8 9 10 6 C 0.000000 7 H 1.091053 0.000000 8 C 1.345224 2.123941 0.000000 9 H 2.142099 3.102936 1.084468 0.000000 10 H 2.134340 2.494233 1.080160 1.808837 0.000000 11 C 2.823221 3.522818 2.342768 2.382273 2.758630 12 H 3.369281 4.121392 2.458751 2.209889 2.639796 13 H 2.738197 3.110008 2.457979 2.917938 2.610132 14 C 3.148324 3.953905 3.059835 2.909344 3.786612 15 H 3.337049 3.963956 3.647335 3.707013 4.407386 16 H 3.873825 4.801153 3.651574 3.183027 4.429984 11 12 13 14 15 11 C 0.000000 12 H 1.082133 0.000000 13 H 1.082789 1.814176 0.000000 14 C 1.337284 2.129358 2.127174 0.000000 15 H 2.127169 3.097727 2.506885 1.082796 0.000000 16 H 2.129364 2.514904 3.097702 1.082156 1.814189 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): 4.2517556 3.5701034 2.3119192 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 142.6179194965 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000435 -0.000002 0.000005 Rot= 1.000000 -0.000001 -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) = 0.971755570632E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.01D-05 Max=3.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.91D-06 Max=6.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.28D-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=6.13D-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 0.015793686 -0.006568402 0.006769543 2 1 0.000076865 -0.000368040 -0.000242298 3 1 0.001861597 -0.000627718 0.000909292 4 6 0.001207952 -0.001554677 0.000210786 5 1 -0.000022861 0.000192752 -0.000281959 6 6 0.001214509 0.001550706 0.000204779 7 1 -0.000023627 -0.000191801 -0.000280838 8 6 0.015797918 0.006447670 0.006735728 9 1 0.000077026 0.000365289 -0.000244308 10 1 0.001865268 0.000614623 0.000909297 11 6 -0.017901371 -0.000921869 -0.006978348 12 1 -0.000524051 0.000071169 -0.000262325 13 1 -0.000481337 0.000062921 -0.000093514 14 6 -0.017931929 0.001053447 -0.006997977 15 1 -0.000487679 -0.000058965 -0.000096110 16 1 -0.000521967 -0.000067107 -0.000261749 ------------------------------------------------------------------- Cartesian Forces: Max 0.017931929 RMS 0.005468858 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 = 0.000001981 at pt 34 Maximum DWI gradient std dev = 0.004123369 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.56687 # 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 0.464078 -1.455405 0.557970 2 1 0 -0.004678 -1.044086 1.444838 3 1 0 0.335270 -2.523401 0.462284 4 6 0 1.232299 -0.732855 -0.274360 5 1 0 1.799401 -1.212478 -1.073932 6 6 0 1.237615 0.724134 -0.275045 7 1 0 1.808001 1.198819 -1.075234 8 6 0 0.474983 1.453105 0.556803 9 1 0 0.003368 1.046100 1.444135 10 1 0 0.353870 2.521899 0.460056 11 6 0 -1.604517 0.672779 -0.297813 12 1 0 -1.999932 1.263889 0.517572 13 1 0 -1.306901 1.259484 -1.157635 14 6 0 -1.608467 -0.662449 -0.299190 15 1 0 -1.314126 -1.249127 -1.160163 16 1 0 -2.007898 -1.252883 0.514751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084182 0.000000 3 H 1.079982 1.808134 0.000000 4 C 1.343509 2.140705 2.133860 0.000000 5 H 2.122547 3.102783 2.494426 1.091310 0.000000 6 C 2.458182 2.761863 3.450269 1.456998 2.168937 7 H 3.393875 3.829777 4.288102 2.168916 2.411313 8 C 2.908531 2.693445 3.980082 2.458207 3.393923 9 H 2.693524 2.090202 3.716924 2.761915 3.829826 10 H 3.980035 3.716800 5.045334 3.450279 4.288152 11 C 3.088789 2.923002 3.815244 3.166052 3.967772 12 H 3.669814 3.188668 4.449695 3.880909 4.806268 13 H 3.667464 3.711480 4.430698 3.346211 3.970733 14 C 2.378854 2.399879 2.796622 2.841746 3.537841 15 H 2.481237 2.922793 2.641328 2.745080 3.114937 16 H 2.480635 2.218456 2.665972 3.375204 4.125660 6 7 8 9 10 6 C 0.000000 7 H 1.091316 0.000000 8 C 1.343495 2.122533 0.000000 9 H 2.140702 3.102780 1.084173 0.000000 10 H 2.133855 2.494424 1.079976 1.808105 0.000000 11 C 2.842687 3.539263 2.379831 2.399801 2.798015 12 H 3.376579 4.128149 2.482447 2.217917 2.669509 13 H 2.745930 3.116582 2.480302 2.920881 2.639844 14 C 3.165972 3.967218 3.090155 2.925121 3.816712 15 H 3.344933 3.968291 3.667552 3.712980 4.430344 16 H 3.881459 4.806244 3.672715 3.192846 4.453079 11 12 13 14 15 11 C 0.000000 12 H 1.081950 0.000000 13 H 1.082632 1.812907 0.000000 14 C 1.335235 2.128644 2.126428 0.000000 15 H 2.126428 3.098447 2.508623 1.082636 0.000000 16 H 2.128650 2.516786 3.098429 1.081969 1.812917 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): 4.2243245 3.5144654 2.2848093 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 142.2915284086 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000443 -0.000002 0.000029 Rot= 1.000000 -0.000001 -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) = 0.942965221223E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.92D-04 Max=2.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.21D-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=2.00D-07 Max=1.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.98D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.75D-09 Max=4.33D-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 0.014533216 -0.005893020 0.006211583 2 1 0.000195758 -0.000414279 -0.000133024 3 1 0.001888503 -0.000581733 0.000882551 4 6 0.001284912 -0.001153828 0.000190068 5 1 0.000020659 0.000172940 -0.000224658 6 6 0.001288840 0.001148187 0.000185472 7 1 0.000019877 -0.000172424 -0.000223716 8 6 0.014539327 0.005783401 0.006182881 9 1 0.000196485 0.000411246 -0.000134862 10 1 0.001891564 0.000568361 0.000881957 11 6 -0.016664650 -0.000610561 -0.006447787 12 1 -0.000654864 0.000059714 -0.000302269 13 1 -0.000595866 0.000050737 -0.000149768 14 6 -0.016689549 0.000732172 -0.006464181 15 1 -0.000601167 -0.000045931 -0.000152220 16 1 -0.000653044 -0.000054983 -0.000302027 ------------------------------------------------------------------- Cartesian Forces: Max 0.016689549 RMS 0.005053741 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 = 0.000001078 at pt 34 Maximum DWI gradient std dev = 0.003255139 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.82811 # 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 0.479786 -1.461647 0.564615 2 1 0 -0.001800 -1.049587 1.443863 3 1 0 0.360309 -2.531005 0.473717 4 6 0 1.233754 -0.734023 -0.274129 5 1 0 1.799923 -1.210324 -1.076714 6 6 0 1.239074 0.725295 -0.274818 7 1 0 1.808512 1.196669 -1.078004 8 6 0 0.490698 1.459229 0.563419 9 1 0 0.006257 1.051562 1.443137 10 1 0 0.378948 2.529328 0.471478 11 6 0 -1.622591 0.672078 -0.304770 12 1 0 -2.009172 1.264729 0.513503 13 1 0 -1.315174 1.260242 -1.159959 14 6 0 -1.626565 -0.661616 -0.306164 15 1 0 -1.322465 -1.249817 -1.162516 16 1 0 -2.017115 -1.253659 0.510684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083880 0.000000 3 H 1.079844 1.807458 0.000000 4 C 1.342161 2.139549 2.133383 0.000000 5 H 2.121293 3.102475 2.494098 1.091583 0.000000 6 C 2.462495 2.764749 3.454855 1.459328 2.168919 7 H 3.395638 3.831803 4.289602 2.168902 2.407008 8 C 2.920897 2.704052 3.993372 2.462513 3.395676 9 H 2.704118 2.101165 3.728259 2.764790 3.831842 10 H 3.993335 3.728155 5.060368 3.454863 4.289646 11 C 3.119071 2.940886 3.846775 3.183829 3.981575 12 H 3.691971 3.201745 4.474776 3.889979 4.812886 13 H 3.688457 3.720235 4.455299 3.355416 3.976739 14 C 2.415579 2.419293 2.837340 2.861414 3.554665 15 H 2.505187 2.928729 2.674028 2.754910 3.123816 16 H 2.506130 2.230238 2.699097 3.384391 4.134186 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 C 1.342149 2.121282 0.000000 9 H 2.139545 3.102472 1.083873 0.000000 10 H 2.133380 2.494098 1.079839 1.807433 0.000000 11 C 2.862317 3.556059 2.416475 2.419160 2.838679 12 H 3.385784 4.136694 2.507922 2.229712 2.702608 13 H 2.755689 3.125407 2.504157 2.926745 2.672492 14 C 3.183770 3.981044 3.120411 2.942982 3.848238 15 H 3.354184 3.974349 3.688542 3.721730 4.454960 16 H 3.890506 4.812844 3.694817 3.205862 4.478130 11 12 13 14 15 11 C 0.000000 12 H 1.081781 0.000000 13 H 1.082493 1.811664 0.000000 14 C 1.333701 2.128156 2.125904 0.000000 15 H 2.125908 3.098959 2.510071 1.082495 0.000000 16 H 2.128163 2.518402 3.098946 1.081797 1.811671 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): 4.1978891 3.4588014 2.2577360 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 141.9584303565 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000444 -0.000002 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) = 0.916303793948E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=2.75D-04 Max=2.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.70D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.22D-06 Max=8.89D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.71D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.21D-09 Max=4.05D-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 0.013216665 -0.005179425 0.005602182 2 1 0.000274458 -0.000432415 -0.000050322 3 1 0.001845341 -0.000518426 0.000827477 4 6 0.001322524 -0.000848056 0.000198266 5 1 0.000049872 0.000153973 -0.000177493 6 6 0.001324551 0.000841226 0.000194715 7 1 0.000049105 -0.000153793 -0.000176717 8 6 0.013223816 0.005081014 0.005578244 9 1 0.000275570 0.000429253 -0.000051989 10 1 0.001847786 0.000505337 0.000826536 11 6 -0.015313868 -0.000402892 -0.005873004 12 1 -0.000731695 0.000049175 -0.000320226 13 1 -0.000658146 0.000040108 -0.000184418 14 6 -0.015333338 0.000513879 -0.005886388 15 1 -0.000662523 -0.000034876 -0.000186667 16 1 -0.000730120 -0.000044080 -0.000320196 ------------------------------------------------------------------- Cartesian Forces: Max 0.015333338 RMS 0.004610837 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 = 0.000000532 at pt 34 Maximum DWI gradient std dev = 0.002728448 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 2.08935 # 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 0.495316 -1.467594 0.571138 2 1 0 0.002321 -1.055733 1.443761 3 1 0 0.386631 -2.538422 0.485273 4 6 0 1.235389 -0.734952 -0.273868 5 1 0 1.800830 -1.208230 -1.079127 6 6 0 1.240711 0.726215 -0.274561 7 1 0 1.809408 1.194576 -1.080406 8 6 0 0.506237 1.465060 0.569915 9 1 0 0.010396 1.057663 1.443013 10 1 0 0.405305 2.536560 0.483019 11 6 0 -1.640657 0.671557 -0.311657 12 1 0 -2.020064 1.265458 0.508860 13 1 0 -1.324852 1.260884 -1.162826 14 6 0 -1.644651 -0.660964 -0.313066 15 1 0 -1.332203 -1.250381 -1.165412 16 1 0 -2.027986 -1.254313 0.506042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083579 0.000000 3 H 1.079749 1.806864 0.000000 4 C 1.341085 2.138599 2.132883 0.000000 5 H 2.120144 3.102072 2.493334 1.091859 0.000000 6 C 2.466499 2.767955 3.458996 1.461177 2.168672 7 H 3.397291 3.834171 4.290794 2.168658 2.402822 8 C 2.932675 2.715131 4.006163 2.466513 3.397321 9 H 2.715186 2.113412 3.740407 2.767988 3.834203 10 H 4.006134 3.740319 5.075017 3.459004 4.290832 11 C 3.149233 2.960473 3.879298 3.201771 3.995803 12 H 3.714914 3.217454 4.501360 3.900292 4.820795 13 H 3.710018 3.731273 4.481086 3.365775 3.984146 14 C 2.451923 2.440246 2.878941 2.881257 3.571790 15 H 2.530338 2.937111 2.708911 2.766414 3.134504 16 H 2.533136 2.245194 2.734912 3.395234 4.144239 6 7 8 9 10 6 C 0.000000 7 H 1.091863 0.000000 8 C 1.341076 2.120136 0.000000 9 H 2.138596 3.102069 1.083573 0.000000 10 H 2.132881 2.493336 1.079745 1.806842 0.000000 11 C 2.882125 3.573160 2.452748 2.440066 2.880227 12 H 3.396643 4.146763 2.534910 2.244680 2.738391 13 H 2.767128 3.136044 2.529223 2.935061 2.707323 14 C 3.201728 3.995292 3.150549 2.962545 3.880751 15 H 3.364585 3.981803 3.710100 3.732763 4.480756 16 H 3.900797 4.820733 3.717709 3.221514 4.504681 11 12 13 14 15 11 C 0.000000 12 H 1.081627 0.000000 13 H 1.082372 1.810490 0.000000 14 C 1.332527 2.127816 2.125527 0.000000 15 H 2.125532 3.099320 2.511277 1.082372 0.000000 16 H 2.127823 2.519785 3.099312 1.081641 1.810494 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): 4.1726538 3.4033201 2.2307992 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 141.6218607740 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000439 -0.000002 0.000056 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) = 0.891904154516E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0043 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=3.97D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.30D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.21D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.43D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.69D-09 Max=3.34D-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 0.011912500 -0.004480307 0.004991092 2 1 0.000322775 -0.000428042 0.000009801 3 1 0.001749464 -0.000446913 0.000754956 4 6 0.001341017 -0.000619680 0.000219966 5 1 0.000067563 0.000136118 -0.000140396 6 6 0.001341745 0.000611999 0.000217175 7 1 0.000066816 -0.000136184 -0.000139771 8 6 0.011920050 0.004392674 0.004971360 9 1 0.000324114 0.000424863 0.000008317 10 1 0.001751340 0.000434506 0.000753853 11 6 -0.013943364 -0.000264195 -0.005293072 12 1 -0.000766661 0.000039685 -0.000321788 13 1 -0.000680247 0.000031154 -0.000201870 14 6 -0.013958027 0.000364597 -0.005303864 15 1 -0.000683800 -0.000025811 -0.000203885 16 1 -0.000765285 -0.000034465 -0.000321874 ------------------------------------------------------------------- Cartesian Forces: Max 0.013958027 RMS 0.004167701 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 = 0.000000197 at pt 34 Maximum DWI gradient std dev = 0.002442567 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 2.35061 # 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 0.510693 -1.473227 0.577533 2 1 0 0.007514 -1.062332 1.444411 3 1 0 0.413806 -2.545526 0.496777 4 6 0 1.237222 -0.735692 -0.273558 5 1 0 1.802041 -1.206193 -1.081253 6 6 0 1.242545 0.726945 -0.274254 7 1 0 1.810607 1.192536 -1.082524 8 6 0 0.521625 1.470581 0.576286 9 1 0 0.015611 1.064214 1.443642 10 1 0 0.432510 2.543473 0.494504 11 6 0 -1.658743 0.671164 -0.318476 12 1 0 -2.032383 1.266085 0.503764 13 1 0 -1.335670 1.261430 -1.166127 14 6 0 -1.662753 -0.660442 -0.319899 15 1 0 -1.343073 -1.250840 -1.168742 16 1 0 -2.040283 -1.254858 0.500945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083283 0.000000 3 H 1.079691 1.806363 0.000000 4 C 1.340208 2.137824 2.132353 0.000000 5 H 2.119070 3.101613 2.492226 1.092137 0.000000 6 C 2.470203 2.771393 3.462710 1.462647 2.168250 7 H 3.398802 3.836792 4.291660 2.168239 2.398744 8 C 2.943829 2.726463 4.018340 2.470213 3.398826 9 H 2.726510 2.126562 3.753043 2.771420 3.836818 10 H 4.018319 3.752969 5.089033 3.462716 4.291692 11 C 3.179260 2.981475 3.912440 3.219918 4.010401 12 H 3.738517 3.235356 4.529047 3.911734 4.829829 13 H 3.731991 3.744186 4.507641 3.377122 3.992693 14 C 2.487945 2.462539 2.921061 2.901322 3.589192 15 H 2.556440 2.947574 2.745322 2.779327 3.146648 16 H 2.561451 2.262890 2.772795 3.407555 4.155620 6 7 8 9 10 6 C 0.000000 7 H 1.092140 0.000000 8 C 1.340200 2.119064 0.000000 9 H 2.137822 3.101610 1.083278 0.000000 10 H 2.132351 2.492228 1.079688 1.806343 0.000000 11 C 2.902160 3.590540 2.488708 2.462318 2.922296 12 H 3.408978 4.158159 2.563208 2.262389 2.776238 13 H 2.779983 3.148141 2.555248 2.945463 2.743682 14 C 3.219888 4.009906 3.180552 2.983525 3.913879 15 H 3.375968 3.990390 3.732071 3.745671 4.507316 16 H 3.912216 4.829748 3.741265 3.239363 4.532335 11 12 13 14 15 11 C 0.000000 12 H 1.081489 0.000000 13 H 1.082267 1.809411 0.000000 14 C 1.331613 2.127570 2.125247 0.000000 15 H 2.125252 3.099570 2.512282 1.082266 0.000000 16 H 2.127577 2.520957 3.099567 1.081501 1.809412 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): 4.1487357 3.3481267 2.2040480 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 141.2839519806 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000425 -0.000002 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) = 0.869788657343E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=5.04D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=3.09D-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 0.010656937 -0.003821616 0.004404436 2 1 0.000349747 -0.000406795 0.000052421 3 1 0.001616745 -0.000373966 0.000673372 4 6 0.001351805 -0.000451563 0.000245690 5 1 0.000076558 0.000119345 -0.000112000 6 6 0.001351683 0.000443244 0.000243442 7 1 0.000075842 -0.000119581 -0.000111518 8 6 0.010664361 0.003744098 0.004388326 9 1 0.000351198 0.000403686 0.000051100 10 1 0.001618121 0.000362507 0.000672244 11 6 -0.012605756 -0.000170920 -0.004729932 12 1 -0.000771015 0.000031336 -0.000312086 13 1 -0.000673615 0.000023815 -0.000206456 14 6 -0.012616374 0.000261146 -0.004738579 15 1 -0.000676441 -0.000018572 -0.000208224 16 1 -0.000769796 -0.000026163 -0.000312236 ------------------------------------------------------------------- Cartesian Forces: Max 0.012616374 RMS 0.003739401 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002326228 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.61186 # 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 0.525939 -1.478534 0.583798 2 1 0 0.013682 -1.069207 1.445729 3 1 0 0.441427 -2.552218 0.508083 4 6 0 1.239284 -0.736284 -0.273182 5 1 0 1.803490 -1.204214 -1.083169 6 6 0 1.244606 0.727524 -0.273881 7 1 0 1.812043 1.190551 -1.084431 8 6 0 0.536882 1.475777 0.582529 9 1 0 0.021804 1.071036 1.444939 10 1 0 0.460157 2.549971 0.505790 11 6 0 -1.676882 0.670866 -0.325231 12 1 0 -2.045960 1.266619 0.498307 13 1 0 -1.347422 1.261894 -1.169772 14 6 0 -1.680905 -0.660015 -0.326665 15 1 0 -1.354871 -1.251211 -1.172414 16 1 0 -2.053839 -1.255302 0.495486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082996 0.000000 3 H 1.079663 1.805953 0.000000 4 C 1.339482 2.137193 2.131799 0.000000 5 H 2.118057 3.101123 2.490866 1.092412 0.000000 6 C 2.473618 2.774973 3.466016 1.463818 2.167697 7 H 3.400156 3.839573 4.292203 2.167688 2.394780 8 C 2.954331 2.737846 4.029814 2.473626 3.400176 9 H 2.737886 2.140259 3.765866 2.774996 3.839595 10 H 4.029797 3.765804 5.102224 3.466022 4.292230 11 C 3.209155 3.003691 3.945873 3.238333 4.025342 12 H 3.762691 3.255122 4.557489 3.924238 4.839871 13 H 3.754255 3.758654 4.534603 3.389341 4.002178 14 C 2.523703 2.486050 2.963365 2.921675 3.606863 15 H 2.583294 2.959854 2.782693 2.793459 3.159971 16 H 2.590924 2.283032 2.812206 3.421241 4.168182 6 7 8 9 10 6 C 0.000000 7 H 1.092415 0.000000 8 C 1.339475 2.118052 0.000000 9 H 2.137191 3.101121 1.082992 0.000000 10 H 2.131798 2.490868 1.079661 1.805936 0.000000 11 C 2.922488 3.608192 2.524413 2.485793 2.964551 12 H 3.422678 4.170735 2.592665 2.282545 2.815612 13 H 2.794061 3.161422 2.582035 2.957688 2.781005 14 C 3.238312 4.024859 3.210423 3.005717 3.947295 15 H 3.388220 3.999911 3.754334 3.760133 4.534279 16 H 3.924699 4.839770 3.765396 3.259080 4.560744 11 12 13 14 15 11 C 0.000000 12 H 1.081367 0.000000 13 H 1.082177 1.808442 0.000000 14 C 1.330888 2.127384 2.125034 0.000000 15 H 2.125039 3.099739 2.513117 1.082175 0.000000 16 H 2.127392 2.521935 3.099739 1.081378 1.808442 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): 4.1262075 3.2932610 2.1775016 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 140.9460893550 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000403 -0.000001 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) = 0.849909636322E-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=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.61D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.57D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.23D-08 Max=1.62D-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 0.009468660 -0.003214441 0.003855203 2 1 0.000362227 -0.000373631 0.000082078 3 1 0.001460821 -0.000304282 0.000588836 4 6 0.001360264 -0.000329054 0.000269821 5 1 0.000079415 0.000103526 -0.000090646 6 6 0.001359598 0.000320290 0.000267973 7 1 0.000078732 -0.000103868 -0.000090286 8 6 0.009475608 0.003146211 0.003842078 9 1 0.000363674 0.000370618 0.000080952 10 1 0.001461777 0.000293962 0.000587754 11 6 -0.011329812 -0.000107777 -0.004195508 12 1 -0.000753817 0.000024187 -0.000295177 13 1 -0.000647536 0.000017950 -0.000201880 14 6 -0.011337156 0.000188435 -0.004202441 15 1 -0.000649726 -0.000012944 -0.000203402 16 1 -0.000752728 -0.000019182 -0.000295354 ------------------------------------------------------------------- Cartesian Forces: Max 0.011337156 RMS 0.003333974 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002319391 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.87313 # 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 0.541067 -1.483497 0.589935 2 1 0 0.020780 -1.076188 1.447658 3 1 0 0.469112 -2.558422 0.519069 4 6 0 1.241615 -0.736758 -0.272731 5 1 0 1.805126 -1.202301 -1.084938 6 6 0 1.246935 0.727983 -0.273433 7 1 0 1.813665 1.188630 -1.086194 8 6 0 0.552020 1.480632 0.588645 9 1 0 0.028930 1.077958 1.446848 10 1 0 0.487863 2.555981 0.516754 11 6 0 -1.695111 0.670640 -0.331923 12 1 0 -2.060677 1.267067 0.492554 13 1 0 -1.359952 1.262290 -1.173682 14 6 0 -1.699144 -0.659659 -0.333368 15 1 0 -1.367441 -1.251510 -1.176352 16 1 0 -2.068534 -1.255652 0.489729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082723 0.000000 3 H 1.079659 1.805630 0.000000 4 C 1.338872 2.136678 2.131236 0.000000 5 H 2.117101 3.100619 2.489345 1.092682 0.000000 6 C 2.476751 2.778605 3.468938 1.464751 2.167052 7 H 3.401349 3.842427 4.292446 2.167045 2.390946 8 C 2.964150 2.749081 4.040504 2.476758 3.401365 9 H 2.749116 2.154162 3.778597 2.778624 3.842446 10 H 4.040491 3.778545 5.114438 3.468942 4.292468 11 C 3.238923 3.026979 3.979308 3.257090 4.040618 12 H 3.787368 3.276512 4.586382 3.937780 4.850844 13 H 3.776713 3.774431 4.561658 3.402361 4.012455 14 C 2.559246 2.510715 3.005543 2.942395 3.624807 15 H 2.610744 2.973773 2.820532 2.808678 3.174264 16 H 2.621444 2.305443 2.852669 3.436231 4.181825 6 7 8 9 10 6 C 0.000000 7 H 1.092684 0.000000 8 C 1.338867 2.117096 0.000000 9 H 2.136676 3.100617 1.082720 0.000000 10 H 2.131235 2.489346 1.079657 1.805615 0.000000 11 C 2.943186 3.626120 2.559909 2.510429 3.006683 12 H 3.437680 4.184390 2.623172 2.304972 2.856036 13 H 2.809233 3.175677 2.609426 2.971557 2.818799 14 C 3.257073 4.040142 3.240169 3.028981 3.980710 15 H 3.401267 4.010217 3.776790 3.775904 4.561332 16 H 3.938218 4.850724 3.790032 3.280422 4.589602 11 12 13 14 15 11 C 0.000000 12 H 1.081261 0.000000 13 H 1.082100 1.807590 0.000000 14 C 1.330306 2.127234 2.124869 0.000000 15 H 2.124873 3.099847 2.513813 1.082098 0.000000 16 H 2.127242 2.522733 3.099849 1.081271 1.807588 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): 4.1051245 3.2387252 2.1511643 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 140.6091842923 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000373 -0.000001 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) = 0.832174156475E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=3.62D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.81D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-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 0.008357017 -0.002662275 0.003349212 2 1 0.000364746 -0.000332644 0.000102251 3 1 0.001293016 -0.000240909 0.000505698 4 6 0.001368005 -0.000240382 0.000289025 5 1 0.000078155 0.000088562 -0.000074656 6 6 0.001367024 0.000231277 0.000287441 7 1 0.000077513 -0.000088964 -0.000074405 8 6 0.008363182 0.002602554 0.003338578 9 1 0.000366118 0.000329757 0.000101292 10 1 0.001293627 0.000231803 0.000504715 11 6 -0.010130583 -0.000064901 -0.003695977 12 1 -0.000721886 0.000018250 -0.000274011 13 1 -0.000609010 0.000013362 -0.000191059 14 6 -0.010135354 0.000136684 -0.003701553 15 1 -0.000610657 -0.000008679 -0.000192351 16 1 -0.000720914 -0.000013493 -0.000274201 ------------------------------------------------------------------- Cartesian Forces: Max 0.010135354 RMS 0.002955525 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002370827 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.13439 # 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 0.556079 -1.488095 0.595943 2 1 0 0.028802 -1.083106 1.450166 3 1 0 0.496502 -2.564080 0.529635 4 6 0 1.244265 -0.737139 -0.272197 5 1 0 1.806912 -1.200469 -1.086616 6 6 0 1.249583 0.728346 -0.272901 7 1 0 1.815437 1.186788 -1.087866 8 6 0 0.567044 1.485123 0.594634 9 1 0 0.036981 1.084814 1.449336 10 1 0 0.515270 2.561447 0.527298 11 6 0 -1.713467 0.670469 -0.338556 12 1 0 -2.076448 1.267436 0.486554 13 1 0 -1.373140 1.262631 -1.177793 14 6 0 -1.717507 -0.659358 -0.340010 15 1 0 -1.380662 -1.251749 -1.180488 16 1 0 -2.084283 -1.255917 0.483726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082467 0.000000 3 H 1.079671 1.805382 0.000000 4 C 1.338357 2.136253 2.130680 0.000000 5 H 2.116203 3.100115 2.487745 1.092943 0.000000 6 C 2.479607 2.782198 3.471494 1.465496 2.166351 7 H 3.402381 3.845269 4.292425 2.166345 2.387272 8 C 2.973239 2.759971 4.050339 2.479612 3.402393 9 H 2.760001 2.167936 3.790969 2.782216 3.845286 10 H 4.050329 3.790924 5.125562 3.471498 4.292443 11 C 3.268566 3.051238 4.012484 3.276269 4.056238 12 H 3.812495 3.299345 4.615457 3.952361 4.862705 13 H 3.799279 3.791318 4.588528 3.416137 4.023420 14 C 2.594611 2.536511 3.047308 2.963569 3.643041 15 H 2.638661 2.989209 2.858405 2.824899 3.189368 16 H 2.652925 2.330021 2.893761 3.452503 4.196480 6 7 8 9 10 6 C 0.000000 7 H 1.092945 0.000000 8 C 1.338352 2.116199 0.000000 9 H 2.136252 3.100113 1.082464 0.000000 10 H 2.130678 2.487745 1.079670 1.805369 0.000000 11 C 2.964342 3.644340 2.595233 2.536200 3.048405 12 H 3.453964 4.199056 2.654641 2.329567 2.897090 13 H 2.825414 3.190746 2.637293 2.986949 2.856632 14 C 3.276255 4.055766 3.269791 3.053216 4.013864 15 H 3.415066 4.021205 3.799353 3.792785 4.588197 16 H 3.952777 4.862564 3.815119 3.303209 4.618641 11 12 13 14 15 11 C 0.000000 12 H 1.081171 0.000000 13 H 1.082034 1.806852 0.000000 14 C 1.329833 2.127106 2.124738 0.000000 15 H 2.124742 3.099909 2.514393 1.082032 0.000000 16 H 2.127114 2.523367 3.099912 1.081179 1.806850 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): 4.0855410 3.1845039 2.1250348 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 140.2738803244 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000335 -0.000001 0.000045 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) = 0.816459835982E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.42D-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 0.007326368 -0.002165378 0.002888662 2 1 0.000360038 -0.000287202 0.000115252 3 1 0.001122514 -0.000185577 0.000427055 4 6 0.001374197 -0.000176339 0.000301286 5 1 0.000074442 0.000074410 -0.000062548 6 6 0.001373051 0.000166992 0.000299877 7 1 0.000073848 -0.000074841 -0.000062388 8 6 0.007331553 0.002113387 0.002880074 9 1 0.000361276 0.000284451 0.000114450 10 1 0.001122852 0.000177700 0.000426194 11 6 -0.009015147 -0.000035876 -0.003234182 12 1 -0.000680221 0.000013466 -0.000250654 13 1 -0.000563132 0.000009834 -0.000176225 14 6 -0.009017958 0.000099504 -0.003238698 15 1 -0.000564324 -0.000005519 -0.000177308 16 1 -0.000679357 -0.000009012 -0.000250846 ------------------------------------------------------------------- Cartesian Forces: Max 0.009017958 RMS 0.002605967 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 = 0.002439073 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.39565 # 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 0.570972 -1.492299 0.601821 2 1 0 0.037756 -1.089795 1.453229 3 1 0 0.523266 -2.569150 0.539699 4 6 0 1.247288 -0.737447 -0.271575 5 1 0 1.808828 -1.198739 -1.088244 6 6 0 1.252602 0.728633 -0.272282 7 1 0 1.817339 1.185046 -1.089491 8 6 0 0.581946 1.489221 0.600496 9 1 0 0.045965 1.091436 1.452381 10 1 0 0.542047 2.566329 0.537341 11 6 0 -1.731983 0.670341 -0.345126 12 1 0 -2.093209 1.267733 0.480346 13 1 0 -1.386893 1.262928 -1.182043 14 6 0 -1.736027 -0.659100 -0.346589 15 1 0 -1.394442 -1.251938 -1.184763 16 1 0 -2.101021 -1.256106 0.477513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082231 0.000000 3 H 1.079695 1.805200 0.000000 4 C 1.337919 2.135899 2.130143 0.000000 5 H 2.115369 3.099621 2.486140 1.093191 0.000000 6 C 2.482180 2.785664 3.473703 1.466089 2.165628 7 H 3.403255 3.848018 4.292187 2.165623 2.383801 8 C 2.981541 2.770311 4.059250 2.482184 3.403265 9 H 2.770337 2.181247 3.802721 2.785680 3.848034 10 H 4.059243 3.802684 5.135513 3.473707 4.292202 11 C 3.298078 3.076384 4.045165 3.295956 4.072226 12 H 3.838020 3.323471 4.644473 3.968003 4.875434 13 H 3.821869 3.809146 4.614967 3.430649 4.035001 14 C 2.629819 2.563426 3.088398 2.985286 3.661593 15 H 2.666929 3.006075 2.895931 2.842068 3.205166 16 H 2.685291 2.356704 2.935104 3.470059 4.212103 6 7 8 9 10 6 C 0.000000 7 H 1.093193 0.000000 8 C 1.337915 2.115366 0.000000 9 H 2.135899 3.099620 1.082228 0.000000 10 H 2.130142 2.486140 1.079695 1.805189 0.000000 11 C 2.986043 3.662879 2.630406 2.563095 3.089454 12 H 3.471532 4.214690 2.686997 2.356268 2.938396 13 H 2.842547 3.206514 2.665518 3.003779 2.894122 14 C 3.295941 4.071754 3.299281 3.078338 4.046522 15 H 3.429596 4.032804 3.821939 3.810604 4.614628 16 H 3.968397 4.875271 3.840607 3.327292 4.647622 11 12 13 14 15 11 C 0.000000 12 H 1.081095 0.000000 13 H 1.081979 1.806223 0.000000 14 C 1.329447 2.126990 2.124634 0.000000 15 H 2.124637 3.099937 2.514879 1.081977 0.000000 16 H 2.126998 2.523853 3.099941 1.081102 1.806221 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): 4.0675178 3.1305791 2.0991132 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 139.9406979288 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000290 -0.000001 0.000035 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) = 0.802625406356E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.22D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.34D-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=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-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 0.006378541 -0.001723031 0.002473716 2 1 0.000349605 -0.000240086 0.000122495 3 1 0.000956650 -0.000138971 0.000355109 4 6 0.001376514 -0.000130018 0.000305534 5 1 0.000069623 0.000061112 -0.000053056 6 6 0.001375301 0.000120520 0.000304243 7 1 0.000069083 -0.000061550 -0.000052971 8 6 0.006382632 0.001678025 0.002466802 9 1 0.000350669 0.000237481 0.000121835 10 1 0.000956779 0.000132283 0.000354373 11 6 -0.007985935 -0.000016436 -0.002811063 12 1 -0.000632493 0.000009722 -0.000226523 13 1 -0.000513560 0.000007150 -0.000159064 14 6 -0.007987293 0.000072622 -0.002814751 15 1 -0.000514382 -0.000003221 -0.000159964 16 1 -0.000631733 -0.000005603 -0.000226715 ------------------------------------------------------------------- Cartesian Forces: Max 0.007987293 RMS 0.002285967 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 = 0.002494493 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.65691 # 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 0.585730 -1.496074 0.607567 2 1 0 0.047647 -1.096086 1.456824 3 1 0 0.549103 -2.573600 0.549206 4 6 0 1.250741 -0.737695 -0.270867 5 1 0 1.810874 -1.197138 -1.089850 6 6 0 1.256053 0.728857 -0.271577 7 1 0 1.819369 1.183432 -1.091096 8 6 0 0.596713 1.492893 0.606226 9 1 0 0.055884 1.097654 1.455959 10 1 0 0.567893 2.570598 0.546827 11 6 0 -1.750687 0.670247 -0.351629 12 1 0 -2.110909 1.267969 0.473961 13 1 0 -1.401134 1.263188 -1.186380 14 6 0 -1.754733 -0.658875 -0.353101 15 1 0 -1.408704 -1.252088 -1.189123 16 1 0 -2.118699 -1.256226 0.471123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082017 0.000000 3 H 1.079726 1.805069 0.000000 4 C 1.337545 2.135602 2.129639 0.000000 5 H 2.114608 3.099150 2.484596 1.093422 0.000000 6 C 2.484461 2.788913 3.475584 1.466562 2.164915 7 H 3.403979 3.850597 4.291789 2.164911 2.380586 8 C 2.988988 2.779893 4.067171 2.484465 3.403987 9 H 2.779916 2.193756 3.813603 2.788927 3.850611 10 H 4.067165 3.813571 5.144233 3.475587 4.291800 11 C 3.327439 3.102329 4.077141 3.316232 4.088620 12 H 3.863891 3.348753 4.673219 3.984739 4.889033 13 H 3.844399 3.827750 4.640757 3.445887 4.047161 14 C 2.664873 2.591439 3.128576 3.007631 3.680499 15 H 2.695439 3.024290 2.932778 2.860148 3.221577 16 H 2.718470 2.385436 2.976363 3.488918 4.228672 6 7 8 9 10 6 C 0.000000 7 H 1.093423 0.000000 8 C 1.337541 2.114605 0.000000 9 H 2.135602 3.099149 1.082015 0.000000 10 H 2.129638 2.484595 1.079726 1.805059 0.000000 11 C 3.008376 3.681775 2.665431 2.591091 3.129596 12 H 3.490401 4.231269 2.720166 2.385020 2.979620 13 H 2.860597 3.222899 2.693992 3.021963 2.930937 14 C 3.316214 4.088145 3.328620 3.104259 4.078475 15 H 3.444846 4.044975 3.844463 3.829199 4.640408 16 H 3.985110 4.888848 3.866441 3.352531 4.676333 11 12 13 14 15 11 C 0.000000 12 H 1.081032 0.000000 13 H 1.081931 1.805695 0.000000 14 C 1.329129 2.126880 2.124550 0.000000 15 H 2.124552 3.099940 2.515289 1.081929 0.000000 16 H 2.126888 2.524209 3.099945 1.081038 1.805692 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): 4.0511233 3.0769427 2.0734047 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 139.6101327349 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000237 -0.000001 0.000024 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) = 0.790518187999E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=1.28D-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=9.93D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.03D-08 Max=1.22D-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 0.005514056 -0.001334540 0.002103381 2 1 0.000334263 -0.000193648 0.000124792 3 1 0.000801103 -0.000100991 0.000291325 4 6 0.001371907 -0.000096340 0.000301488 5 1 0.000064765 0.000048789 -0.000045147 6 6 0.001370683 0.000086781 0.000300285 7 1 0.000064284 -0.000049223 -0.000045122 8 6 0.005517023 0.001295815 0.002097836 9 1 0.000335131 0.000191204 0.000124256 10 1 0.000801079 0.000095411 0.000290709 11 6 -0.007042685 -0.000003684 -0.002426473 12 1 -0.000581461 0.000006868 -0.000202601 13 1 -0.000462909 0.000005114 -0.000140843 14 6 -0.007043005 0.000053116 -0.002429514 15 1 -0.000463437 -0.000001575 -0.000141583 16 1 -0.000580798 -0.000003098 -0.000202789 ------------------------------------------------------------------- Cartesian Forces: Max 0.007043005 RMS 0.001995453 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 = 0.002519044 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 3.91816 # 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 0.600330 -1.499385 0.613174 2 1 0 0.058455 -1.101816 1.460912 3 1 0 0.573761 -2.577413 0.558129 4 6 0 1.254681 -0.737895 -0.270075 5 1 0 1.813071 -1.195696 -1.091445 6 6 0 1.259989 0.729031 -0.270788 7 1 0 1.821551 1.181974 -1.092690 8 6 0 0.611320 1.496101 0.611818 9 1 0 0.066717 1.103305 1.460031 10 1 0 0.592555 2.574239 0.555730 11 6 0 -1.769600 0.670182 -0.358056 12 1 0 -2.129504 1.268151 0.467428 13 1 0 -1.415795 1.263419 -1.190750 14 6 0 -1.773645 -0.658677 -0.359535 15 1 0 -1.423381 -1.252207 -1.193515 16 1 0 -2.137271 -1.256288 0.464584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081827 0.000000 3 H 1.079759 1.804978 0.000000 4 C 1.337225 2.135348 2.129178 0.000000 5 H 2.113929 3.098713 2.483169 1.093631 0.000000 6 C 2.486438 2.791858 3.477151 1.466936 2.164243 7 H 3.404562 3.852933 4.291291 2.164240 2.377685 8 C 2.995506 2.788511 4.074041 2.486441 3.404568 9 H 2.788531 2.205137 3.823376 2.791871 3.852946 10 H 4.074037 3.823349 5.151687 3.477154 4.291300 11 C 3.356617 3.128962 4.108237 3.337170 4.105471 12 H 3.890050 3.375044 4.701514 4.002605 4.903522 13 H 3.866780 3.846955 4.665716 3.461841 4.059887 14 C 2.699761 2.620494 3.167645 3.030683 3.699813 15 H 2.724082 3.043754 2.968670 2.879110 3.238554 16 H 2.752386 2.416142 3.017253 3.509101 4.246186 6 7 8 9 10 6 C 0.000000 7 H 1.093633 0.000000 8 C 1.337222 2.113926 0.000000 9 H 2.135349 3.098712 1.081825 0.000000 10 H 2.129177 2.483167 1.079759 1.804969 0.000000 11 C 3.031417 3.701079 2.700292 2.620133 3.168630 12 H 3.510595 4.248792 2.754075 2.415745 3.020475 13 H 2.879535 3.239854 2.722607 3.041401 2.966802 14 C 3.337146 4.104991 3.357775 3.130869 4.109545 15 H 3.460809 4.057707 3.866837 3.848394 4.665355 16 H 4.002953 4.903314 3.892566 3.378780 4.704593 11 12 13 14 15 11 C 0.000000 12 H 1.080982 0.000000 13 H 1.081891 1.805258 0.000000 14 C 1.328866 2.126775 2.124483 0.000000 15 H 2.124485 3.099927 2.515639 1.081889 0.000000 16 H 2.126782 2.524452 3.099932 1.080987 1.805255 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): 4.0364295 3.0236051 2.0479209 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 139.2827104486 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000179 -0.000001 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) = 0.779979843413E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=9.78D-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=1.99D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.14D-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 0.004732667 -0.000999490 0.001775875 2 1 0.000314560 -0.000149897 0.000122662 3 1 0.000660002 -0.000070969 0.000236477 4 6 0.001357281 -0.000071641 0.000289671 5 1 0.000060652 0.000037619 -0.000038050 6 6 0.001356083 0.000062118 0.000288545 7 1 0.000060230 -0.000038045 -0.000038070 8 6 0.004734541 0.000966376 0.001771447 9 1 0.000315229 0.000147629 0.000122234 10 1 0.000659869 0.000066388 0.000235968 11 6 -0.006183610 0.000004406 -0.002079648 12 1 -0.000529255 0.000004741 -0.000179579 13 1 -0.000413022 0.000003566 -0.000122492 14 6 -0.006183220 0.000038925 -0.002082180 15 1 -0.000413326 -0.000000405 -0.000123098 16 1 -0.000528682 -0.000001322 -0.000179762 ------------------------------------------------------------------- Cartesian Forces: Max 0.006183610 RMS 0.001733858 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 = 0.002506570 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 4.17941 # 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 0.614741 -1.502197 0.618632 2 1 0 0.070121 -1.106834 1.465432 3 1 0 0.597045 -2.580584 0.566472 4 6 0 1.259159 -0.738059 -0.269207 5 1 0 1.815471 -1.194441 -1.093018 6 6 0 1.264462 0.729162 -0.269923 7 1 0 1.823936 1.180702 -1.094264 8 6 0 0.625736 1.498812 0.617264 9 1 0 0.078406 1.108239 1.464537 10 1 0 0.615839 2.577248 0.564054 11 6 0 -1.788734 0.670139 -0.364391 12 1 0 -2.148951 1.268289 0.460774 13 1 0 -1.430812 1.263627 -1.195101 14 6 0 -1.792776 -0.658501 -0.365878 15 1 0 -1.438408 -1.252299 -1.197887 16 1 0 -2.156695 -1.256299 0.457923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081662 0.000000 3 H 1.079793 1.804914 0.000000 4 C 1.336952 2.135130 2.128768 0.000000 5 H 2.113342 3.098321 2.481907 1.093816 0.000000 6 C 2.488098 2.794422 3.478423 1.467231 2.163642 7 H 3.405013 3.854962 4.290755 2.163639 2.375159 8 C 3.001029 2.795978 4.079813 2.488101 3.405018 9 H 2.795995 2.215089 3.831830 2.794434 3.854973 10 H 4.079810 3.831808 5.157867 3.478425 4.290763 11 C 3.385568 3.156141 4.138315 3.358829 4.122845 12 H 3.916440 3.402180 4.729217 4.021631 4.918939 13 H 3.888920 3.866565 4.689702 3.478501 4.073190 14 C 2.734451 2.650488 3.205453 3.054502 3.719599 15 H 2.752746 3.064324 3.003394 2.898923 3.256082 16 H 2.786960 2.448698 3.057547 3.530630 4.264663 6 7 8 9 10 6 C 0.000000 7 H 1.093817 0.000000 8 C 1.336949 2.113339 0.000000 9 H 2.135130 3.098320 1.081660 0.000000 10 H 2.128767 2.481905 1.079793 1.804907 0.000000 11 C 3.055227 3.720856 2.734960 2.650117 3.206407 12 H 3.532134 4.267276 2.788641 2.448321 3.060737 13 H 2.899329 3.257365 2.751248 3.061953 3.001501 14 C 3.358798 4.122356 3.386705 3.158024 4.139598 15 H 3.477472 4.071009 3.888968 3.867992 4.689327 16 H 4.021957 4.918707 3.918922 3.405875 4.732261 11 12 13 14 15 11 C 0.000000 12 H 1.080943 0.000000 13 H 1.081857 1.804902 0.000000 14 C 1.328647 2.126672 2.124431 0.000000 15 H 2.124432 3.099902 2.515939 1.081855 0.000000 16 H 2.126679 2.524602 3.099907 1.080948 1.804899 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): 4.0235018 2.9706015 2.0226796 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 138.9589989475 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000117 0.000000 0.000004 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) = 0.770851216137E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=3.05D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.68D-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=2.91D-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 0.004033392 -0.000717508 0.001488742 2 1 0.000291077 -0.000110496 0.000116596 3 1 0.000535973 -0.000047890 0.000190656 4 6 0.001330158 -0.000053338 0.000271433 5 1 0.000057741 0.000027793 -0.000031282 6 6 0.001329005 0.000043957 0.000270385 7 1 0.000057378 -0.000028212 -0.000031332 8 6 0.004034279 0.000689365 0.001485218 9 1 0.000291554 0.000108420 0.000116261 10 1 0.000535770 0.000044184 0.000190238 11 6 -0.005406047 0.000009281 -0.001769423 12 1 -0.000477550 0.000003178 -0.000157954 13 1 -0.000365163 0.000002373 -0.000104682 14 6 -0.005405207 0.000028568 -0.001771552 15 1 -0.000365299 0.000000427 -0.000105174 16 1 -0.000477060 -0.000000104 -0.000158130 ------------------------------------------------------------------- Cartesian Forces: Max 0.005406047 RMS 0.001500217 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 = 0.002462200 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 4.44066 # 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 0.628929 -1.504486 0.623929 2 1 0 0.082539 -1.111020 1.470293 3 1 0 0.618834 -2.583120 0.574269 4 6 0 1.264214 -0.738192 -0.268272 5 1 0 1.818153 -1.193399 -1.094536 6 6 0 1.269513 0.729260 -0.268992 7 1 0 1.826602 1.179641 -1.095785 8 6 0 0.639926 1.501002 0.622548 9 1 0 0.090842 1.112336 1.469384 10 1 0 0.637624 2.579632 0.571833 11 6 0 -1.808089 0.670115 -0.370618 12 1 0 -2.169211 1.268390 0.454025 13 1 0 -1.446117 1.263817 -1.199381 14 6 0 -1.812128 -0.658341 -0.372112 15 1 0 -1.453719 -1.252369 -1.202187 16 1 0 -2.176932 -1.256270 0.451166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081522 0.000000 3 H 1.079824 1.804869 0.000000 4 C 1.336718 2.134939 2.128415 0.000000 5 H 2.112854 3.097982 2.480847 1.093972 0.000000 6 C 2.489433 2.796543 3.479416 1.467462 2.163134 7 H 3.405345 3.856635 4.290239 2.163132 2.373055 8 C 3.005508 2.802143 4.084462 2.489435 3.405349 9 H 2.802158 2.223371 3.838803 2.796553 3.856645 10 H 4.084460 3.838784 5.162787 3.479418 4.290245 11 C 3.414245 3.183687 4.167291 3.381250 4.140818 12 H 3.943006 3.429981 4.756237 4.041843 4.935334 13 H 3.910726 3.886360 4.712620 3.495841 4.087097 14 C 2.768901 2.681256 3.241911 3.079129 3.739936 15 H 2.781309 3.085808 3.036802 2.919543 3.274173 16 H 2.822111 2.482926 3.097094 3.553516 4.284139 6 7 8 9 10 6 C 0.000000 7 H 1.093973 0.000000 8 C 1.336716 2.112852 0.000000 9 H 2.134940 3.097981 1.081520 0.000000 10 H 2.128414 2.480846 1.079824 1.804862 0.000000 11 C 3.079847 3.741185 2.769391 2.680878 3.242836 12 H 3.555030 4.286760 2.823785 2.482569 3.100252 13 H 2.919935 3.275441 2.779795 3.083423 3.034889 14 C 3.381210 4.140318 3.415359 3.185546 4.168548 15 H 3.494810 4.084911 3.910762 3.887774 4.712229 16 H 4.042145 4.935078 3.945454 3.433636 4.759247 11 12 13 14 15 11 C 0.000000 12 H 1.080915 0.000000 13 H 1.081829 1.804615 0.000000 14 C 1.328464 2.126571 2.124389 0.000000 15 H 2.124390 3.099870 2.516199 1.081827 0.000000 16 H 2.126578 2.524673 3.099876 1.080919 1.804613 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): 4.0123849 2.9179937 1.9977007 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 138.6395777438 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= 0.000053 0.000000 -0.000003 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) = 0.762976617442E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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=9.53D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.84D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.30D-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 0.003414370 -0.000487751 0.001238931 2 1 0.000264582 -0.000076711 0.000107236 3 1 0.000430157 -0.000030608 0.000153281 4 6 0.001289174 -0.000039628 0.000248837 5 1 0.000056174 0.000019477 -0.000024636 6 6 0.001288085 0.000030498 0.000247872 7 1 0.000055866 -0.000019894 -0.000024705 8 6 0.003414419 0.000463978 0.001236138 9 1 0.000264889 0.000074838 0.000106981 10 1 0.000429913 0.000027646 0.000152937 11 6 -0.004706761 0.000011992 -0.001494327 12 1 -0.000427675 0.000002036 -0.000138081 13 1 -0.000320129 0.000001432 -0.000087841 14 6 -0.004705660 0.000020955 -0.001496133 15 1 -0.000320146 0.000001030 -0.000088242 16 1 -0.000427259 0.000000711 -0.000138248 ------------------------------------------------------------------- Cartesian Forces: Max 0.004706761 RMS 0.001293200 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 = 0.002399202 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 4.70191 # 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 0.642858 -1.506245 0.629046 2 1 0 0.095552 -1.114297 1.475374 3 1 0 0.639089 -2.585047 0.581571 4 6 0 1.269873 -0.738302 -0.267280 5 1 0 1.821221 -1.192585 -1.095949 6 6 0 1.275167 0.729330 -0.268004 7 1 0 1.829655 1.178803 -1.097202 8 6 0 0.653853 1.502665 0.627654 9 1 0 0.103867 1.115522 1.474454 10 1 0 0.657871 2.581418 0.579118 11 6 0 -1.827659 0.670107 -0.376712 12 1 0 -2.190251 1.268463 0.447200 13 1 0 -1.461638 1.263990 -1.203534 14 6 0 -1.831692 -0.658196 -0.378214 15 1 0 -1.469239 -1.252423 -1.206358 16 1 0 -2.197948 -1.256207 0.444333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081406 0.000000 3 H 1.079852 1.804832 0.000000 4 C 1.336520 2.134771 2.128122 0.000000 5 H 2.112470 3.097703 2.480012 1.094097 0.000000 6 C 2.490444 2.798182 3.480154 1.467642 2.162736 7 H 3.405569 3.857923 4.289789 2.162734 2.371403 8 C 3.008931 2.806924 4.087998 2.490446 3.405573 9 H 2.806936 2.229835 3.844205 2.798191 3.857931 10 H 4.087996 3.844189 5.166500 3.480155 4.289794 11 C 3.442602 3.211395 4.195137 3.404453 4.159476 12 H 3.969708 3.458263 4.782548 4.063256 4.952775 13 H 3.932106 3.906103 4.734421 3.513816 4.101646 14 C 2.803062 2.712579 3.276996 3.104582 3.760916 15 H 2.809642 3.107947 3.068816 2.940906 3.292856 16 H 2.857764 2.518596 3.135830 3.577765 4.304676 6 7 8 9 10 6 C 0.000000 7 H 1.094098 0.000000 8 C 1.336518 2.112468 0.000000 9 H 2.134771 3.097703 1.081404 0.000000 10 H 2.128121 2.480011 1.079852 1.804827 0.000000 11 C 3.105294 3.762157 2.803535 2.712196 3.277893 12 H 3.579288 4.307303 2.859431 2.518258 3.138957 13 H 2.941288 3.294112 2.808116 3.105555 3.066885 14 C 3.404401 4.158963 3.443694 3.213230 4.196369 15 H 3.512780 4.099449 3.932128 3.907503 4.734011 16 H 4.063535 4.952494 3.972122 3.461879 4.785524 11 12 13 14 15 11 C 0.000000 12 H 1.080896 0.000000 13 H 1.081805 1.804389 0.000000 14 C 1.328310 2.126474 2.124357 0.000000 15 H 2.124358 3.099835 2.516426 1.081804 0.000000 16 H 2.126480 2.524684 3.099841 1.080900 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): 4.0030857 2.8658666 1.9730009 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 138.3249711522 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000010 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) = 0.756207568410E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=2.99D-05 Max=2.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.75D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.43D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.35D-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 0.002872540 -0.000308331 0.001022905 2 1 0.000236076 -0.000049310 0.000095440 3 1 0.000342339 -0.000018033 0.000123244 4 6 0.001234429 -0.000029267 0.000224370 5 1 0.000055795 0.000012762 -0.000018149 6 6 0.001233408 0.000020494 0.000223496 7 1 0.000055538 -0.000013180 -0.000018227 8 6 0.002871935 0.000288358 0.001020694 9 1 0.000236243 0.000047649 0.000095247 10 1 0.000342074 0.000015685 0.000122963 11 6 -0.004081998 0.000013307 -0.001252571 12 1 -0.000380643 0.000001186 -0.000120201 13 1 -0.000278362 0.000000657 -0.000072206 14 6 -0.004080784 0.000015279 -0.001254115 15 1 -0.000278301 0.000001491 -0.000072532 16 1 -0.000380290 0.000001254 -0.000120357 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081998 RMS 0.001111125 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 = 0.002333305 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 4.96315 # 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 0.656496 -1.507494 0.633959 2 1 0 0.108963 -1.116655 1.480534 3 1 0 0.657849 -2.586408 0.588431 4 6 0 1.276149 -0.738394 -0.266235 5 1 0 1.824797 -1.191999 -1.097189 6 6 0 1.281437 0.729378 -0.266963 7 1 0 1.833217 1.178191 -1.098447 8 6 0 0.667487 1.503819 0.632556 9 1 0 0.117286 1.117785 1.479604 10 1 0 0.676619 2.582650 0.585961 11 6 0 -1.847429 0.670111 -0.382651 12 1 0 -2.212050 1.268516 0.440316 13 1 0 -1.477285 1.264151 -1.207498 14 6 0 -1.851455 -0.658062 -0.384160 15 1 0 -1.484883 -1.252461 -1.210341 16 1 0 -2.219724 -1.256119 0.437439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081312 0.000000 3 H 1.079875 1.804799 0.000000 4 C 1.336351 2.134621 2.127887 0.000000 5 H 2.112188 3.097486 2.479407 1.094192 0.000000 6 C 2.491146 2.799335 3.480661 1.467782 2.162453 7 H 3.405702 3.858822 4.289435 2.162452 2.370205 8 C 3.011333 2.810320 4.090477 2.491147 3.405704 9 H 2.810330 2.234455 3.848044 2.799343 3.858829 10 H 4.090475 3.848032 5.169093 3.480662 4.289439 11 C 3.470605 3.239052 4.221888 3.428437 4.178906 12 H 3.996534 3.486860 4.808191 4.085883 4.971337 13 H 3.952973 3.925548 4.755099 3.532359 4.116866 14 C 2.836885 2.744199 3.310750 3.130857 3.782635 15 H 2.837602 3.130430 3.099403 2.962921 3.312166 16 H 2.893865 2.555441 3.173783 3.603377 4.326355 6 7 8 9 10 6 C 0.000000 7 H 1.094193 0.000000 8 C 1.336349 2.112186 0.000000 9 H 2.134621 3.097485 1.081311 0.000000 10 H 2.127887 2.479406 1.079875 1.804794 0.000000 11 C 3.131565 3.783868 2.837343 2.743813 3.311621 12 H 3.604909 4.328988 2.895524 2.555121 3.176881 13 H 2.963298 3.313412 2.836069 3.128034 3.097457 14 C 3.428373 4.178377 3.471673 3.240862 4.223092 15 H 3.531313 4.114654 3.952979 3.926934 4.754668 16 H 4.086137 4.971030 3.998915 3.490436 4.811134 11 12 13 14 15 11 C 0.000000 12 H 1.080885 0.000000 13 H 1.081787 1.804215 0.000000 14 C 1.328180 2.126380 2.124333 0.000000 15 H 2.124333 3.099800 2.516625 1.081785 0.000000 16 H 2.126385 2.524648 3.099806 1.080888 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): 3.9955592 2.8143214 1.9485873 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 138.0155641674 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000070 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) = 0.750405788518E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=2.05D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-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=9.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-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 0.002403475 -0.000175793 0.000836873 2 1 0.000206710 -0.000028501 0.000082213 3 1 0.000271184 -0.000009231 0.000099142 4 6 0.001167480 -0.000021389 0.000200475 5 1 0.000056242 0.000007638 -0.000012005 6 6 0.001166533 0.000013067 0.000199691 7 1 0.000056027 -0.000008060 -0.000012085 8 6 0.002402416 0.000159091 0.000835121 9 1 0.000206772 0.000027053 0.000082072 10 1 0.000270915 0.000007377 0.000098910 11 6 -0.003527486 0.000013791 -0.001042023 12 1 -0.000337171 0.000000517 -0.000104463 13 1 -0.000240040 -0.000000022 -0.000057847 14 6 -0.003526254 0.000010937 -0.001043352 15 1 -0.000239930 0.000001883 -0.000058113 16 1 -0.000336874 0.000001641 -0.000104607 ------------------------------------------------------------------- Cartesian Forces: Max 0.003527486 RMS 0.000952015 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 = 0.002278126 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 5.22439 # 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 0.669816 -1.508280 0.638637 2 1 0 0.122550 -1.118150 1.485619 3 1 0 0.675220 -2.587273 0.594885 4 6 0 1.283040 -0.738473 -0.265135 5 1 0 1.829012 -1.191628 -1.098182 6 6 0 1.288322 0.729407 -0.265868 7 1 0 1.837418 1.177788 -1.099446 8 6 0 0.680800 1.504512 0.637225 9 1 0 0.130874 1.119185 1.484681 10 1 0 0.693974 2.583394 0.592399 11 6 0 -1.867381 0.670126 -0.388408 12 1 0 -2.234611 1.268554 0.433376 13 1 0 -1.492952 1.264299 -1.211204 14 6 0 -1.871400 -0.657937 -0.389924 15 1 0 -1.500544 -1.252486 -1.214064 16 1 0 -2.242262 -1.256011 0.430489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081240 0.000000 3 H 1.079893 1.804764 0.000000 4 C 1.336208 2.134487 2.127708 0.000000 5 H 2.112000 3.097328 2.479019 1.094258 0.000000 6 C 2.491570 2.800036 3.480970 1.467889 2.162282 7 H 3.405758 3.859360 4.289189 2.162282 2.369430 8 C 3.012812 2.812432 4.092008 2.491571 3.405759 9 H 2.812440 2.237350 3.850439 2.800042 3.859366 10 H 4.092007 3.850428 5.170702 3.480972 4.289191 11 C 3.498234 3.266455 4.247626 3.453186 4.199193 12 H 4.023510 3.515647 4.833281 4.109737 4.991112 13 H 3.973244 3.944459 4.774676 3.551375 4.132770 14 C 2.870331 2.775840 3.343271 3.157934 3.805194 15 H 2.865030 3.152898 3.128562 2.985467 3.332128 16 H 2.930387 2.593191 3.211073 3.630358 4.349282 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336207 2.111999 0.000000 9 H 2.134487 3.097327 1.081239 0.000000 10 H 2.127708 2.479018 1.079893 1.804760 0.000000 11 C 3.158638 3.806420 2.870775 2.775453 3.344117 12 H 3.631898 4.351920 2.932039 2.592889 3.214142 13 H 2.985842 3.333367 2.863492 3.150502 3.126602 14 C 3.453108 4.198647 3.499278 3.268242 4.248803 15 H 3.550317 4.130540 3.973232 3.945830 4.774222 16 H 4.109967 4.990779 4.025857 3.519184 4.836190 11 12 13 14 15 11 C 0.000000 12 H 1.080881 0.000000 13 H 1.081773 1.804084 0.000000 14 C 1.328069 2.126291 2.124315 0.000000 15 H 2.124315 3.099767 2.516798 1.081771 0.000000 16 H 2.126295 2.524578 3.099772 1.080884 1.804082 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): 3.9897000 2.7634661 1.9244520 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 137.7115333097 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000125 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) = 0.745445178294E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=4.80D-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=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.50D-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 0.002001425 -0.000084859 0.000677119 2 1 0.000177641 -0.000013926 0.000068572 3 1 0.000214602 -0.000003434 0.000079560 4 6 0.001091065 -0.000015381 0.000179033 5 1 0.000057066 0.000003993 -0.000006431 6 6 0.001090193 0.000007588 0.000178340 7 1 0.000056887 -0.000004419 -0.000006511 8 6 0.002000105 0.000070948 0.000675725 9 1 0.000177634 0.000012686 0.000068469 10 1 0.000214339 0.000001972 0.000079368 11 6 -0.003038403 0.000013852 -0.000860223 12 1 -0.000297695 -0.000000071 -0.000090947 13 1 -0.000205165 -0.000000672 -0.000044702 14 6 -0.003037223 0.000007478 -0.000861375 15 1 -0.000205027 0.000002270 -0.000044918 16 1 -0.000297445 0.000001976 -0.000091078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003038403 RMS 0.000813701 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002245971 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 5.48564 # 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 0.682799 -1.508677 0.643044 2 1 0 0.136081 -1.118909 1.490476 3 1 0 0.691349 -2.587729 0.600935 4 6 0 1.290536 -0.738541 -0.263970 5 1 0 1.833997 -1.191439 -1.098849 6 6 0 1.295812 0.729422 -0.264707 7 1 0 1.842390 1.177562 -1.100120 8 6 0 0.693773 1.504820 0.641622 9 1 0 0.144404 1.119849 1.489531 10 1 0 0.710085 2.583739 0.598433 11 6 0 -1.887496 0.670149 -0.393956 12 1 0 -2.257968 1.268583 0.426370 13 1 0 -1.508507 1.264436 -1.214567 14 6 0 -1.891507 -0.657819 -0.395480 15 1 0 -1.516090 -1.252500 -1.217445 16 1 0 -2.265597 -1.255890 0.423471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.079907 1.804727 0.000000 4 C 1.336087 2.134367 2.127577 0.000000 5 H 2.111893 3.097222 2.478817 1.094300 0.000000 6 C 2.491763 2.800351 3.481120 1.467972 2.162208 7 H 3.405753 3.859593 4.289044 2.162207 2.369017 8 C 3.013517 2.813454 4.092752 2.491764 3.405755 9 H 2.813461 2.238774 3.851609 2.800356 3.859597 10 H 4.092751 3.851601 5.171503 3.481121 4.289047 11 C 3.525489 3.293430 4.272473 3.478677 4.220415 12 H 4.050707 3.544561 4.857992 4.134851 5.012203 13 H 3.992831 3.962608 4.793182 3.570741 4.149343 14 C 2.903367 2.807231 3.374691 3.185782 3.828689 15 H 2.891739 3.174957 3.156284 3.008391 3.352742 16 H 2.967347 2.631600 3.247895 3.658730 4.373589 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336086 2.111891 0.000000 9 H 2.134367 3.097222 1.081184 0.000000 10 H 2.127576 2.478817 1.079907 1.804723 0.000000 11 C 3.186483 3.829907 2.903799 2.806844 3.375514 12 H 3.660278 4.376230 2.968992 2.631316 3.250935 13 H 3.008767 3.353976 2.890201 3.172565 3.154312 14 C 3.478583 4.219849 3.526508 3.295194 4.273622 15 H 3.569666 4.147090 3.992798 3.963962 4.792703 16 H 4.135055 5.011843 4.053021 3.548059 4.860869 11 12 13 14 15 11 C 0.000000 12 H 1.080882 0.000000 13 H 1.081763 1.803991 0.000000 14 C 1.327975 2.126207 2.124301 0.000000 15 H 2.124301 3.099737 2.516948 1.081762 0.000000 16 H 2.126211 2.524486 3.099741 1.080885 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): 3.9853476 2.7134061 1.9005718 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 137.4128275977 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000175 0.000001 -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) = 0.741212661979E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=1.54D-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=1.53D-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=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-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 0.001659632 -0.000028541 0.000540324 2 1 0.000149871 -0.000004747 0.000055374 3 1 0.000170153 0.000000002 0.000063320 4 6 0.001008608 -0.000010754 0.000161000 5 1 0.000057852 0.000001616 -0.000001605 6 6 0.001007810 0.000003539 0.000160391 7 1 0.000057699 -0.000002045 -0.000001681 8 6 0.001658219 0.000016993 0.000539204 9 1 0.000149825 0.000003703 0.000055301 10 1 0.000169906 -0.000001159 0.000063159 11 6 -0.002609527 0.000013805 -0.000704459 12 1 -0.000262365 -0.000000675 -0.000079690 13 1 -0.000173622 -0.000001367 -0.000032597 14 6 -0.002608435 0.000004549 -0.000705463 15 1 -0.000173472 0.000002726 -0.000032774 16 1 -0.000262155 0.000002356 -0.000079807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609527 RMS 0.000693971 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 = 0.002258922 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 5.74689 # 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 0.695426 -1.508783 0.647134 2 1 0 0.149333 -1.119108 1.494959 3 1 0 0.706400 -2.587881 0.606548 4 6 0 1.298621 -0.738601 -0.262718 5 1 0 1.839877 -1.191392 -1.099117 6 6 0 1.303891 0.729424 -0.263459 7 1 0 1.848256 1.177472 -1.100396 8 6 0 0.706389 1.504837 0.645704 9 1 0 0.157650 1.119955 1.494009 10 1 0 0.725114 2.583788 0.604031 11 6 0 -1.907758 0.670180 -0.399269 12 1 0 -2.282196 1.268609 0.419267 13 1 0 -1.523787 1.264561 -1.217486 14 6 0 -1.911759 -0.657707 -0.400800 15 1 0 -1.531358 -1.252503 -1.220381 16 1 0 -2.289803 -1.255759 0.416355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804686 0.000000 4 C 1.335985 2.134262 2.127484 0.000000 5 H 2.111846 3.097158 2.478758 1.094322 0.000000 6 C 2.491783 2.800377 3.481153 1.468035 2.162207 7 H 3.405707 3.859596 4.288983 2.162207 2.368879 8 C 3.013641 2.813652 4.092906 2.491784 3.405708 9 H 2.813657 2.239079 3.851852 2.800381 3.859600 10 H 4.092905 3.851846 5.171703 3.481154 4.288985 11 C 3.552381 3.319831 4.296563 3.504879 4.242641 12 H 4.078243 3.573603 4.882550 4.161279 5.034737 13 H 4.011627 3.979770 4.810628 3.590297 4.166528 14 C 2.935969 2.838115 3.405155 3.214367 3.853211 15 H 2.917509 3.196183 3.182525 3.031501 3.373969 16 H 3.004808 2.670476 3.284502 3.688547 4.399438 6 7 8 9 10 6 C 0.000000 7 H 1.094323 0.000000 8 C 1.335983 2.111845 0.000000 9 H 2.134263 3.097158 1.081143 0.000000 10 H 2.127483 2.478758 1.079917 1.804683 0.000000 11 C 3.215065 3.854421 2.936390 2.837730 3.405953 12 H 3.690102 4.402080 3.006446 2.670209 3.287513 13 H 3.031881 3.375199 2.915973 3.193798 3.180541 14 C 3.504769 4.242055 3.553375 3.321572 4.297683 15 H 3.589203 4.164249 4.011573 3.981108 4.810122 16 H 4.161459 5.034350 4.080522 3.577063 4.885393 11 12 13 14 15 11 C 0.000000 12 H 1.080889 0.000000 13 H 1.081759 1.803929 0.000000 14 C 1.327894 2.126129 2.124291 0.000000 15 H 2.124291 3.099711 2.517078 1.081757 0.000000 16 H 2.126133 2.524381 3.099715 1.080892 1.803927 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): 3.9823054 2.6642391 1.8769131 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 137.1192278703 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000218 0.000001 -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) = 0.737607975200E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=1.54D-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=1.44D-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=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.16D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.43D-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 0.001370818 0.000001296 0.000423705 2 1 0.000124147 0.000000209 0.000043219 3 1 0.000135414 0.000001671 0.000049617 4 6 0.000923678 -0.000007169 0.000146366 5 1 0.000058297 0.000000238 0.000002389 6 6 0.000922945 0.000000559 0.000145830 7 1 0.000058163 -0.000000668 0.000002316 8 6 0.001369445 -0.000010855 0.000422795 9 1 0.000124090 -0.000001074 0.000043169 10 1 0.000135188 -0.000002591 0.000049480 11 6 -0.002235352 0.000013907 -0.000571883 12 1 -0.000231121 -0.000001408 -0.000070732 13 1 -0.000145277 -0.000002199 -0.000021265 14 6 -0.002234369 0.000001850 -0.000572762 15 1 -0.000145124 0.000003342 -0.000021410 16 1 -0.000230942 0.000002891 -0.000070834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002235352 RMS 0.000590690 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 = 0.002389448 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 6.00813 # 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 0.707683 -1.508699 0.650859 2 1 0 0.162092 -1.118944 1.498932 3 1 0 0.720527 -2.587836 0.611663 4 6 0 1.307283 -0.738656 -0.261356 5 1 0 1.846769 -1.191440 -1.098914 6 6 0 1.312545 0.729418 -0.262103 7 1 0 1.855133 1.177469 -1.100202 8 6 0 0.718633 1.504668 0.649420 9 1 0 0.170402 1.119701 1.497978 10 1 0 0.739217 2.583644 0.609131 11 6 0 -1.928146 0.670217 -0.404317 12 1 0 -2.307418 1.268635 0.412013 13 1 0 -1.538583 1.264675 -1.219831 14 6 0 -1.932138 -0.657601 -0.405856 15 1 0 -1.546141 -1.252498 -1.222743 16 1 0 -2.315003 -1.255622 0.409089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081114 0.000000 3 H 1.079924 1.804643 0.000000 4 C 1.335897 2.134173 2.127418 0.000000 5 H 2.111841 3.097127 2.478793 1.094331 0.000000 6 C 2.491691 2.800219 3.481110 1.468084 2.162254 7 H 3.405636 3.859456 4.288978 2.162254 2.368924 8 C 3.013387 2.813316 4.092678 2.491692 3.405637 9 H 2.813320 2.238661 3.851496 2.800222 3.859459 10 H 4.092678 3.851491 5.171514 3.481110 4.288980 11 C 3.578920 3.345527 4.320022 3.531765 4.265936 12 H 4.106271 3.602833 4.907206 4.189117 5.058867 13 H 4.029490 3.995699 4.826985 3.609842 4.184223 14 C 2.968109 2.868249 3.434790 3.243655 3.878847 15 H 2.942064 3.216117 3.207172 3.054557 3.395717 16 H 3.042882 2.709694 3.321185 3.719906 4.427023 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111840 0.000000 9 H 2.134173 3.097127 1.081113 0.000000 10 H 2.127418 2.478793 1.079924 1.804641 0.000000 11 C 3.244351 3.880047 2.968520 2.867868 3.435565 12 H 3.721468 4.429666 3.044513 2.709445 3.324168 13 H 3.054943 3.396943 2.940531 3.213741 3.205177 14 C 3.531636 4.265328 3.579888 3.347247 4.321112 15 H 3.608726 4.181916 4.029412 3.997020 4.826449 16 H 4.189271 5.058451 4.108517 3.606255 4.910015 11 12 13 14 15 11 C 0.000000 12 H 1.080900 0.000000 13 H 1.081760 1.803896 0.000000 14 C 1.327825 2.126059 2.124284 0.000000 15 H 2.124284 3.099690 2.517186 1.081758 0.000000 16 H 2.126063 2.524270 3.099694 1.080902 1.803894 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): 3.9803738 2.6160540 1.8534417 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 136.8304815555 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000255 0.000001 -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) = 0.734542695047E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-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=4.85D-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=9.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.40D-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 0.001127752 0.000013036 0.000324991 2 1 0.000100937 0.000002233 0.000032409 3 1 0.000108211 0.000002142 0.000038004 4 6 0.000839518 -0.000004393 0.000134398 5 1 0.000058237 -0.000000431 0.000005569 6 6 0.000838840 -0.000001614 0.000133923 7 1 0.000058117 0.000000006 0.000005502 8 6 0.001126506 -0.000020926 0.000324242 9 1 0.000100880 -0.000002939 0.000032375 10 1 0.000108011 -0.000002876 0.000037886 11 6 -0.001910376 0.000014417 -0.000459653 12 1 -0.000203699 -0.000002413 -0.000064171 13 1 -0.000120011 -0.000003297 -0.000010335 14 6 -0.001909518 -0.000000917 -0.000460429 15 1 -0.000119859 0.000004245 -0.000010452 16 1 -0.000203545 0.000003726 -0.000064259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910376 RMS 0.000501907 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002819604 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 6.26937 # 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 0.719545 -1.508520 0.654165 2 1 0 0.174154 -1.118599 1.502265 3 1 0 0.733855 -2.587688 0.616209 4 6 0 1.316509 -0.738708 -0.259862 5 1 0 1.854786 -1.191539 -1.098175 6 6 0 1.321764 0.729404 -0.260613 7 1 0 1.863135 1.177510 -1.099473 8 6 0 0.730481 1.504405 0.652719 9 1 0 0.182457 1.119271 1.501307 10 1 0 0.752521 2.583404 0.613661 11 6 0 -1.948638 0.670259 -0.409065 12 1 0 -2.333811 1.268665 0.404526 13 1 0 -1.552629 1.264775 -1.221436 14 6 0 -1.952620 -0.657498 -0.410612 15 1 0 -1.560172 -1.252484 -1.224365 16 1 0 -2.341375 -1.255481 0.401588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804601 0.000000 4 C 1.335823 2.134100 2.127372 0.000000 5 H 2.111858 3.097116 2.478877 1.094334 0.000000 6 C 2.491543 2.799975 3.481027 1.468121 2.162323 7 H 3.405555 3.859250 4.289004 2.162323 2.369064 8 C 3.012945 2.812717 4.092258 2.491544 3.405555 9 H 2.812720 2.237885 3.850842 2.799978 3.859253 10 H 4.092257 3.850838 5.171127 3.481028 4.289005 11 C 3.605098 3.370377 4.342945 3.559302 4.290361 12 H 4.134980 3.632347 4.932225 4.218506 5.084787 13 H 4.046211 4.010087 4.842151 3.629122 4.202279 14 C 2.999742 2.897392 3.463689 3.273610 3.905673 15 H 2.965053 3.234242 3.230021 3.077259 3.417831 16 H 3.081729 2.749202 3.358255 3.752957 4.456584 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335822 2.111858 0.000000 9 H 2.134100 3.097116 1.081093 0.000000 10 H 2.127372 2.478877 1.079931 1.804599 0.000000 11 C 3.274304 3.906863 3.000144 2.897015 3.464441 12 H 3.754523 4.459224 3.083352 2.748973 3.361209 13 H 3.077652 3.419055 2.963524 3.231877 3.228015 14 C 3.559156 4.289729 3.606041 3.372076 4.344004 15 H 3.627982 4.199941 4.046106 4.011392 4.841583 16 H 4.218633 5.084342 4.137190 3.635733 4.934998 11 12 13 14 15 11 C 0.000000 12 H 1.080916 0.000000 13 H 1.081767 1.803889 0.000000 14 C 1.327764 2.125997 2.124280 0.000000 15 H 2.124279 3.099677 2.517273 1.081766 0.000000 16 H 2.126000 2.524159 3.099680 1.080918 1.803887 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): 3.9793876 2.5689354 1.8301361 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 136.5464858812 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000287 0.000001 -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) = 0.731938911407E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=2.91D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-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 0.000923711 0.000014271 0.000242200 2 1 0.000080453 0.000002525 0.000022996 3 1 0.000086754 0.000001926 0.000028266 4 6 0.000758742 -0.000002294 0.000124106 5 1 0.000057618 -0.000000657 0.000008052 6 6 0.000758115 -0.000003129 0.000123687 7 1 0.000057508 0.000000240 0.000007985 8 6 0.000922629 -0.000020762 0.000241577 9 1 0.000080411 -0.000003089 0.000022975 10 1 0.000086578 -0.000002517 0.000028164 11 6 -0.001629327 0.000015664 -0.000365055 12 1 -0.000179673 -0.000003901 -0.000060240 13 1 -0.000097771 -0.000004857 0.000000717 14 6 -0.001628589 -0.000004119 -0.000365741 15 1 -0.000097623 0.000005630 0.000000624 16 1 -0.000179535 0.000005069 -0.000060312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629327 RMS 0.000425880 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 = 0.000000139 at pt 45 Maximum DWI gradient std dev = 0.003956977 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 6.53061 # 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 0.730977 -1.508316 0.657001 2 1 0 0.185318 -1.118213 1.504827 3 1 0 0.746468 -2.587512 0.620118 4 6 0 1.326295 -0.738757 -0.258218 5 1 0 1.864038 -1.191656 -1.096838 6 6 0 1.331542 0.729383 -0.258975 7 1 0 1.872370 1.177561 -1.098147 8 6 0 0.741899 1.504121 0.655547 9 1 0 0.193615 1.118805 1.503867 10 1 0 0.765109 2.583140 0.617554 11 6 0 -1.969200 0.670306 -0.413473 12 1 0 -2.361611 1.268702 0.396686 13 1 0 -1.565587 1.264861 -1.222085 14 6 0 -1.973172 -0.657400 -0.415029 15 1 0 -1.573113 -1.252463 -1.225030 16 1 0 -2.369154 -1.255337 0.393733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804560 0.000000 4 C 1.335758 2.134043 2.127338 0.000000 5 H 2.111883 3.097120 2.478974 1.094334 0.000000 6 C 2.491383 2.799721 3.480935 1.468150 2.162396 7 H 3.405475 3.859040 4.289040 2.162395 2.369231 8 C 3.012457 2.812062 4.091789 2.491383 3.405475 9 H 2.812065 2.237034 3.850123 2.799723 3.859042 10 H 4.091789 3.850120 5.170686 3.480935 4.289041 11 C 3.630876 3.394204 4.365380 3.587458 4.315971 12 H 4.164576 3.662266 4.957869 4.249641 5.112738 13 H 4.061487 4.022531 4.855933 3.647809 4.220484 14 C 3.030796 2.925282 3.491891 3.304193 3.933761 15 H 2.986022 3.249957 3.250751 3.099224 3.440078 16 H 3.121557 2.789025 3.396033 3.787907 4.488404 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335758 2.111883 0.000000 9 H 2.134043 3.097120 1.081079 0.000000 10 H 2.127338 2.478974 1.079937 1.804559 0.000000 11 C 3.304884 3.934939 3.031190 2.924913 3.492620 12 H 3.789478 4.491039 3.123173 2.788817 3.398957 13 H 3.099625 3.441297 2.984500 3.247605 3.248734 14 C 3.587291 4.315313 3.631793 3.395885 4.366407 15 H 3.646642 4.218112 4.061355 4.023820 4.855332 16 H 4.249740 5.112262 4.166750 3.665615 4.960605 11 12 13 14 15 11 C 0.000000 12 H 1.080936 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327712 2.125943 2.124277 0.000000 15 H 2.124276 3.099672 2.517337 1.081781 0.000000 16 H 2.125946 2.524052 3.099675 1.080938 1.803908 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): 3.9792490 2.5229722 1.8069991 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 136.2674710600 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000315 0.000001 -0.000027 Rot= 1.000000 0.000000 0.000026 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) = 0.729727861043E-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=1.48D-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=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-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=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-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 0.000752780 0.000010920 0.000173408 2 1 0.000062743 0.000002011 0.000014846 3 1 0.000069648 0.000001440 0.000020272 4 6 0.000683200 -0.000000852 0.000114697 5 1 0.000056459 -0.000000637 0.000010018 6 6 0.000682611 -0.000004023 0.000114319 7 1 0.000056354 0.000000234 0.000009951 8 6 0.000751871 -0.000016241 0.000172886 9 1 0.000062716 -0.000002455 0.000014838 10 1 0.000069495 -0.000001917 0.000020182 11 6 -0.001387298 0.000018125 -0.000285576 12 1 -0.000158438 -0.000006197 -0.000059406 13 1 -0.000078647 -0.000007189 0.000012642 14 6 -0.001386688 -0.000008267 -0.000286191 15 1 -0.000078500 0.000007806 0.000012573 16 1 -0.000158307 0.000007243 -0.000059460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387298 RMS 0.000361079 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 = 0.006521709 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 6.79184 # 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 0.741925 -1.508132 0.659308 2 1 0 0.195381 -1.117870 1.506481 3 1 0 0.758401 -2.587351 0.623339 4 6 0 1.336639 -0.738805 -0.256418 5 1 0 1.874633 -1.191770 -1.094842 6 6 0 1.341877 0.729357 -0.257181 7 1 0 1.882945 1.177599 -1.096165 8 6 0 0.752834 1.503859 0.657847 9 1 0 0.203674 1.118390 1.505521 10 1 0 0.777015 2.582895 0.620759 11 6 0 -1.989783 0.670357 -0.417492 12 1 0 -2.391117 1.268751 0.388323 13 1 0 -1.577025 1.264930 -1.221496 14 6 0 -1.993745 -0.657304 -0.419056 15 1 0 -1.584534 -1.252434 -1.224458 16 1 0 -2.398639 -1.255192 0.385355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804523 0.000000 4 C 1.335703 2.134004 2.127311 0.000000 5 H 2.111908 3.097132 2.479065 1.094335 0.000000 6 C 2.491235 2.799501 3.480849 1.468172 2.162460 7 H 3.405402 3.858862 4.289072 2.162460 2.369384 8 C 3.012011 2.811476 4.091359 2.491235 3.405403 9 H 2.811478 2.236276 3.849478 2.799503 3.858864 10 H 4.091359 3.849476 5.170280 3.480849 4.289073 11 C 3.656165 3.416777 4.387311 3.616181 4.342814 12 H 4.195290 3.692723 4.984397 4.282772 5.143010 13 H 4.074902 4.032495 4.868028 3.665483 4.238556 14 C 3.061155 2.951624 3.519371 3.335349 3.963167 15 H 3.004392 3.262550 3.268899 3.119963 3.462126 16 H 3.162620 2.829261 3.434848 3.825026 4.522815 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335703 2.111908 0.000000 9 H 2.134004 3.097132 1.081071 0.000000 10 H 2.127311 2.479065 1.079944 1.804522 0.000000 11 C 3.336037 3.964331 3.061540 2.951265 3.520077 12 H 3.826599 4.525441 3.164229 2.829077 3.437741 13 H 3.120373 3.463341 3.002875 3.260212 3.266870 14 C 3.615994 4.342128 3.657054 3.418441 4.388305 15 H 3.664288 4.236146 4.074741 4.033768 4.867391 16 H 4.282843 5.142503 4.197427 3.696038 4.987094 11 12 13 14 15 11 C 0.000000 12 H 1.080963 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327668 2.125900 2.124276 0.000000 15 H 2.124276 3.099679 2.517377 1.081807 0.000000 16 H 2.125903 2.523956 3.099682 1.080965 1.803960 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): 3.9799443 2.4782710 1.7840658 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 135.9941451312 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000340 0.000001 -0.000033 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) = 0.727848655495E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=9.00D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.66D-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 0.000609975 0.000006846 0.000116597 2 1 0.000047741 0.000001269 0.000007709 3 1 0.000055872 0.000000961 0.000013865 4 6 0.000613985 -0.000000122 0.000105817 5 1 0.000054801 -0.000000487 0.000011707 6 6 0.000613424 -0.000004251 0.000105469 7 1 0.000054699 0.000000101 0.000011637 8 6 0.000609226 -0.000011189 0.000116161 9 1 0.000047731 -0.000001614 0.000007715 10 1 0.000055738 -0.000001344 0.000013784 11 6 -0.001179865 0.000022548 -0.000218951 12 1 -0.000139155 -0.000009807 -0.000062503 13 1 -0.000062960 -0.000010786 0.000026543 14 6 -0.001179383 -0.000014138 -0.000219510 15 1 -0.000062806 0.000011263 0.000026497 16 1 -0.000139021 0.000010749 -0.000062536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179865 RMS 0.000306179 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 = 0.011377397 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.05305 # 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 0.752316 -1.507985 0.661030 2 1 0 0.204127 -1.117603 1.507081 3 1 0 0.769642 -2.587223 0.625834 4 6 0 1.347534 -0.738852 -0.254464 5 1 0 1.886670 -1.191872 -1.092128 6 6 0 1.352762 0.729327 -0.255233 7 1 0 1.894959 1.177617 -1.093467 8 6 0 0.763212 1.503638 0.659561 9 1 0 0.212420 1.118059 1.506123 10 1 0 0.788228 2.582688 0.623238 11 6 0 -2.010313 0.670411 -0.421059 12 1 0 -2.422683 1.268813 0.379206 13 1 0 -1.586409 1.264977 -1.219303 14 6 0 -2.014265 -0.657212 -0.422632 15 1 0 -1.593901 -1.252398 -1.222283 16 1 0 -2.430185 -1.255046 0.376221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081069 0.000000 3 H 1.079951 1.804491 0.000000 4 C 1.335656 2.133980 2.127289 0.000000 5 H 2.111930 3.097152 2.479143 1.094338 0.000000 6 C 2.491111 2.799333 3.480778 1.468189 2.162512 7 H 3.405341 3.858730 4.289098 2.162512 2.369505 8 C 3.011643 2.811009 4.091005 2.491112 3.405341 9 H 2.811010 2.235677 3.848964 2.799334 3.858731 10 H 4.091005 3.848962 5.169946 3.480778 4.289098 11 C 3.680820 3.437799 4.408663 3.645396 4.370916 12 H 4.227369 3.723871 5.012063 4.318193 5.175937 13 H 4.085903 4.039292 4.878007 3.681612 4.256120 14 C 3.090648 2.976074 3.546034 3.366992 3.993917 15 H 3.019424 3.271163 3.283844 3.138860 3.483529 16 H 3.205216 2.870076 3.475039 3.864632 4.560184 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335656 2.111929 0.000000 9 H 2.133980 3.097152 1.081069 0.000000 10 H 2.127289 2.479143 1.079951 1.804489 0.000000 11 C 3.367676 3.995064 3.091027 2.975729 3.546716 12 H 3.866206 4.562797 3.206816 2.869920 3.477897 13 H 3.139280 3.484737 3.017915 3.268841 3.281802 14 C 3.645186 4.370200 3.681683 3.439449 4.409621 15 H 3.680386 4.253670 4.085713 4.040553 4.877333 16 H 4.318236 5.175394 4.229468 3.727153 5.014719 11 12 13 14 15 11 C 0.000000 12 H 1.080999 0.000000 13 H 1.081849 1.804051 0.000000 14 C 1.327629 2.125869 2.124278 0.000000 15 H 2.124277 3.099702 2.517389 1.081848 0.000000 16 H 2.125872 2.523872 3.099705 1.081001 1.804050 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): 3.9815419 2.4349730 1.7614083 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 135.7277945663 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000363 0.000001 -0.000039 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) = 0.726247076451E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-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 0.000491220 0.000004052 0.000069658 2 1 0.000035338 0.000000556 0.000001267 3 1 0.000044698 0.000000627 0.000008822 4 6 0.000551580 -0.000000232 0.000097593 5 1 0.000052676 -0.000000238 0.000013392 6 6 0.000551037 -0.000003686 0.000097264 7 1 0.000052573 -0.000000125 0.000013312 8 6 0.000490607 -0.000007580 0.000069299 9 1 0.000035345 -0.000000819 0.000001291 10 1 0.000044578 -0.000000936 0.000008747 11 6 -0.001003114 0.000030074 -0.000163180 12 1 -0.000120631 -0.000015512 -0.000070895 13 1 -0.000051417 -0.000016410 0.000044023 14 6 -0.001002768 -0.000022903 -0.000163695 15 1 -0.000051245 0.000016765 0.000044005 16 1 -0.000120478 0.000016367 -0.000070905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003114 RMS 0.000260092 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 37 Maximum DWI gradient std dev = 0.020342733 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.31423 # 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 0.762054 -1.507875 0.662100 2 1 0 0.211337 -1.117409 1.506475 3 1 0 0.780138 -2.587131 0.627573 4 6 0 1.358959 -0.738899 -0.252368 5 1 0 1.900226 -1.191963 -1.088640 6 6 0 1.364176 0.729293 -0.253144 7 1 0 1.908485 1.177614 -1.089999 8 6 0 0.772937 1.503459 0.660625 9 1 0 0.219635 1.117811 1.505523 10 1 0 0.798695 2.582522 0.624958 11 6 0 -2.030676 0.670467 -0.424103 12 1 0 -2.456700 1.268892 0.369028 13 1 0 -1.593099 1.264999 -1.215045 14 6 0 -2.034618 -0.657122 -0.425685 15 1 0 -1.600572 -1.252356 -1.218042 16 1 0 -2.464183 -1.254898 0.366027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804463 0.000000 4 C 1.335617 2.133972 2.127273 0.000000 5 H 2.111949 3.097181 2.479209 1.094344 0.000000 6 C 2.491013 2.799215 3.480723 1.468202 2.162551 7 H 3.405291 3.858642 4.289117 2.162551 2.369592 8 C 3.011354 2.810659 4.090729 2.491013 3.405291 9 H 2.810660 2.235236 3.848579 2.799217 3.858643 10 H 4.090729 3.848577 5.169687 3.480723 4.289117 11 C 3.704639 3.456914 4.429293 3.674974 4.400255 12 H 4.261069 3.755881 5.041119 4.356216 5.211853 13 H 4.093806 4.042095 4.885325 3.695538 4.272699 14 C 3.119043 2.998236 3.571713 3.398984 4.025985 15 H 3.030219 3.274786 3.294799 3.155153 3.503709 16 H 3.249656 2.911690 3.516941 3.907056 4.600878 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.133971 3.097180 1.081074 0.000000 10 H 2.127273 2.479209 1.079960 1.804462 0.000000 11 C 3.399663 4.027109 3.119416 2.997912 3.572369 12 H 3.908627 4.603470 3.251247 2.911566 3.519761 13 H 3.155584 3.504905 3.028717 3.272485 3.292742 14 C 3.674740 4.399503 3.705475 3.458556 4.430215 15 H 3.694278 4.270203 4.093587 4.043347 4.884610 16 H 4.356228 5.211272 4.263129 3.759133 5.043730 11 12 13 14 15 11 C 0.000000 12 H 1.081049 0.000000 13 H 1.081911 1.804192 0.000000 14 C 1.327596 2.125854 2.124283 0.000000 15 H 2.124283 3.099749 2.517368 1.081910 0.000000 16 H 2.125856 2.523804 3.099751 1.081050 1.804191 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): 3.9841735 2.3932749 1.7391400 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 135.4703560994 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000384 0.000001 -0.000044 Rot= 1.000000 0.000000 0.000112 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) = 0.724874394570E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=9.57D-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 0.000393216 0.000003277 0.000030518 2 1 0.000025415 -0.000000094 -0.000004819 3 1 0.000035619 0.000000480 0.000004887 4 6 0.000496053 -0.000001336 0.000090459 5 1 0.000050103 0.000000130 0.000015366 6 6 0.000495516 -0.000002181 0.000090131 7 1 0.000050001 -0.000000464 0.000015270 8 6 0.000392717 -0.000006130 0.000030233 9 1 0.000025431 -0.000000109 -0.000004770 10 1 0.000035513 -0.000000726 0.000004818 11 6 -0.000853644 0.000042379 -0.000116534 12 1 -0.000101145 -0.000024448 -0.000086580 13 1 -0.000045298 -0.000025177 0.000067294 14 6 -0.000853455 -0.000036259 -0.000117025 15 1 -0.000045089 0.000025431 0.000067309 16 1 -0.000100952 0.000025228 -0.000086559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853644 RMS 0.000222045 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 = 0.036410527 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 7.57539 # 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 0.771024 -1.507796 0.662457 2 1 0 0.216795 -1.117272 1.504519 3 1 0 0.789805 -2.587068 0.628524 4 6 0 1.370864 -0.738946 -0.250148 5 1 0 1.915326 -1.192045 -1.084336 6 6 0 1.376068 0.729256 -0.250933 7 1 0 1.923549 1.177591 -1.085719 8 6 0 0.781896 1.503314 0.660975 9 1 0 0.225104 1.117631 1.503578 10 1 0 0.808331 2.582389 0.625891 11 6 0 -2.050711 0.670524 -0.426543 12 1 0 -2.493528 1.268992 0.357400 13 1 0 -1.596387 1.264988 -1.208162 14 6 0 -2.054644 -0.657036 -0.428134 15 1 0 -1.603843 -1.252307 -1.211177 16 1 0 -2.500993 -1.254749 0.354382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081086 0.000000 3 H 1.079969 1.804441 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097219 2.479269 1.094352 0.000000 6 C 2.490935 2.799141 3.480683 1.468211 2.162581 7 H 3.405252 3.858593 4.289133 2.162581 2.369651 8 C 3.011131 2.810405 4.090519 2.490936 3.405252 9 H 2.810406 2.234919 3.848298 2.799142 3.858594 10 H 4.090519 3.848298 5.169491 3.480683 4.289134 11 C 3.727357 3.473731 4.449001 3.704714 4.430724 12 H 4.296617 3.788930 5.071783 4.397097 5.251029 13 H 4.097827 4.039980 4.889343 3.706498 4.287713 14 C 3.146042 3.017682 3.596170 3.431107 4.059248 15 H 3.035749 3.272303 3.300854 3.167965 3.521970 16 H 3.296216 2.954334 3.560840 3.952568 4.645182 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.133978 3.097219 1.081086 0.000000 10 H 2.127263 2.479269 1.079968 1.804440 0.000000 11 C 3.431779 4.060342 3.146411 3.017384 3.596799 12 H 3.954132 4.647744 3.297798 2.954251 3.563618 13 H 3.168404 3.523150 3.034255 3.270027 3.298782 14 C 3.704455 4.429932 3.728168 3.475371 4.449884 15 H 3.705203 4.285166 4.097579 4.041231 4.888588 16 H 4.397077 5.250405 4.298637 3.792156 5.074345 11 12 13 14 15 11 C 0.000000 12 H 1.081119 0.000000 13 H 1.082001 1.804402 0.000000 14 C 1.327568 2.125857 2.124293 0.000000 15 H 2.124293 3.099826 2.517308 1.082000 0.000000 16 H 2.125859 2.523754 3.099828 1.081120 1.804400 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): 3.9880062 2.3534443 1.7174184 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 135.2244505446 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000401 0.000001 -0.000046 Rot= 1.000000 0.000000 0.000150 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) = 0.723686279100E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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=4.89D-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=1.25D-07 Max=9.52D-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=1.60D-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 0.000313313 0.000004625 -0.000002665 2 1 0.000017849 -0.000000742 -0.000010862 3 1 0.000028271 0.000000513 0.000001815 4 6 0.000447238 -0.000003604 0.000084932 5 1 0.000047078 0.000000660 0.000017886 6 6 0.000446707 0.000000434 0.000084587 7 1 0.000046974 -0.000000958 0.000017763 8 6 0.000312907 -0.000006921 -0.000002873 9 1 0.000017875 0.000000578 -0.000010777 10 1 0.000028173 -0.000000707 0.000001747 11 6 -0.000728545 0.000061606 -0.000077567 12 1 -0.000078319 -0.000038073 -0.000112023 13 1 -0.000046599 -0.000038523 0.000098995 14 6 -0.000728543 -0.000056369 -0.000078054 15 1 -0.000046323 0.000038699 0.000099055 16 1 -0.000078056 0.000038783 -0.000111961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728545 RMS 0.000191782 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 = 0.063973802 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 7.83650 # 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 0.779105 -1.507740 0.662046 2 1 0 0.220328 -1.117174 1.501104 3 1 0 0.798546 -2.587027 0.628665 4 6 0 1.383150 -0.738993 -0.247831 5 1 0 1.931908 -1.192121 -1.079198 6 6 0 1.388337 0.729216 -0.248626 7 1 0 1.940084 1.177554 -1.080612 8 6 0 0.789967 1.503199 0.660560 9 1 0 0.228658 1.117502 1.500180 10 1 0 0.817038 2.582284 0.626011 11 6 0 -2.070209 0.670582 -0.428305 12 1 0 -2.533388 1.269113 0.343867 13 1 0 -1.595611 1.264941 -1.198042 14 6 0 -2.074132 -0.656954 -0.429905 15 1 0 -1.603049 -1.252252 -1.201073 16 1 0 -2.540836 -1.254598 0.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804426 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111989 3.097270 2.479328 1.094364 0.000000 6 C 2.490876 2.799100 3.480655 1.468218 2.162604 7 H 3.405222 3.858575 4.289150 2.162604 2.369690 8 C 3.010959 2.810224 4.090359 2.490876 3.405222 9 H 2.810224 2.234692 3.848096 2.799101 3.858576 10 H 4.090359 3.848096 5.169345 3.480656 4.289150 11 C 3.748672 3.487872 4.467545 3.734322 4.462092 12 H 4.334139 3.823156 5.104186 4.440930 5.293548 13 H 4.097189 4.032059 4.889427 3.713713 4.300542 14 C 3.171302 3.033998 3.619120 3.463045 4.093451 15 H 3.034987 3.262623 3.301095 3.176396 3.537569 16 H 3.345036 2.998190 3.606894 4.001254 4.693168 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111989 0.000000 9 H 2.133998 3.097269 1.081106 0.000000 10 H 2.127260 2.479328 1.079978 1.804425 0.000000 11 C 3.463707 4.094506 3.171669 3.033741 3.619721 12 H 4.002807 4.695687 3.346607 2.998157 3.609623 13 H 3.176844 3.538724 3.033504 3.260383 3.299006 14 C 3.734036 4.461253 3.749458 3.489522 4.468388 15 H 3.712379 4.297937 4.096915 4.033318 4.888632 16 H 4.440876 5.292874 4.336118 3.826362 5.106693 11 12 13 14 15 11 C 0.000000 12 H 1.081214 0.000000 13 H 1.082128 1.804696 0.000000 14 C 1.327543 2.125882 2.124311 0.000000 15 H 2.124311 3.099944 2.517205 1.082127 0.000000 16 H 2.125884 2.523725 3.099946 1.081215 1.804694 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): 3.9932060 2.3158129 1.6964424 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 134.9932674313 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000414 0.000001 -0.000046 Rot= 1.000000 0.000001 0.000192 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) = 0.722642042934E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=9.46D-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 0.000249315 0.000007897 -0.000031291 2 1 0.000012488 -0.000001449 -0.000017036 3 1 0.000022377 0.000000696 -0.000000598 4 6 0.000404881 -0.000007065 0.000081356 5 1 0.000043628 0.000001379 0.000021094 6 6 0.000404339 0.000004185 0.000080967 7 1 0.000043521 -0.000001631 0.000020922 8 6 0.000248987 -0.000009735 -0.000031411 9 1 0.000012520 0.000001305 -0.000016895 10 1 0.000022283 -0.000000847 -0.000000667 11 6 -0.000625300 0.000089826 -0.000045129 12 1 -0.000049290 -0.000057796 -0.000149292 13 1 -0.000057842 -0.000057837 0.000141335 14 6 -0.000625525 -0.000085324 -0.000045631 15 1 -0.000057465 0.000057968 0.000141454 16 1 -0.000048919 0.000058429 -0.000149175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625525 RMS 0.000169848 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 = 0.000000139 at pt 63 Maximum DWI gradient std dev = 0.105478712 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 = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 8.09758 # 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 0.786197 -1.507700 0.660849 2 1 0 0.221863 -1.117103 1.496201 3 1 0 0.806277 -2.587002 0.627998 4 6 0 1.395664 -0.739040 -0.245450 5 1 0 1.949781 -1.192193 -1.073259 6 6 0 1.400831 0.729175 -0.246259 7 1 0 1.957896 1.177505 -1.074716 8 6 0 0.797052 1.503106 0.659361 9 1 0 0.230229 1.117412 1.495306 10 1 0 0.824732 2.582202 0.625322 11 6 0 -2.088930 0.670639 -0.429339 12 1 0 -2.576213 1.269258 0.327959 13 1 0 -1.590341 1.264850 -1.184113 14 6 0 -2.092845 -0.656876 -0.430947 15 1 0 -1.597763 -1.252189 -1.187158 16 1 0 -2.583646 -1.254445 0.324909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081135 0.000000 3 H 1.079988 1.804417 0.000000 4 C 1.335540 2.134031 2.127264 0.000000 5 H 2.112014 3.097332 2.479388 1.094377 0.000000 6 C 2.490829 2.799085 3.480639 1.468224 2.162621 7 H 3.405201 3.858581 4.289169 2.162621 2.369713 8 C 3.010826 2.810095 4.090238 2.490830 3.405201 9 H 2.810095 2.234531 3.847952 2.799086 3.858583 10 H 4.090238 3.847952 5.169237 3.480640 4.289169 11 C 3.768293 3.499070 4.484687 3.763431 4.493993 12 H 4.373571 3.858593 5.138288 4.487523 5.339174 13 H 4.091314 4.017694 4.885109 3.716569 4.310663 14 C 3.194496 3.046897 3.640283 3.494404 4.128191 15 H 3.027157 3.244950 3.294833 3.179739 3.549879 16 H 3.396003 3.043299 3.655017 4.052883 4.744545 6 7 8 9 10 6 C 0.000000 7 H 1.094378 0.000000 8 C 1.335540 2.112013 0.000000 9 H 2.134030 3.097331 1.081134 0.000000 10 H 2.127264 2.479388 1.079988 1.804415 0.000000 11 C 3.495051 4.129192 3.194865 3.046697 3.640853 12 H 4.054417 4.747005 3.397562 3.043332 3.657687 13 H 3.180193 3.550997 3.025691 3.242760 3.292726 14 C 3.763114 4.493094 3.769058 3.500746 4.485487 15 H 3.715194 4.307989 4.091017 4.018976 4.884273 16 H 4.487432 5.338439 4.375507 3.861790 5.140734 11 12 13 14 15 11 C 0.000000 12 H 1.081337 0.000000 13 H 1.082294 1.805083 0.000000 14 C 1.327523 2.125930 2.124336 0.000000 15 H 2.124336 3.100103 2.517052 1.082293 0.000000 16 H 2.125932 2.523717 3.100105 1.081338 1.805081 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): 3.9998920 2.2807191 1.6764265 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 134.7801043749 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000422 0.000001 -0.000045 Rot= 1.000000 0.000001 0.000235 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) = 0.721704598988E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.85D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.42D-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 0.000199273 0.000012621 -0.000056124 2 1 0.000009070 -0.000002224 -0.000023257 3 1 0.000017729 0.000000984 -0.000002496 4 6 0.000368688 -0.000011506 0.000079713 5 1 0.000039866 0.000002256 0.000024885 6 6 0.000368110 0.000008852 0.000079234 7 1 0.000039756 -0.000002450 0.000024632 8 6 0.000199020 -0.000014078 -0.000056129 9 1 0.000009107 0.000002077 -0.000023026 10 1 0.000017633 -0.000001099 -0.000002574 11 6 -0.000541617 0.000127739 -0.000018372 12 1 -0.000011597 -0.000084091 -0.000198236 13 1 -0.000081184 -0.000083584 0.000194254 14 6 -0.000542109 -0.000123838 -0.000018908 15 1 -0.000080667 0.000083715 0.000194450 16 1 -0.000011078 0.000084627 -0.000198047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542109 RMS 0.000157571 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 = 0.000000237 at pt 17 Maximum DWI gradient std dev = 0.168641115 at pt 188 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 = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 8.35863 # 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 0.792267 -1.507673 0.658901 2 1 0 0.221487 -1.117051 1.489896 3 1 0 0.812974 -2.586989 0.626571 4 6 0 1.408224 -0.739086 -0.243040 5 1 0 1.968634 -1.192262 -1.066609 6 6 0 1.413365 0.729134 -0.243867 7 1 0 1.976662 1.177448 -1.068128 8 6 0 0.803118 1.503032 0.657415 9 1 0 0.229912 1.117353 1.489048 10 1 0 0.831387 2.582139 0.623871 11 6 0 -2.106671 0.670694 -0.429650 12 1 0 -2.621551 1.269426 0.309282 13 1 0 -1.580607 1.264714 -1.165987 14 6 0 -2.110578 -0.656804 -0.431264 15 1 0 -1.588013 -1.252119 -1.169044 16 1 0 -2.628970 -1.254291 0.306220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 H 1.079999 1.804413 0.000000 4 C 1.335525 2.134074 2.127274 0.000000 5 H 2.112040 3.097403 2.479450 1.094393 0.000000 6 C 2.490795 2.799090 3.480633 1.468229 2.162636 7 H 3.405186 3.858607 4.289191 2.162635 2.369724 8 C 3.010725 2.810009 4.090149 2.490796 3.405187 9 H 2.810009 2.234420 3.847854 2.799091 3.858609 10 H 4.090149 3.847854 5.169161 3.480633 4.289191 11 C 3.786037 3.507280 4.500270 3.791674 4.525974 12 H 4.414597 3.895123 5.173835 4.536327 5.387280 13 H 4.080059 3.996757 4.876281 3.714856 4.317838 14 C 3.215424 3.056340 3.659479 3.524793 4.162975 15 H 3.012047 3.219083 3.281897 3.177754 3.558626 16 H 3.448688 3.089503 3.704819 4.106830 4.798591 6 7 8 9 10 6 C 0.000000 7 H 1.094393 0.000000 8 C 1.335525 2.112039 0.000000 9 H 2.134073 3.097401 1.081169 0.000000 10 H 2.127274 2.479450 1.079998 1.804411 0.000000 11 C 3.525420 4.163900 3.215801 3.056228 3.660015 12 H 4.108337 4.800966 3.450236 3.089630 3.707419 13 H 3.178210 3.559684 3.010604 3.216972 3.279773 14 C 3.791321 4.524998 3.786785 3.509006 4.501023 15 H 3.713433 4.315077 4.079745 3.998087 4.875404 16 H 4.536192 5.386467 4.416491 3.898331 5.176211 11 12 13 14 15 11 C 0.000000 12 H 1.081481 0.000000 13 H 1.082496 1.805549 0.000000 14 C 1.327504 2.125996 2.124363 0.000000 15 H 2.124364 3.100296 2.516846 1.082495 0.000000 16 H 2.125998 2.523729 3.100298 1.081482 1.805547 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): 4.0080892 2.2483947 1.6575443 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 134.5874605130 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000422 0.000001 -0.000041 Rot= 1.000000 0.000001 0.000276 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) = 0.720841420519E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=6.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.37D-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 0.000161332 0.000017979 -0.000077166 2 1 0.000007212 -0.000003002 -0.000029087 3 1 0.000014133 0.000001312 -0.000003986 4 6 0.000338301 -0.000016345 0.000079504 5 1 0.000036017 0.000003190 0.000028833 6 6 0.000337655 0.000013832 0.000078870 7 1 0.000035920 -0.000003309 0.000028451 8 6 0.000161163 -0.000019103 -0.000077012 9 1 0.000007231 0.000002829 -0.000028718 10 1 0.000014040 -0.000001394 -0.000004074 11 6 -0.000475268 0.000173050 0.000003248 12 1 0.000035241 -0.000115414 -0.000254510 13 1 -0.000116773 -0.000114214 0.000253462 14 6 -0.000476056 -0.000169632 0.000002665 15 1 -0.000116088 0.000114407 0.000253755 16 1 0.000035940 0.000115813 -0.000254235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476056 RMS 0.000155745 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 = 0.000000389 at pt 19 Maximum DWI gradient std dev = 0.247209204 at pt 183 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 = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 8.61970 # 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 0.797381 -1.507656 0.656303 2 1 0 0.219482 -1.117016 1.482407 3 1 0 0.818704 -2.586987 0.624486 4 6 0 1.420656 -0.739131 -0.240634 5 1 0 1.988078 -1.192328 -1.059398 6 6 0 1.425763 0.729094 -0.241483 7 1 0 1.995988 1.177385 -1.061000 8 6 0 0.808235 1.502974 0.654823 9 1 0 0.227996 1.117321 1.481628 10 1 0 0.837070 2.582092 0.621759 11 6 0 -2.123340 0.670746 -0.429308 12 1 0 -2.668599 1.269612 0.287611 13 1 0 -1.567020 1.264535 -1.143589 14 6 0 -2.127239 -0.656735 -0.430926 15 1 0 -1.574410 -1.252041 -1.146651 16 1 0 -2.676004 -1.254135 0.284542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081210 0.000000 3 H 1.080010 1.804414 0.000000 4 C 1.335514 2.134124 2.127287 0.000000 5 H 2.112065 3.097479 2.479511 1.094408 0.000000 6 C 2.490770 2.799113 3.480634 1.468234 2.162647 7 H 3.405177 3.858649 4.289214 2.162647 2.369727 8 C 3.010650 2.809960 4.090087 2.490770 3.405178 9 H 2.809959 2.234354 3.847795 2.799114 3.858650 10 H 4.090087 3.847796 5.169113 3.480635 4.289214 11 C 3.801920 3.512772 4.514302 3.818803 4.557610 12 H 4.456699 3.932499 5.210386 4.586512 5.436931 13 H 4.063871 3.969790 4.863331 3.708936 4.322266 14 C 3.234120 3.062646 3.676730 3.553949 4.197340 15 H 2.990213 3.185628 3.262821 3.170861 3.564056 16 H 3.502411 3.136483 3.755668 4.162170 4.854241 6 7 8 9 10 6 C 0.000000 7 H 1.094408 0.000000 8 C 1.335514 2.112064 0.000000 9 H 2.134123 3.097476 1.081209 0.000000 10 H 2.127287 2.479510 1.080010 1.804412 0.000000 11 C 3.554548 4.198163 3.234513 3.062660 3.677228 12 H 4.163640 4.856503 3.503951 3.136739 3.758187 13 H 3.171315 3.565030 2.988808 3.183633 3.260683 14 C 3.818407 4.556533 3.802657 3.514579 4.515005 15 H 3.707460 4.319397 4.063547 3.971196 4.862415 16 H 4.586327 5.436017 4.458551 3.935738 5.212681 11 12 13 14 15 11 C 0.000000 12 H 1.081629 0.000000 13 H 1.082715 1.806055 0.000000 14 C 1.327488 2.126072 2.124385 0.000000 15 H 2.124386 3.100499 2.516588 1.082715 0.000000 16 H 2.126073 2.523760 3.100500 1.081630 1.806053 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): 4.0176970 2.2188345 1.6398582 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 134.4159661362 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000416 0.000001 -0.000038 Rot= 1.000000 0.000001 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) = 0.720026368700E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=9.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-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 0.000133687 0.000022930 -0.000093812 2 1 0.000006398 -0.000003666 -0.000033863 3 1 0.000011460 0.000001604 -0.000005111 4 6 0.000313203 -0.000020771 0.000079876 5 1 0.000032405 0.000004027 0.000032294 6 6 0.000312458 0.000018326 0.000079023 7 1 0.000032327 -0.000004063 0.000031741 8 6 0.000133622 -0.000023757 -0.000093450 9 1 0.000006393 0.000003452 -0.000033312 10 1 0.000011366 -0.000001656 -0.000005215 11 6 -0.000424020 0.000220188 0.000020002 12 1 0.000088575 -0.000148005 -0.000309672 13 1 -0.000161548 -0.000145961 0.000310512 14 6 -0.000425087 -0.000217151 0.000019367 15 1 -0.000160692 0.000146286 0.000310915 16 1 0.000089455 0.000148217 -0.000309296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425087 RMS 0.000162418 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 = 0.000000558 at pt 19 Maximum DWI gradient std dev = 0.331871249 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.88081 # 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 0.801713 -1.507648 0.653203 2 1 0 0.216278 -1.117000 1.474035 3 1 0 0.823637 -2.586995 0.621891 4 6 0 1.432852 -0.739175 -0.238248 5 1 0 2.007748 -1.192390 -1.051792 6 6 0 1.437916 0.729055 -0.239127 7 1 0 2.015501 1.177320 -1.053508 8 6 0 0.812578 1.502931 0.651737 9 1 0 0.224920 1.117315 1.473358 10 1 0 0.841950 2.582061 0.619131 11 6 0 -2.139008 0.670795 -0.428447 12 1 0 -2.716376 1.269813 0.262950 13 1 0 -1.550708 1.264318 -1.117196 14 6 0 -2.142899 -0.656672 -0.430065 15 1 0 -1.558080 -1.251954 -1.120258 16 1 0 -2.723768 -1.253980 0.259879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081252 0.000000 3 H 1.080023 1.804417 0.000000 4 C 1.335504 2.134179 2.127303 0.000000 5 H 2.112088 3.097556 2.479567 1.094424 0.000000 6 C 2.490753 2.799151 3.480643 1.468239 2.162657 7 H 3.405172 3.858702 4.289238 2.162656 2.369724 8 C 3.010599 2.809944 4.090049 2.490753 3.405172 9 H 2.809942 2.234331 3.847774 2.799152 3.858704 10 H 4.090049 3.847776 5.169089 3.480643 4.289237 11 C 3.816205 3.516109 4.526994 3.844785 4.588639 12 H 4.499283 3.970399 5.247428 4.637168 5.487107 13 H 4.043760 3.937943 4.847117 3.699752 4.324616 14 C 3.250903 3.066466 3.692302 3.581842 4.231005 15 H 2.962966 3.145937 3.238826 3.160152 3.566983 16 H 3.556412 3.183836 3.806844 4.217895 4.910348 6 7 8 9 10 6 C 0.000000 7 H 1.094423 0.000000 8 C 1.335504 2.112086 0.000000 9 H 2.134177 3.097553 1.081250 0.000000 10 H 2.127302 2.479565 1.080023 1.804414 0.000000 11 C 3.582404 4.231692 3.251324 3.066659 3.692759 12 H 4.219318 4.912462 3.557951 3.184268 3.809271 13 H 3.160599 3.567838 2.961618 3.144111 3.236679 14 C 3.844337 4.587428 3.816939 3.518041 4.527640 15 H 3.698213 4.321610 4.043436 3.939463 4.846163 16 H 4.636922 5.486062 4.501094 3.973705 5.249630 11 12 13 14 15 11 C 0.000000 12 H 1.081761 0.000000 13 H 1.082932 1.806548 0.000000 14 C 1.327473 2.126145 2.124392 0.000000 15 H 2.124393 3.100682 2.516285 1.082931 0.000000 16 H 2.126146 2.523806 3.100682 1.081762 1.806546 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): 4.0284987 2.1917294 1.6232746 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 134.2637380342 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000406 0.000001 -0.000035 Rot= 1.000000 0.000001 0.000333 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) = 0.719241670953E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-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=1.56D-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 0.000114767 0.000026628 -0.000105253 2 1 0.000006224 -0.000004120 -0.000037015 3 1 0.000009588 0.000001802 -0.000005883 4 6 0.000292583 -0.000024103 0.000080021 5 1 0.000029243 0.000004643 0.000034713 6 6 0.000291689 0.000021641 0.000078866 7 1 0.000029197 -0.000004583 0.000033927 8 6 0.000114846 -0.000027174 -0.000104617 9 1 0.000006178 0.000003849 -0.000036223 10 1 0.000009490 -0.000001826 -0.000006011 11 6 -0.000385656 0.000262097 0.000031917 12 1 0.000143056 -0.000177095 -0.000354079 13 1 -0.000209674 -0.000174042 0.000355738 14 6 -0.000386940 -0.000259352 0.000031247 15 1 -0.000208680 0.000174563 0.000356252 16 1 0.000144090 0.000177073 -0.000353600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386940 RMS 0.000172834 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 = 0.000000714 at pt 19 Maximum DWI gradient std dev = 0.419006895 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 0.801663 -1.507646 0.653255 2 1 0 0.216561 -1.116998 1.474276 3 1 0 0.823559 -2.586993 0.621931 4 6 0 1.432487 -0.739175 -0.238373 5 1 0 2.007076 -1.192391 -1.052083 6 6 0 1.437552 0.729057 -0.239251 7 1 0 2.014833 1.177324 -1.053798 8 6 0 0.812528 1.502929 0.651789 9 1 0 0.225199 1.117312 1.473596 10 1 0 0.841873 2.582060 0.619172 11 6 0 -2.138620 0.670794 -0.428383 12 1 0 -2.716948 1.269808 0.261008 13 1 0 -1.549362 1.264290 -1.115141 14 6 0 -2.142510 -0.656674 -0.430001 15 1 0 -1.556734 -1.251939 -1.118202 16 1 0 -2.724339 -1.253968 0.257937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.080024 1.804390 0.000000 4 C 1.335472 2.134102 2.127286 0.000000 5 H 2.112009 3.097437 2.479506 1.094386 0.000000 6 C 2.490735 2.799092 3.480634 1.468241 2.162640 7 H 3.405125 3.858608 4.289206 2.162641 2.369728 8 C 3.010594 2.809925 4.090045 2.490736 3.405124 9 H 2.809924 2.234327 3.847758 2.799093 3.858609 10 H 4.090046 3.847759 5.169086 3.480634 4.289204 11 C 3.815862 3.516133 4.526681 3.844076 4.587728 12 H 4.499859 3.971692 5.247892 4.637154 5.486623 13 H 4.042050 3.936254 4.845674 3.697839 4.322905 14 C 3.250501 3.066494 3.691918 3.581080 4.230017 15 H 2.960656 3.143839 3.236700 3.157921 3.564920 16 H 3.557151 3.185457 3.807496 4.217883 4.909809 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.134101 3.097436 1.081214 0.000000 10 H 2.127286 2.479505 1.080023 1.804388 0.000000 11 C 3.581643 4.230708 3.250921 3.066683 3.692376 12 H 4.219306 4.911926 3.558687 3.185884 3.809920 13 H 3.158372 3.565784 2.959309 3.142011 3.234557 14 C 3.843629 4.586521 3.816596 3.518061 4.527329 15 H 3.696302 4.319903 4.041728 3.937773 4.844723 16 H 4.636909 5.485580 4.501669 3.974993 5.250092 11 12 13 14 15 11 C 0.000000 12 H 1.080991 0.000000 13 H 1.082173 1.804737 0.000000 14 C 1.327475 2.125748 2.123993 0.000000 15 H 2.123993 3.099601 2.516242 1.082172 0.000000 16 H 2.125750 2.523788 3.099603 1.080992 1.804734 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): 4.0287048 2.1925033 1.6236685 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 134.2750119430 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.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) = 0.719226887563E-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 0.000103907 0.000000109 -0.000083889 2 1 -0.000007480 -0.000000006 -0.000018584 3 1 0.000009977 -0.000000027 -0.000005991 4 6 0.000307339 -0.000001170 0.000060020 5 1 0.000041958 -0.000000116 0.000016521 6 6 0.000306089 -0.000000913 0.000059137 7 1 0.000041573 -0.000000154 0.000016233 8 6 0.000104300 -0.000000966 -0.000083436 9 1 -0.000007156 0.000000032 -0.000018326 10 1 0.000009854 -0.000000053 -0.000006065 11 6 -0.000389582 0.000001711 0.000027604 12 1 -0.000103319 0.000000038 -0.000058985 13 1 0.000037571 -0.000000922 0.000063549 14 6 -0.000389362 0.000001084 0.000027635 15 1 0.000037613 0.000000609 0.000063559 16 1 -0.000103283 0.000000746 -0.000058981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389582 RMS 0.000109936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000121 Magnitude of corrector gradient = 0.0007631402 Magnitude of analytic gradient = 0.0007616569 Magnitude of difference = 0.0000048087 Angle between gradients (degrees)= 0.3438 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000895 at pt 63 Maximum DWI gradient std dev = 0.691643617 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.14196 # 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 0.805536 -1.507649 0.649773 2 1 0 0.212411 -1.117004 1.465125 3 1 0 0.828041 -2.587012 0.618947 4 6 0 1.444798 -0.739219 -0.235894 5 1 0 2.027368 -1.192450 -1.043972 6 6 0 1.449805 0.729018 -0.236814 7 1 0 2.034910 1.177254 -1.045845 8 6 0 0.816422 1.502900 0.648330 9 1 0 0.221234 1.117332 1.464591 10 1 0 0.846290 2.582044 0.616149 11 6 0 -2.153932 0.670841 -0.427225 12 1 0 -2.763899 1.270025 0.235568 13 1 0 -1.533174 1.264076 -1.087412 14 6 0 -2.157814 -0.656611 -0.428839 15 1 0 -1.540528 -1.251861 -1.090466 16 1 0 -2.771275 -1.253829 0.232502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081295 0.000000 3 H 1.080037 1.804423 0.000000 4 C 1.335495 2.134236 2.127318 0.000000 5 H 2.112107 3.097633 2.479614 1.094439 0.000000 6 C 2.490743 2.799203 3.480657 1.468246 2.162666 7 H 3.405170 3.858768 4.289261 2.162665 2.369717 8 C 3.010569 2.809961 4.090034 2.490744 3.405171 9 H 2.809958 2.234354 3.847791 2.799204 3.858770 10 H 4.090034 3.847794 5.169089 3.480657 4.289260 11 C 3.829385 3.518090 4.538749 3.869849 4.619037 12 H 4.541795 4.008508 5.284481 4.687480 5.536899 13 H 4.021174 3.902827 4.828859 3.688712 4.325953 14 C 3.266360 3.068718 3.706701 3.608720 4.263949 15 H 2.932213 3.101940 3.211672 3.147262 3.568693 16 H 3.610002 3.231171 3.857692 4.273112 4.965896 6 7 8 9 10 6 C 0.000000 7 H 1.094438 0.000000 8 C 1.335495 2.112105 0.000000 9 H 2.134233 3.097628 1.081292 0.000000 10 H 2.127317 2.479612 1.080037 1.804419 0.000000 11 C 3.609233 4.264451 3.266824 3.069159 3.707109 12 H 4.274475 4.967815 3.611551 3.231847 3.860013 13 H 3.147693 3.569382 2.930945 3.100355 3.209519 14 C 3.869335 4.617649 3.830125 3.520202 4.539331 15 H 3.687098 4.322770 4.020861 3.904510 4.827863 16 H 4.687158 5.535679 4.543570 4.011927 5.286575 11 12 13 14 15 11 C 0.000000 12 H 1.081838 0.000000 13 H 1.083105 1.806930 0.000000 14 C 1.327459 2.126194 2.124366 0.000000 15 H 2.124368 3.100792 2.515950 1.083104 0.000000 16 H 2.126195 2.523866 3.100792 1.081839 1.806927 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): 4.0401859 2.1664772 1.6075425 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 134.1264243998 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000408 0.000001 -0.000039 Rot= 1.000000 0.000001 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) = 0.718478345363E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.73D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-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 0.000103473 0.000029025 -0.000111101 2 1 0.000006605 -0.000004373 -0.000038488 3 1 0.000008414 0.000001920 -0.000006293 4 6 0.000275039 -0.000026334 0.000079659 5 1 0.000026404 0.000005036 0.000035996 6 6 0.000273933 0.000023767 0.000078088 7 1 0.000026406 -0.000004862 0.000034900 8 6 0.000103735 -0.000029286 -0.000110117 9 1 0.000006497 0.000004024 -0.000037377 10 1 0.000008313 -0.000001914 -0.000006455 11 6 -0.000357969 0.000286233 0.000038816 12 1 0.000185254 -0.000194028 -0.000372697 13 1 -0.000247087 -0.000189894 0.000374230 14 6 -0.000359344 -0.000283704 0.000038150 15 1 -0.000246034 0.000190624 0.000374825 16 1 0.000186359 0.000193766 -0.000372133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374825 RMS 0.000179002 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 = 0.000000883 at pt 24 Maximum DWI gradient std dev = 0.461358695 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 0.805492 -1.507647 0.649849 2 1 0 0.212778 -1.117003 1.465446 3 1 0 0.827965 -2.587010 0.619007 4 6 0 1.444357 -0.739218 -0.236053 5 1 0 2.026546 -1.192450 -1.044351 6 6 0 1.449367 0.729020 -0.236971 7 1 0 2.034095 1.177259 -1.046220 8 6 0 0.816377 1.502898 0.648405 9 1 0 0.221594 1.117329 1.464909 10 1 0 0.846217 2.582043 0.616210 11 6 0 -2.153479 0.670840 -0.427152 12 1 0 -2.764392 1.270017 0.233398 13 1 0 -1.531784 1.264047 -1.085121 14 6 0 -2.157361 -0.656614 -0.428767 15 1 0 -1.539137 -1.251844 -1.088175 16 1 0 -2.771767 -1.253814 0.230332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081255 0.000000 3 H 1.080038 1.804394 0.000000 4 C 1.335460 2.134153 2.127299 0.000000 5 H 2.112021 3.097504 2.479547 1.094399 0.000000 6 C 2.490724 2.799139 3.480646 1.468248 2.162648 7 H 3.405119 3.858666 4.289226 2.162648 2.369722 8 C 3.010564 2.809941 4.090030 2.490725 3.405118 9 H 2.809939 2.234350 3.847774 2.799141 3.858668 10 H 4.090031 3.847777 5.169086 3.480647 4.289223 11 C 3.829001 3.518165 4.538397 3.869007 4.617943 12 H 4.542347 4.009906 5.284920 4.687321 5.536196 13 H 4.019361 3.901062 4.827329 3.686652 4.324090 14 C 3.265909 3.068804 3.706269 3.607816 4.262762 15 H 2.929751 3.099737 3.209410 3.144858 3.566447 16 H 3.610707 3.232914 3.858310 4.272941 4.965117 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112021 0.000000 9 H 2.134153 3.097503 1.081254 0.000000 10 H 2.127299 2.479546 1.080038 1.804392 0.000000 11 C 3.608331 4.263272 3.266372 3.069238 3.706680 12 H 4.274305 4.967042 3.612253 3.233580 3.860628 13 H 3.145293 3.567147 2.928485 3.098147 3.207262 14 C 3.868495 4.616561 3.829740 3.520271 4.538981 15 H 3.685041 4.320913 4.019049 3.902742 4.826337 16 H 4.687001 5.534981 4.544119 4.013316 5.287013 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082276 1.804952 0.000000 14 C 1.327461 2.125760 2.123931 0.000000 15 H 2.123931 3.099611 2.515903 1.082275 0.000000 16 H 2.125761 2.523843 3.099612 1.080997 1.804949 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): 4.0403682 2.1673565 1.6080008 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 134.1389909593 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.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) = 0.718460898454E-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 0.000091140 -0.000000083 -0.000087241 2 1 -0.000008115 -0.000000058 -0.000018804 3 1 0.000008811 -0.000000045 -0.000006353 4 6 0.000291726 -0.000001151 0.000057696 5 1 0.000040320 -0.000000100 0.000016352 6 6 0.000290144 -0.000000807 0.000056544 7 1 0.000039821 -0.000000156 0.000015970 8 6 0.000091815 -0.000000682 -0.000086551 9 1 -0.000007680 0.000000087 -0.000018452 10 1 0.000008671 -0.000000027 -0.000006441 11 6 -0.000362288 0.000001805 0.000033197 12 1 -0.000098873 -0.000000112 -0.000063283 13 1 0.000037673 -0.000001088 0.000068641 14 6 -0.000362048 0.000000781 0.000033322 15 1 0.000037718 0.000000756 0.000068666 16 1 -0.000098834 0.000000882 -0.000063264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362288 RMS 0.000103764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000173 Magnitude of corrector gradient = 0.0007210926 Magnitude of analytic gradient = 0.0007188965 Magnitude of difference = 0.0000063552 Angle between gradients (degrees)= 0.4746 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000995 at pt 90 Maximum DWI gradient std dev = 0.764475654 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 9.40314 # 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 0.809122 -1.507659 0.646187 2 1 0 0.208372 -1.117031 1.456000 3 1 0 0.832182 -2.587039 0.615821 4 6 0 1.456531 -0.739262 -0.233557 5 1 0 2.046763 -1.192508 -1.036067 6 6 0 1.461464 0.728983 -0.234531 7 1 0 2.054021 1.177188 -1.038155 8 6 0 0.820044 1.502879 0.644778 9 1 0 0.217445 1.117373 1.455666 10 1 0 0.850356 2.582038 0.612975 11 6 0 -2.168421 0.670886 -0.425828 12 1 0 -2.810540 1.270238 0.205808 13 1 0 -1.515675 1.263821 -1.054966 14 6 0 -2.172293 -0.656552 -0.427436 15 1 0 -1.523008 -1.251762 -1.058006 16 1 0 -2.817898 -1.253678 0.202754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081336 0.000000 3 H 1.080053 1.804429 0.000000 4 C 1.335485 2.134295 2.127330 0.000000 5 H 2.112121 3.097705 2.479649 1.094453 0.000000 6 C 2.490739 2.799268 3.480674 1.468254 2.162675 7 H 3.405171 3.858843 4.289281 2.162673 2.369708 8 C 3.010558 2.810009 4.090038 2.490740 3.405171 9 H 2.810005 2.234422 3.847844 2.799269 3.858845 10 H 4.090039 3.847849 5.169109 3.480675 4.289280 11 C 3.842010 3.519526 4.550025 3.894325 4.648914 12 H 4.583950 4.046710 5.321289 4.736985 5.585764 13 H 3.997463 3.865973 4.809687 3.677101 4.327225 14 C 3.281141 3.070331 3.720488 3.634940 4.296290 15 H 2.899757 3.055495 3.183014 3.133692 3.570330 16 H 3.662843 3.278355 3.907885 4.327324 5.020294 6 7 8 9 10 6 C 0.000000 7 H 1.094451 0.000000 8 C 1.335485 2.112117 0.000000 9 H 2.134291 3.097698 1.081332 0.000000 10 H 2.127329 2.479645 1.080053 1.804425 0.000000 11 C 3.635387 4.296545 3.281666 3.071112 3.720837 12 H 4.328611 5.021957 3.664418 3.279361 3.910085 13 H 3.134091 3.570787 2.898597 3.054248 3.180853 14 C 3.893727 4.647290 3.842768 3.521893 4.550530 15 H 3.675396 4.323809 3.997175 3.867883 4.808643 16 H 4.736571 5.584314 4.585697 4.050306 5.323259 11 12 13 14 15 11 C 0.000000 12 H 1.081898 0.000000 13 H 1.083266 1.807282 0.000000 14 C 1.327445 2.126236 2.124330 0.000000 15 H 2.124331 3.100879 2.515596 1.083265 0.000000 16 H 2.126236 2.523928 3.100878 1.081898 1.807280 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): 4.0524266 2.1424140 1.5923676 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 133.9985188775 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000403 0.000001 -0.000040 Rot= 1.000000 0.000002 0.000336 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) = 0.717738476077E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.00D-07 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 0.000098488 0.000029419 -0.000110499 2 1 0.000007178 -0.000004339 -0.000037803 3 1 0.000007853 0.000001898 -0.000006314 4 6 0.000259779 -0.000026828 0.000077976 5 1 0.000024087 0.000005097 0.000035660 6 6 0.000258379 0.000024080 0.000075877 7 1 0.000024147 -0.000004796 0.000034180 8 6 0.000098977 -0.000029386 -0.000109098 9 1 0.000006994 0.000003903 -0.000036312 10 1 0.000007745 -0.000001866 -0.000006521 11 6 -0.000338916 0.000304190 0.000040673 12 1 0.000225614 -0.000206908 -0.000380090 13 1 -0.000283904 -0.000201495 0.000380535 14 6 -0.000340356 -0.000301814 0.000040009 15 1 -0.000282825 0.000202462 0.000381184 16 1 0.000226759 0.000206381 -0.000379455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381184 RMS 0.000184024 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 = 0.000000960 at pt 26 Maximum DWI gradient std dev = 0.510829150 at pt 89 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 0.809082 -1.507657 0.646286 2 1 0 0.208805 -1.117030 1.456397 3 1 0 0.832106 -2.587037 0.615900 4 6 0 1.456029 -0.739261 -0.233744 5 1 0 2.045820 -1.192507 -1.036523 6 6 0 1.460966 0.728986 -0.234716 7 1 0 2.053090 1.177194 -1.038605 8 6 0 0.820002 1.502877 0.644876 9 1 0 0.217867 1.117370 1.456058 10 1 0 0.850283 2.582037 0.613055 11 6 0 -2.167915 0.670885 -0.425752 12 1 0 -2.810955 1.270228 0.203415 13 1 0 -1.514263 1.263792 -1.052456 14 6 0 -2.171786 -0.656555 -0.427360 15 1 0 -1.521595 -1.251747 -1.055496 16 1 0 -2.818312 -1.253662 0.200360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081296 0.000000 3 H 1.080054 1.804400 0.000000 4 C 1.335449 2.134211 2.127311 0.000000 5 H 2.112034 3.097575 2.479580 1.094412 0.000000 6 C 2.490720 2.799204 3.480664 1.468256 2.162656 7 H 3.405119 3.858742 4.289246 2.162657 2.369713 8 C 3.010554 2.809990 4.090035 2.490721 3.405118 9 H 2.809988 2.234419 3.847830 2.799207 3.858744 10 H 4.090036 3.847834 5.169107 3.480664 4.289242 11 C 3.841591 3.519648 4.549639 3.893372 4.647669 12 H 4.584479 4.048199 5.321704 4.736698 5.584869 13 H 3.995571 3.864146 4.808092 3.674936 4.325257 14 C 3.280650 3.070471 3.720016 3.633920 4.294941 15 H 2.897173 3.053202 3.180641 3.131161 3.567957 16 H 3.663517 3.280203 3.908467 4.327014 5.019303 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335450 2.112033 0.000000 9 H 2.134210 3.097574 1.081294 0.000000 10 H 2.127310 2.479578 1.080054 1.804398 0.000000 11 C 3.634369 4.295208 3.281174 3.071239 3.720368 12 H 4.328303 5.020976 3.665086 3.281195 3.910666 13 H 3.131566 3.568431 2.896013 3.051943 3.178487 14 C 3.892778 4.646055 3.842347 3.522005 4.550148 15 H 3.673234 4.321853 3.995284 3.866050 4.807054 16 H 4.736286 5.583427 4.586222 4.051784 5.323673 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082385 1.805176 0.000000 14 C 1.327446 2.125772 2.123868 0.000000 15 H 2.123868 3.099623 2.515551 1.082384 0.000000 16 H 2.125774 2.523903 3.099624 1.081002 1.805174 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): 4.0525809 2.1433736 1.5928766 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 134.0120645591 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.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) = 0.717718937275E-01 A.U. after 9 cycles NFock= 8 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 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 0.000085896 -0.000000257 -0.000085585 2 1 -0.000007639 -0.000000111 -0.000018239 3 1 0.000008264 -0.000000060 -0.000006313 4 6 0.000277229 -0.000001138 0.000055631 5 1 0.000038292 -0.000000086 0.000015843 6 6 0.000275221 -0.000000706 0.000054122 7 1 0.000037648 -0.000000154 0.000015337 8 6 0.000086903 -0.000000465 -0.000084620 9 1 -0.000007065 0.000000135 -0.000017769 10 1 0.000008097 -0.000000006 -0.000006423 11 6 -0.000343496 0.000001963 0.000033616 12 1 -0.000092475 -0.000000306 -0.000065774 13 1 0.000034383 -0.000001237 0.000071037 14 6 -0.000343253 0.000000473 0.000033807 15 1 0.000034429 0.000000913 0.000071072 16 1 -0.000092433 0.000001042 -0.000065743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343496 RMS 0.000098815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000230 Magnitude of corrector gradient = 0.0006874951 Magnitude of analytic gradient = 0.0006846072 Magnitude of difference = 0.0000079193 Angle between gradients (degrees)= 0.6158 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001140 at pt 92 Maximum DWI gradient std dev = 0.821334386 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 9.66430 # 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 0.812786 -1.507677 0.642621 2 1 0 0.204652 -1.117080 1.446970 3 1 0 0.836368 -2.587074 0.612681 4 6 0 1.468165 -0.739306 -0.231209 5 1 0 2.065867 -1.192564 -1.028183 6 6 0 1.472999 0.728950 -0.232258 7 1 0 2.072742 1.177125 -1.030568 8 6 0 0.823760 1.502866 0.641260 9 1 0 0.214068 1.117433 1.446913 10 1 0 0.854447 2.582040 0.609770 11 6 0 -2.182890 0.670930 -0.424453 12 1 0 -2.855706 1.270447 0.174238 13 1 0 -1.499640 1.263571 -1.020828 14 6 0 -2.186752 -0.656494 -0.426053 15 1 0 -1.506953 -1.251665 -1.023851 16 1 0 -2.863047 -1.253528 0.171199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081374 0.000000 3 H 1.080070 1.804435 0.000000 4 C 1.335475 2.134353 2.127338 0.000000 5 H 2.112130 3.097774 2.479670 1.094467 0.000000 6 C 2.490741 2.799345 3.480694 1.468264 2.162684 7 H 3.405174 3.858928 4.289298 2.162682 2.369700 8 C 3.010563 2.810085 4.090059 2.490742 3.405174 9 H 2.810080 2.234533 3.847931 2.799345 3.858930 10 H 4.090061 3.847938 5.169147 3.480695 4.289296 11 C 3.854744 3.521300 4.561377 3.918713 4.678571 12 H 4.625493 4.084840 5.357622 4.785327 5.633304 13 H 3.974191 3.829117 4.790904 3.666454 4.329606 14 C 3.296028 3.072322 3.734349 3.661043 4.328359 15 H 2.867727 3.008763 3.154791 3.121237 3.573311 16 H 3.714643 3.325204 3.957136 4.380154 5.073108 6 7 8 9 10 6 C 0.000000 7 H 1.094464 0.000000 8 C 1.335474 2.112125 0.000000 9 H 2.134348 3.097764 1.081369 0.000000 10 H 2.127337 2.479665 1.080070 1.804430 0.000000 11 C 3.661397 4.328280 3.296635 3.073562 3.734619 12 H 4.381340 5.074432 3.716261 3.326653 3.959191 13 H 3.121578 3.573441 2.866703 3.007972 3.152608 14 C 3.918008 4.676632 3.855538 3.524025 4.561790 15 H 3.664637 4.325885 3.973947 3.831346 4.789804 16 H 4.784797 5.631547 4.627224 4.088708 5.359448 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083382 1.807525 0.000000 14 C 1.327431 2.126253 2.124272 0.000000 15 H 2.124274 3.100903 2.515248 1.083382 0.000000 16 H 2.126253 2.523987 3.100902 1.081912 1.807522 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): 4.0648517 2.1187460 1.5773783 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 133.8734448320 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000402 0.000001 -0.000043 Rot= 1.000000 0.000002 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) = 0.717028188554E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=4.92D-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=9.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-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 0.000098656 0.000028377 -0.000103901 2 1 0.000008019 -0.000004102 -0.000035419 3 1 0.000007782 0.000001800 -0.000005952 4 6 0.000245224 -0.000026049 0.000075066 5 1 0.000021968 0.000004921 0.000034016 6 6 0.000243432 0.000023037 0.000072285 7 1 0.000022104 -0.000004469 0.000032055 8 6 0.000099402 -0.000028019 -0.000102019 9 1 0.000007734 0.000003561 -0.000033462 10 1 0.000007662 -0.000001738 -0.000006220 11 6 -0.000325910 0.000306750 0.000037592 12 1 0.000251985 -0.000209244 -0.000366993 13 1 -0.000307421 -0.000202665 0.000365870 14 6 -0.000327399 -0.000304476 0.000036934 15 1 -0.000306358 0.000203801 0.000366494 16 1 0.000253119 0.000208516 -0.000366346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366993 RMS 0.000182897 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552521585 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 0.812745 -1.507675 0.642733 2 1 0 0.205122 -1.117081 1.447418 3 1 0 0.836288 -2.587074 0.612767 4 6 0 1.467625 -0.739305 -0.231418 5 1 0 2.064849 -1.192563 -1.028696 6 6 0 1.472463 0.728952 -0.232464 7 1 0 2.071743 1.177131 -1.031071 8 6 0 0.823716 1.502865 0.641370 9 1 0 0.214521 1.117432 1.447352 10 1 0 0.854371 2.582041 0.609858 11 6 0 -2.182346 0.670929 -0.424369 12 1 0 -2.856067 1.270437 0.171673 13 1 0 -1.498213 1.263544 -1.018140 14 6 0 -2.186208 -0.656497 -0.425968 15 1 0 -1.505526 -1.251652 -1.021162 16 1 0 -2.863407 -1.253511 0.168634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081336 0.000000 3 H 1.080071 1.804408 0.000000 4 C 1.335440 2.134273 2.127319 0.000000 5 H 2.112045 3.097648 2.479602 1.094428 0.000000 6 C 2.490723 2.799285 3.480684 1.468265 2.162666 7 H 3.405125 3.858833 4.289264 2.162667 2.369705 8 C 3.010560 2.810069 4.090058 2.490723 3.405123 9 H 2.810066 2.234533 3.847920 2.799287 3.858834 10 H 4.090060 3.847926 5.169147 3.480684 4.289260 11 C 3.854294 3.521444 4.560962 3.917687 4.677229 12 H 4.626011 4.086397 5.358025 4.784961 5.632288 13 H 3.972238 3.827232 4.789260 3.664223 4.327584 14 C 3.295503 3.072486 3.733842 3.659945 4.326908 15 H 2.865043 3.006379 3.152327 3.118625 3.570872 16 H 3.715301 3.327127 3.957700 4.379759 5.071984 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335441 2.112045 0.000000 9 H 2.134272 3.097647 1.081334 0.000000 10 H 2.127318 2.479600 1.080071 1.804406 0.000000 11 C 3.660304 4.326846 3.296107 3.073707 3.734116 12 H 4.380948 5.073323 3.716912 3.328554 3.959755 13 H 3.118973 3.571025 2.864018 3.005571 3.150153 14 C 3.916987 4.675306 3.855087 3.524153 4.561379 15 H 3.662412 4.323880 3.971995 3.829450 4.788167 16 H 4.784434 5.630543 4.627738 4.090249 5.359852 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082495 1.805400 0.000000 14 C 1.327432 2.125784 2.123808 0.000000 15 H 2.123809 3.099637 2.515209 1.082494 0.000000 16 H 2.125785 2.523960 3.099637 1.081007 1.805398 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): 4.0649825 2.1197537 1.5779191 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 133.8874689131 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.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) = 0.717008464626E-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 0.000086705 -0.000000391 -0.000079034 2 1 -0.000006207 -0.000000154 -0.000016890 3 1 0.000008211 -0.000000071 -0.000005877 4 6 0.000262543 -0.000001114 0.000053436 5 1 0.000035785 -0.000000074 0.000014940 6 6 0.000259993 -0.000000623 0.000051463 7 1 0.000034960 -0.000000146 0.000014277 8 6 0.000088089 -0.000000321 -0.000077766 9 1 -0.000005463 0.000000169 -0.000016274 10 1 0.000008008 0.000000006 -0.000006020 11 6 -0.000330502 0.000002158 0.000029349 12 1 -0.000084234 -0.000000519 -0.000065700 13 1 0.000028291 -0.000001342 0.000070101 14 6 -0.000330309 0.000000166 0.000029533 15 1 0.000028328 0.000001052 0.000070132 16 1 -0.000084199 0.000001204 -0.000065670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330502 RMS 0.000094393 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 = 0.0006572972 Magnitude of analytic gradient = 0.0006539730 Magnitude of difference = 0.0000090579 Angle between gradients (degrees)= 0.7363 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 = 0.855452697 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 9.92541 # 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 0.816816 -1.507700 0.639241 2 1 0 0.201710 -1.117148 1.438337 3 1 0 0.840887 -2.587116 0.609691 4 6 0 1.479795 -0.739350 -0.228839 5 1 0 2.084602 -1.192620 -1.020444 6 6 0 1.484495 0.728917 -0.229991 7 1 0 2.090959 1.177065 -1.023239 8 6 0 0.827864 1.502857 0.637945 9 1 0 0.211594 1.117508 1.438660 10 1 0 0.858841 2.582048 0.606690 11 6 0 -2.197711 0.670975 -0.423274 12 1 0 -2.899046 1.270646 0.141530 13 1 0 -1.486158 1.263341 -0.986007 14 6 0 -2.201567 -0.656436 -0.424867 15 1 0 -1.493460 -1.251576 -0.989019 16 1 0 -2.906377 -1.253377 0.138501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081407 0.000000 3 H 1.080088 1.804441 0.000000 4 C 1.335464 2.134410 2.127340 0.000000 5 H 2.112134 3.097835 2.479675 1.094479 0.000000 6 C 2.490746 2.799431 3.480714 1.468275 2.162695 7 H 3.405179 3.859019 4.289312 2.162692 2.369695 8 C 3.010578 2.810182 4.090091 2.490746 3.405178 9 H 2.810175 2.234679 3.848044 2.799430 3.859021 10 H 4.090094 3.848053 5.169196 3.480715 4.289309 11 C 3.868195 3.524230 4.573319 3.943459 4.708270 12 H 4.666321 4.122857 5.393385 4.832339 5.679314 13 H 3.952694 3.793820 4.773616 3.657998 4.333966 14 C 3.311738 3.075634 3.748915 3.687509 4.360441 15 H 2.837993 2.963735 3.128693 3.111349 3.578686 16 H 3.765313 3.371695 4.005355 4.431440 5.124131 6 7 8 9 10 6 C 0.000000 7 H 1.094476 0.000000 8 C 1.335463 2.112127 0.000000 9 H 2.134403 3.097823 1.081400 0.000000 10 H 2.127339 2.479669 1.080088 1.804433 0.000000 11 C 3.687730 4.359905 3.312449 3.077489 3.749071 12 H 4.432485 5.124997 3.766989 3.373733 4.007227 13 H 3.111583 3.578351 2.837127 2.963551 3.126450 14 C 3.942617 4.705906 3.869052 3.527457 4.573618 15 H 3.656048 4.329841 3.952525 3.796497 4.772450 16 H 4.831669 5.677152 4.668064 4.127136 5.395049 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 2.126247 2.124201 0.000000 15 H 2.124203 3.100873 2.514930 1.083455 0.000000 16 H 2.126247 2.524035 3.100872 1.081887 1.807661 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): 4.0770758 2.0948015 1.5622623 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 133.7450173569 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000404 0.000001 -0.000048 Rot= 1.000000 0.000002 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) = 0.716357405348E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=1.93D-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=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-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 0.000101970 0.000025961 -0.000092043 2 1 0.000008855 -0.000003684 -0.000031577 3 1 0.000008041 0.000001632 -0.000005247 4 6 0.000230405 -0.000024012 0.000070613 5 1 0.000020048 0.000004522 0.000031122 6 6 0.000228095 0.000020664 0.000066978 7 1 0.000020270 -0.000003897 0.000028580 8 6 0.000103004 -0.000025232 -0.000089631 9 1 0.000008455 0.000003024 -0.000029072 10 1 0.000007901 -0.000001542 -0.000005597 11 6 -0.000315890 0.000296177 0.000030403 12 1 0.000263719 -0.000202440 -0.000338060 13 1 -0.000316625 -0.000195096 0.000335410 14 6 -0.000317510 -0.000293977 0.000029713 15 1 -0.000315571 0.000196261 0.000335899 16 1 0.000264834 0.000201640 -0.000337493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338060 RMS 0.000176012 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 = 0.000000876 at pt 26 Maximum DWI gradient std dev = 0.579788196 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 0.816768 -1.507700 0.639351 2 1 0 0.202175 -1.117152 1.438797 3 1 0 0.840798 -2.587116 0.609771 4 6 0 1.479249 -0.739348 -0.229058 5 1 0 2.083580 -1.192618 -1.020978 6 6 0 1.483956 0.728919 -0.230207 7 1 0 2.089963 1.177070 -1.023758 8 6 0 0.827812 1.502857 0.638053 9 1 0 0.212035 1.117510 1.439106 10 1 0 0.858758 2.582050 0.606772 11 6 0 -2.197156 0.670973 -0.423177 12 1 0 -2.899366 1.270635 0.138868 13 1 0 -1.484754 1.263319 -0.983205 14 6 0 -2.201011 -0.656438 -0.424771 15 1 0 -1.492056 -1.251568 -0.986218 16 1 0 -2.906696 -1.253360 0.135838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081373 0.000000 3 H 1.080089 1.804417 0.000000 4 C 1.335432 2.134337 2.127322 0.000000 5 H 2.112056 3.097721 2.479612 1.094444 0.000000 6 C 2.490730 2.799377 3.480705 1.468276 2.162678 7 H 3.405135 3.858935 4.289281 2.162679 2.369699 8 C 3.010577 2.810170 4.090092 2.490730 3.405132 9 H 2.810166 2.234683 3.848038 2.799379 3.858936 10 H 4.090095 3.848046 5.169198 3.480705 4.289275 11 C 3.867728 3.524362 4.572886 3.942416 4.706914 12 H 4.666828 4.124427 5.393776 4.831943 5.678258 13 H 3.950726 3.791895 4.771961 3.655781 4.331981 14 C 3.311192 3.075784 3.748386 3.686393 4.358976 15 H 2.835268 2.961281 3.126192 3.108748 3.576291 16 H 3.765952 3.373623 4.005899 4.431013 5.122965 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.134336 3.097719 1.081369 0.000000 10 H 2.127322 2.479610 1.080089 1.804413 0.000000 11 C 3.686622 4.358465 3.311898 3.077611 3.748548 12 H 4.432063 5.123852 3.767621 3.375631 4.007772 13 H 3.108992 3.575988 2.834399 2.961072 3.123961 14 C 3.941580 4.704572 3.868581 3.527566 4.573191 15 H 3.653838 4.327881 3.950557 3.794555 4.770804 16 H 4.831278 5.676113 4.668565 4.128681 5.395441 11 12 13 14 15 11 C 0.000000 12 H 1.081012 0.000000 13 H 1.082599 1.805610 0.000000 14 C 1.327418 2.125794 2.123756 0.000000 15 H 2.123757 3.099653 2.514899 1.082598 0.000000 16 H 2.125795 2.524007 3.099652 1.081013 1.805608 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): 4.0771961 2.0958100 1.5628065 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 133.7589411437 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.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) = 0.716339174982E-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 0.000091471 -0.000000466 -0.000068402 2 1 -0.000004105 -0.000000177 -0.000014877 3 1 0.000008493 -0.000000075 -0.000005098 4 6 0.000246656 -0.000001064 0.000050749 5 1 0.000032812 -0.000000069 0.000013654 6 6 0.000243418 -0.000000563 0.000048171 7 1 0.000031761 -0.000000131 0.000012792 8 6 0.000093276 -0.000000252 -0.000066813 9 1 -0.000003155 0.000000181 -0.000014085 10 1 0.000008239 0.000000012 -0.000005289 11 6 -0.000320254 0.000002288 0.000021556 12 1 -0.000074791 -0.000000681 -0.000062852 13 1 0.000020576 -0.000001357 0.000065868 14 6 -0.000320206 -0.000000060 0.000021597 15 1 0.000020588 0.000001116 0.000065872 16 1 -0.000074778 0.000001299 -0.000062844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320254 RMS 0.000090014 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 = 0.0006269083 Magnitude of analytic gradient = 0.0006236358 Magnitude of difference = 0.0000093184 Angle between gradients (degrees)= 0.7995 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001178 at pt 96 Maximum DWI gradient std dev = 0.872792970 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 = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.18643 # 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 0.821442 -1.507727 0.636193 2 1 0 0.199902 -1.117230 1.430359 3 1 0 0.845974 -2.587160 0.607003 4 6 0 1.491487 -0.739394 -0.226441 5 1 0 2.102901 -1.192678 -1.012964 6 6 0 1.496004 0.728885 -0.227740 7 1 0 2.108548 1.177009 -1.016331 8 6 0 0.832592 1.502848 0.634984 9 1 0 0.210428 1.117591 1.431205 10 1 0 0.863758 2.582057 0.603869 11 6 0 -2.213169 0.671022 -0.422432 12 1 0 -2.940331 1.270830 0.108436 13 1 0 -1.476011 1.263145 -0.951511 14 6 0 -2.217029 -0.656376 -0.424031 15 1 0 -1.483323 -1.251502 -0.954537 16 1 0 -2.947669 -1.253224 0.105396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081434 0.000000 3 H 1.080107 1.804444 0.000000 4 C 1.335452 2.134464 2.127335 0.000000 5 H 2.112134 3.097890 2.479665 1.094491 0.000000 6 C 2.490751 2.799520 3.480731 1.468286 2.162707 7 H 3.405184 3.859113 4.289321 2.162704 2.369696 8 C 3.010596 2.810289 4.090126 2.490752 3.405183 9 H 2.810281 2.234846 3.848170 2.799518 3.859114 10 H 4.090130 3.848183 5.169249 3.480732 4.289317 11 C 3.882846 3.528965 4.586267 3.968899 4.738203 12 H 4.706362 4.160694 5.428514 4.877925 5.723687 13 H 3.934059 3.761406 4.758721 3.652661 4.340905 14 C 3.328840 3.081023 3.764697 3.714703 4.392750 15 H 2.812119 2.922158 3.106125 3.105136 3.587182 16 H 3.814803 3.417782 4.052496 4.481098 5.173264 6 7 8 9 10 6 C 0.000000 7 H 1.094487 0.000000 8 C 1.335450 2.112125 0.000000 9 H 2.134455 3.097874 1.081425 0.000000 10 H 2.127335 2.479659 1.080107 1.804434 0.000000 11 C 3.714729 4.391580 3.329674 3.083701 3.764682 12 H 4.481940 5.173498 3.816548 3.420596 4.054117 13 H 3.105181 3.586179 2.811418 2.922772 3.103748 14 C 3.967882 4.735264 3.883806 3.532903 4.586422 15 H 3.650554 4.336244 3.934016 3.764725 4.757477 16 H 4.877085 5.720982 4.708160 4.165586 5.429994 11 12 13 14 15 11 C 0.000000 12 H 1.081829 0.000000 13 H 1.083484 1.807700 0.000000 14 C 1.327404 2.126219 2.124124 0.000000 15 H 2.124125 3.100797 2.514659 1.083483 0.000000 16 H 2.126220 2.524066 3.100797 1.081830 1.807698 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): 4.0887350 2.0701014 1.5468014 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 133.6082789945 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000407 0.000001 -0.000052 Rot= 1.000000 0.000002 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) = 0.715734638104E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-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=8.57D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-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=1.52D-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 0.000105974 0.000022597 -0.000076761 2 1 0.000009488 -0.000003163 -0.000026897 3 1 0.000008417 0.000001429 -0.000004301 4 6 0.000214525 -0.000021062 0.000064696 5 1 0.000018253 0.000003982 0.000027365 6 6 0.000211527 0.000017307 0.000059989 7 1 0.000018560 -0.000003157 0.000024117 8 6 0.000107339 -0.000021423 -0.000073769 9 1 0.000008966 0.000002372 -0.000023742 10 1 0.000008245 -0.000001309 -0.000004760 11 6 -0.000305377 0.000274288 0.000020762 12 1 0.000260013 -0.000187593 -0.000297907 13 1 -0.000310438 -0.000180215 0.000294291 14 6 -0.000307323 -0.000272168 0.000019958 15 1 -0.000309324 0.000181181 0.000294508 16 1 0.000261156 0.000186933 -0.000297551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310438 RMS 0.000163924 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587690650 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 0.821385 -1.507727 0.636289 2 1 0 0.200329 -1.117236 1.430796 3 1 0 0.845875 -2.587162 0.607065 4 6 0 1.490967 -0.739393 -0.226659 5 1 0 2.101935 -1.192676 -1.013485 6 6 0 1.495493 0.728887 -0.227952 7 1 0 2.107617 1.177013 -1.016831 8 6 0 0.832530 1.502849 0.635077 9 1 0 0.210822 1.117595 1.431622 10 1 0 0.863667 2.582059 0.603936 11 6 0 -2.212629 0.671020 -0.422323 12 1 0 -2.940629 1.270820 0.105747 13 1 0 -1.474660 1.263126 -0.948662 14 6 0 -2.216488 -0.656378 -0.423922 15 1 0 -1.481971 -1.251498 -0.951690 16 1 0 -2.947967 -1.253206 0.102707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081405 0.000000 3 H 1.080108 1.804424 0.000000 4 C 1.335424 2.134401 2.127320 0.000000 5 H 2.112065 3.097790 2.479609 1.094460 0.000000 6 C 2.490738 2.799475 3.480724 1.468287 2.162692 7 H 3.405148 3.859042 4.289295 2.162694 2.369698 8 C 3.010598 2.810283 4.090129 2.490739 3.405144 9 H 2.810277 2.234855 3.848170 2.799477 3.859042 10 H 4.090133 3.848181 5.169253 3.480724 4.289287 11 C 3.882375 3.529061 4.585829 3.967892 4.736908 12 H 4.706862 4.162233 5.428900 4.877550 5.722669 13 H 3.932114 3.759459 4.757088 3.650522 4.339032 14 C 3.328291 3.081133 3.764164 3.713627 4.391352 15 H 2.809410 2.919658 3.103640 3.102625 3.584922 16 H 3.815430 3.419660 4.053029 4.480694 5.172142 6 7 8 9 10 6 C 0.000000 7 H 1.094460 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.134399 3.097787 1.081400 0.000000 10 H 2.127320 2.479607 1.080108 1.804419 0.000000 11 C 3.713663 4.390215 3.329118 3.083772 3.764156 12 H 4.481542 5.172404 3.817166 3.422435 4.054652 13 H 3.102683 3.583960 2.808705 2.920236 3.101277 14 C 3.966884 4.733999 3.883330 3.532967 4.585992 15 H 3.648426 4.334404 3.932070 3.762755 4.755855 16 H 4.876716 5.719987 4.708653 4.167092 5.430382 11 12 13 14 15 11 C 0.000000 12 H 1.081019 0.000000 13 H 1.082692 1.805797 0.000000 14 C 1.327404 2.125799 2.123713 0.000000 15 H 2.123715 3.099669 2.514637 1.082692 0.000000 16 H 2.125800 2.524039 3.099668 1.081020 1.805796 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): 4.0888576 2.0710657 1.5473219 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 133.6215690595 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.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) = 0.715719098521E-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 0.000097467 -0.000000459 -0.000055331 2 1 -0.000001741 -0.000000179 -0.000012469 3 1 0.000008898 -0.000000071 -0.000004090 4 6 0.000228967 -0.000000988 0.000047346 5 1 0.000029494 -0.000000068 0.000012087 6 6 0.000224847 -0.000000524 0.000043979 7 1 0.000028157 -0.000000111 0.000010975 8 6 0.000099757 -0.000000253 -0.000053404 9 1 -0.000000538 0.000000172 -0.000011460 10 1 0.000008576 0.000000010 -0.000004353 11 6 -0.000309449 0.000002317 0.000012115 12 1 -0.000065041 -0.000000770 -0.000057825 13 1 0.000012698 -0.000001294 0.000059275 14 6 -0.000309684 -0.000000204 0.000011810 15 1 0.000012661 0.000001104 0.000059217 16 1 -0.000065071 0.000001317 -0.000057871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309684 RMS 0.000085317 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 = 0.0005938877 Magnitude of analytic gradient = 0.0005910930 Magnitude of difference = 0.0000087812 Angle between gradients (degrees)= 0.8050 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001021 at pt 96 Maximum DWI gradient std dev = 0.869128382 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 = 0.26096 NET REACTION COORDINATE UP TO THIS POINT = 10.44739 # 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 0.826790 -1.507752 0.633586 2 1 0 0.199437 -1.117316 1.423226 3 1 0 0.851769 -2.587203 0.604741 4 6 0 1.503240 -0.739439 -0.224031 5 1 0 2.120670 -1.192739 -1.005847 6 6 0 1.507502 0.728853 -0.225538 7 1 0 2.125328 1.176958 -1.010022 8 6 0 0.838081 1.502836 0.632492 9 1 0 0.210850 1.117674 1.424798 10 1 0 0.869316 2.582062 0.601411 11 6 0 -2.229379 0.671070 -0.422010 12 1 0 -2.979516 1.270999 0.075559 13 1 0 -1.469443 1.262984 -0.918066 14 6 0 -2.233263 -0.656315 -0.423641 15 1 0 -1.476805 -1.251446 -0.921160 16 1 0 -2.986900 -1.253068 0.072459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081454 0.000000 3 H 1.080126 1.804446 0.000000 4 C 1.335439 2.134514 2.127325 0.000000 5 H 2.112131 3.097938 2.479644 1.094502 0.000000 6 C 2.490756 2.799607 3.480744 1.468299 2.162722 7 H 3.405190 3.859203 4.289327 2.162719 2.369705 8 C 3.010609 2.810396 4.090156 2.490756 3.405188 9 H 2.810385 2.235020 3.848297 2.799603 3.859203 10 H 4.090162 3.848314 5.169296 3.480745 4.289322 11 C 3.898938 3.535869 4.600439 3.995145 4.768393 12 H 4.745610 4.198332 5.463013 4.922064 5.766397 13 H 3.918837 3.732645 4.746674 3.650784 4.350539 14 C 3.347625 3.088926 3.781974 3.742754 4.425318 15 H 2.790963 2.885121 3.087860 3.103032 3.598950 16 H 3.863154 3.463487 4.098613 4.529137 5.220503 6 7 8 9 10 6 C 0.000000 7 H 1.094496 0.000000 8 C 1.335436 2.112121 0.000000 9 H 2.134502 3.097917 1.081442 0.000000 10 H 2.127325 2.479637 1.080126 1.804432 0.000000 11 C 3.742489 4.423252 3.348600 3.092714 3.781692 12 H 4.529671 5.219843 3.864967 3.467332 4.099868 13 H 3.102755 3.596975 2.790416 2.886782 3.085218 14 C 3.993902 4.764666 3.900064 3.540827 4.600415 15 H 3.648501 4.345159 3.919005 3.736901 4.745345 16 H 4.921023 5.762957 4.747538 4.204146 5.464286 11 12 13 14 15 11 C 0.000000 12 H 1.081756 0.000000 13 H 1.083484 1.807672 0.000000 14 C 1.327392 2.126178 2.124050 0.000000 15 H 2.124050 3.100697 2.514443 1.083483 0.000000 16 H 2.126181 2.524079 3.100699 1.081757 1.807670 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): 4.0995426 2.0444831 1.5309346 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 133.4607006838 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000408 0.000001 -0.000056 Rot= 1.000000 0.000002 0.000270 -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) = 0.715164957944E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=2.87D-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=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-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 0.000108312 0.000018718 -0.000060334 2 1 0.000009727 -0.000002621 -0.000022024 3 1 0.000008710 0.000001212 -0.000003248 4 6 0.000197355 -0.000017594 0.000057655 5 1 0.000016575 0.000003386 0.000023216 6 6 0.000193419 0.000013356 0.000051562 7 1 0.000016942 -0.000002330 0.000019105 8 6 0.000110115 -0.000016986 -0.000056670 9 1 0.000009102 0.000001682 -0.000018079 10 1 0.000008487 -0.000001054 -0.000003855 11 6 -0.000291536 0.000246934 0.000010801 12 1 0.000245937 -0.000168672 -0.000254552 13 1 -0.000293793 -0.000162073 0.000250714 14 6 -0.000294125 -0.000244942 0.000009746 15 1 -0.000292470 0.000162560 0.000250518 16 1 0.000247243 0.000168424 -0.000254556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294125 RMS 0.000149144 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 = 0.000000675 at pt 128 Maximum DWI gradient std dev = 0.573539246 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 0.826726 -1.507754 0.633663 2 1 0 0.199806 -1.117324 1.423617 3 1 0 0.851664 -2.587206 0.604782 4 6 0 1.502769 -0.739438 -0.224236 5 1 0 2.119801 -1.192736 -1.006329 6 6 0 1.507042 0.728855 -0.225736 7 1 0 2.124504 1.176961 -1.010478 8 6 0 0.838010 1.502838 0.632565 9 1 0 0.211178 1.117680 1.425163 10 1 0 0.869221 2.582066 0.601458 11 6 0 -2.228878 0.671068 -0.421895 12 1 0 -2.979792 1.270991 0.072918 13 1 0 -1.468190 1.262969 -0.915250 14 6 0 -2.232761 -0.656317 -0.423525 15 1 0 -1.475551 -1.251448 -0.918346 16 1 0 -2.987175 -1.253051 0.069818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081430 0.000000 3 H 1.080127 1.804429 0.000000 4 C 1.335415 2.134462 2.127312 0.000000 5 H 2.112074 3.097855 2.479596 1.094476 0.000000 6 C 2.490746 2.799572 3.480739 1.468299 2.162709 7 H 3.405162 3.859148 4.289306 2.162711 2.369706 8 C 3.010614 2.810394 4.090162 2.490746 3.405156 9 H 2.810387 2.235033 3.848302 2.799573 3.859148 10 H 4.090167 3.848317 5.169303 3.480738 4.289296 11 C 3.898484 3.535925 4.600017 3.994219 4.767215 12 H 4.746097 4.199795 5.463389 4.921735 5.765464 13 H 3.916973 3.730724 4.745110 3.648798 4.348846 14 C 3.347096 3.088987 3.781458 3.741765 4.424048 15 H 2.788351 2.882638 3.085466 3.100699 3.596908 16 H 3.863759 3.465262 4.099127 4.528782 5.219477 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335416 2.112073 0.000000 9 H 2.134460 3.097851 1.081424 0.000000 10 H 2.127312 2.479595 1.080127 1.804422 0.000000 11 C 3.741512 4.422024 3.348063 3.092726 3.781188 12 H 4.529325 5.218853 3.865562 3.469057 4.100387 13 H 3.100437 3.594985 2.787799 2.884253 3.082841 14 C 3.992987 4.763526 3.899604 3.540840 4.600001 15 H 3.646528 4.343508 3.917139 3.734951 4.743795 16 H 4.920700 5.762054 4.748015 4.205566 5.464664 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082771 1.805958 0.000000 14 C 1.327392 2.125801 2.123681 0.000000 15 H 2.123684 3.099684 2.514430 1.082772 0.000000 16 H 2.125801 2.524055 3.099683 1.081027 1.805956 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): 4.0996729 2.0453636 1.5314087 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 133.4729319776 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.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) = 0.715152370786E-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 0.000102023 -0.000000377 -0.000041850 2 1 0.000000451 -0.000000158 -0.000010001 3 1 0.000009222 -0.000000061 -0.000003008 4 6 0.000209486 -0.000000889 0.000043256 5 1 0.000026043 -0.000000071 0.000010411 6 6 0.000204192 -0.000000495 0.000038833 7 1 0.000024330 -0.000000091 0.000008968 8 6 0.000104935 -0.000000287 -0.000039531 9 1 0.000001990 0.000000150 -0.000008718 10 1 0.000008806 0.000000003 -0.000003368 11 6 -0.000295407 0.000002208 0.000003066 12 1 -0.000055845 -0.000000765 -0.000051698 13 1 0.000005962 -0.000001167 0.000051739 14 6 -0.000296092 -0.000000260 0.000002163 15 1 0.000005849 0.000001013 0.000051579 16 1 -0.000055947 0.000001247 -0.000051840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296092 RMS 0.000080038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005566205 Magnitude of analytic gradient = 0.0005545180 Magnitude of difference = 0.0000076911 Angle between gradients (degrees)= 0.7630 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000832 at pt 120 Maximum DWI gradient std dev = 0.854526638 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 = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 10.70834 # 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 0.832867 -1.507772 0.631471 2 1 0 0.200323 -1.117398 1.417009 3 1 0 0.858314 -2.587240 0.602989 4 6 0 1.515010 -0.739484 -0.221627 5 1 0 2.137847 -1.192804 -0.999145 6 6 0 1.518908 0.728821 -0.223439 7 1 0 2.141096 1.176911 -1.004489 8 6 0 0.844359 1.502819 0.630530 9 1 0 0.213001 1.117754 1.419613 10 1 0 0.875522 2.582063 0.599357 11 6 0 -2.246295 0.671119 -0.422025 12 1 0 -3.016709 1.271156 0.043226 13 1 0 -1.466223 1.262852 -0.885979 14 6 0 -2.250238 -0.656256 -0.423735 15 1 0 -1.473705 -1.251414 -0.889236 16 1 0 -3.024205 -1.252908 0.039977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081468 0.000000 3 H 1.080144 1.804444 0.000000 4 C 1.335425 2.134560 2.127309 0.000000 5 H 2.112128 3.097981 2.479615 1.094513 0.000000 6 C 2.490757 2.799689 3.480751 1.468311 2.162740 7 H 3.405195 3.859288 4.289330 2.162736 2.369723 8 C 3.010613 2.810493 4.090176 2.490757 3.405192 9 H 2.810478 2.235190 3.848414 2.799684 3.859287 10 H 4.090184 3.848436 5.169334 3.480753 4.289323 11 C 3.916460 3.544965 4.615860 4.022111 4.798748 12 H 4.784110 4.235771 5.496941 4.964806 5.807502 13 H 3.907022 3.707656 4.737479 3.652186 4.362611 14 C 3.368097 3.099392 3.800784 3.771587 4.458057 15 H 2.774625 2.852909 3.074001 3.104866 3.613699 16 H 3.910477 3.508869 4.143837 4.575644 5.265944 6 7 8 9 10 6 C 0.000000 7 H 1.094505 0.000000 8 C 1.335423 2.112115 0.000000 9 H 2.134545 3.097954 1.081452 0.000000 10 H 2.127310 2.479607 1.080144 1.804426 0.000000 11 C 3.770879 4.454694 3.369235 3.104715 3.800089 12 H 4.575703 5.263986 3.912345 3.514115 4.144542 13 H 3.104055 3.610288 2.774197 2.855976 3.070881 14 C 4.020574 4.793912 3.917857 3.551420 4.615604 15 H 3.649705 4.356241 3.907545 3.713316 4.736067 16 H 4.963518 5.803040 4.786290 4.242987 5.497980 11 12 13 14 15 11 C 0.000000 12 H 1.081684 0.000000 13 H 1.083473 1.807622 0.000000 14 C 1.327381 2.126134 2.123987 0.000000 15 H 2.123985 3.100598 2.514279 1.083470 0.000000 16 H 2.126139 2.524078 3.100605 1.081687 1.807619 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): 4.1093375 2.0180639 1.5147339 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 133.3022555308 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000407 0.000001 -0.000057 Rot= 1.000000 0.000003 0.000244 -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) = 0.714649628297E-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=2.87D-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=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 0.000107568 0.000014920 -0.000044935 2 1 0.000009577 -0.000002147 -0.000017600 3 1 0.000008784 0.000001010 -0.000002212 4 6 0.000179069 -0.000014154 0.000050206 5 1 0.000014936 0.000002848 0.000019267 6 6 0.000173793 0.000009320 0.000042232 7 1 0.000015310 -0.000001516 0.000014051 8 6 0.000110023 -0.000012450 -0.000040401 9 1 0.000008898 0.000001039 -0.000012648 10 1 0.000008486 -0.000000805 -0.000003018 11 6 -0.000272973 0.000220095 0.000002348 12 1 0.000228377 -0.000149841 -0.000214688 13 1 -0.000273511 -0.000144688 0.000211263 14 6 -0.000276661 -0.000218321 0.000000845 15 1 -0.000271746 0.000144368 0.000210501 16 1 0.000230070 0.000150322 -0.000215212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276661 RMS 0.000134280 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 = 0.000000516 at pt 128 Maximum DWI gradient std dev = 0.540634285 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 0.832801 -1.507775 0.631531 2 1 0 0.200637 -1.117407 1.417351 3 1 0 0.858207 -2.587244 0.603011 4 6 0 1.514593 -0.739483 -0.221815 5 1 0 2.137082 -1.192802 -0.999582 6 6 0 1.518505 0.728822 -0.223618 7 1 0 2.140389 1.176914 -1.004891 8 6 0 0.844284 1.502823 0.630584 9 1 0 0.213262 1.117762 1.419922 10 1 0 0.875429 2.582068 0.599387 11 6 0 -2.245842 0.671117 -0.421908 12 1 0 -3.016952 1.271151 0.040680 13 1 0 -1.465097 1.262839 -0.883251 14 6 0 -2.249784 -0.656257 -0.423618 15 1 0 -1.472578 -1.251420 -0.886510 16 1 0 -3.024446 -1.252892 0.037430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081449 0.000000 3 H 1.080145 1.804431 0.000000 4 C 1.335407 2.134519 2.127299 0.000000 5 H 2.112081 3.097913 2.479576 1.094492 0.000000 6 C 2.490751 2.799664 3.480748 1.468312 2.162729 7 H 3.405175 3.859249 4.289315 2.162731 2.369724 8 C 3.010620 2.810495 4.090184 2.490750 3.405167 9 H 2.810486 2.235206 3.848424 2.799664 3.859246 10 H 4.090191 3.848444 5.169342 3.480748 4.289302 11 C 3.916038 3.544990 4.615463 4.021281 4.797700 12 H 4.784573 4.237135 5.497299 4.964519 5.806658 13 H 3.905278 3.705807 4.736017 3.650389 4.361123 14 C 3.367603 3.099418 3.800301 3.770701 4.456928 15 H 2.772172 2.850506 3.071752 3.102755 3.611907 16 H 3.911046 3.510513 4.144319 4.575333 5.265015 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335408 2.112081 0.000000 9 H 2.134515 3.097908 1.081440 0.000000 10 H 2.127300 2.479575 1.080145 1.804420 0.000000 11 C 3.770009 4.453619 3.368732 3.104678 3.799620 12 H 4.575407 5.263104 3.912902 3.515696 4.145031 13 H 3.101963 3.608561 2.771737 2.853514 3.068655 14 C 4.019758 4.792913 3.917426 3.551391 4.615219 15 H 3.647926 4.354808 3.905800 3.711429 4.734623 16 H 4.963240 5.802234 4.786739 4.244295 5.498339 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082836 1.806093 0.000000 14 C 1.327381 2.125800 2.123658 0.000000 15 H 2.123662 3.099699 2.514272 1.082837 0.000000 16 H 2.125800 2.524057 3.099697 1.081036 1.806090 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): 4.1094713 2.0188461 1.5151540 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 133.3132789000 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.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) = 0.714639552264E-01 A.U. after 9 cycles NFock= 8 Conv=0.64D-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 0.000103390 -0.000000244 -0.000029639 2 1 0.000002156 -0.000000128 -0.000007773 3 1 0.000009332 -0.000000045 -0.000001980 4 6 0.000188770 -0.000000784 0.000038765 5 1 0.000022687 -0.000000073 0.000008812 6 6 0.000181850 -0.000000459 0.000032869 7 1 0.000020448 -0.000000074 0.000006910 8 6 0.000107195 -0.000000301 -0.000026792 9 1 0.000004166 0.000000128 -0.000006106 10 1 0.000008789 -0.000000001 -0.000002480 11 6 -0.000276868 0.000001988 -0.000004096 12 1 -0.000047649 -0.000000702 -0.000045563 13 1 0.000001007 -0.000001028 0.000044571 14 6 -0.000278202 -0.000000291 -0.000005907 15 1 0.000000786 0.000000881 0.000044258 16 1 -0.000047858 0.000001132 -0.000045852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278202 RMS 0.000074052 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 = 0.0005145149 Magnitude of analytic gradient = 0.0005130441 Magnitude of difference = 0.0000065076 Angle between gradients (degrees)= 0.7069 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000690 at pt 128 Maximum DWI gradient std dev = 0.847422047 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 = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.96932 # 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 0.839596 -1.507783 0.629846 2 1 0 0.202396 -1.117467 1.411653 3 1 0 0.865584 -2.587268 0.601794 4 6 0 1.526738 -0.739529 -0.219240 5 1 0 2.154449 -1.192875 -0.992828 6 6 0 1.530100 0.728789 -0.221511 7 1 0 2.155617 1.176867 -0.999917 8 6 0 0.851386 1.502801 0.629119 9 1 0 0.216946 1.117834 1.415778 10 1 0 0.882294 2.582063 0.597692 11 6 0 -2.263762 0.671164 -0.422430 12 1 0 -3.052119 1.271309 0.011434 13 1 0 -1.465800 1.262730 -0.855105 14 6 0 -2.267821 -0.656201 -0.424301 15 1 0 -1.473517 -1.251411 -0.858687 16 1 0 -3.059838 -1.252744 0.007879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081477 0.000000 3 H 1.080161 1.804440 0.000000 4 C 1.335413 2.134603 2.127289 0.000000 5 H 2.112127 3.098020 2.479581 1.094524 0.000000 6 C 2.490755 2.799765 3.480753 1.468323 2.162761 7 H 3.405200 3.859366 4.289332 2.162757 2.369752 8 C 3.010608 2.810578 4.090184 2.490754 3.405195 9 H 2.810561 2.235352 3.848517 2.799757 3.859363 10 H 4.090196 3.848547 5.169359 3.480755 4.289323 11 C 3.935216 3.555980 4.632409 4.049596 4.829139 12 H 4.821953 4.273024 5.530419 5.006258 5.847144 13 H 3.898163 3.685974 4.730791 3.656317 4.376662 14 C 3.390053 3.112148 3.821010 3.801010 4.490848 15 H 2.762598 2.825079 3.064133 3.110056 3.630917 16 H 3.956952 3.554019 4.188391 4.620785 5.309782 6 7 8 9 10 6 C 0.000000 7 H 1.094514 0.000000 8 C 1.335409 2.112110 0.000000 9 H 2.134584 3.097986 1.081456 0.000000 10 H 2.127292 2.479573 1.080162 1.804417 0.000000 11 C 3.799615 4.485547 3.391389 3.119685 3.819667 12 H 4.620100 5.305871 3.958848 3.561253 4.188244 13 H 3.108368 3.625328 2.762228 2.830113 3.060197 14 C 4.047657 4.822683 3.937059 3.564710 4.631852 15 H 3.653614 4.368877 3.899285 3.693803 4.729314 16 H 5.004660 5.841201 4.824587 4.282421 5.531187 11 12 13 14 15 11 C 0.000000 12 H 1.081628 0.000000 13 H 1.083466 1.807587 0.000000 14 C 1.327372 2.126096 2.123941 0.000000 15 H 2.123935 3.100518 2.514155 1.083460 0.000000 16 H 2.126105 2.524067 3.100533 1.081634 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): 4.1180771 1.9911301 1.4983487 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 133.1347220046 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000401 0.000001 -0.000055 Rot= 1.000000 0.000003 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) = 0.714187606471E-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=1.35D-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=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.44D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.06D-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=1.48D-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 0.000103423 0.000011667 -0.000031899 2 1 0.000009145 -0.000001806 -0.000014058 3 1 0.000008607 0.000000853 -0.000001253 4 6 0.000160221 -0.000011165 0.000043127 5 1 0.000013273 0.000002469 0.000015995 6 6 0.000152942 0.000005542 0.000032457 7 1 0.000013553 -0.000000788 0.000009272 8 6 0.000106929 -0.000008173 -0.000026105 9 1 0.000008504 0.000000495 -0.000007748 10 1 0.000008194 -0.000000591 -0.000002336 11 6 -0.000249838 0.000198357 -0.000003666 12 1 0.000213736 -0.000134305 -0.000182122 13 1 -0.000256065 -0.000131108 0.000179571 14 6 -0.000255316 -0.000196919 -0.000005899 15 1 -0.000253488 0.000129531 0.000178037 16 1 0.000216180 0.000135942 -0.000183372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256065 RMS 0.000121336 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 = 0.000000431 at pt 36 Maximum DWI gradient std dev = 0.579430258 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 0.839530 -1.507787 0.629895 2 1 0 0.202674 -1.117477 1.411962 3 1 0 0.865476 -2.587272 0.601802 4 6 0 1.526364 -0.739527 -0.219414 5 1 0 2.153762 -1.192872 -0.993232 6 6 0 1.529745 0.728790 -0.221673 7 1 0 2.155009 1.176868 -1.000271 8 6 0 0.851307 1.502806 0.629160 9 1 0 0.217149 1.117844 1.416040 10 1 0 0.882204 2.582068 0.597712 11 6 0 -2.263350 0.671162 -0.422316 12 1 0 -3.052317 1.271308 0.008981 13 1 0 -1.464800 1.262717 -0.852469 14 6 0 -2.267409 -0.656203 -0.424186 15 1 0 -1.472515 -1.251421 -0.856055 16 1 0 -3.060033 -1.252726 0.005426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081461 0.000000 3 H 1.080162 1.804429 0.000000 4 C 1.335399 2.134570 2.127282 0.000000 5 H 2.112089 3.097966 2.479550 1.094507 0.000000 6 C 2.490752 2.799747 3.480752 1.468324 2.162750 7 H 3.405187 3.859340 4.289322 2.162754 2.369751 8 C 3.010616 2.810585 4.090194 2.490750 3.405176 9 H 2.810573 2.235371 3.848531 2.799747 3.859335 10 H 4.090205 3.848558 5.169369 3.480752 4.289305 11 C 3.934823 3.555992 4.632037 4.048845 4.828194 12 H 4.822383 4.274297 5.530749 5.005991 5.846356 13 H 3.896541 3.684215 4.729430 3.654696 4.375354 14 C 3.389594 3.112157 3.820555 3.800208 4.489831 15 H 2.760312 2.822782 3.062033 3.108153 3.629343 16 H 3.957475 3.555544 4.188830 4.620494 5.308914 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335400 2.112089 0.000000 9 H 2.134566 3.097958 1.081449 0.000000 10 H 2.127284 2.479550 1.080162 1.804414 0.000000 11 C 3.798835 4.484604 3.390918 3.119608 3.819232 12 H 4.619829 5.305069 3.959355 3.562692 4.188694 13 H 3.106490 3.623843 2.759931 2.827733 3.058128 14 C 4.046924 4.821805 3.936654 3.564646 4.631494 15 H 3.652019 4.367644 3.897663 3.691991 4.727978 16 H 5.004403 5.840464 4.824996 4.283615 5.531518 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082890 1.806206 0.000000 14 C 1.327373 2.125797 2.123643 0.000000 15 H 2.123647 3.099714 2.514152 1.082890 0.000000 16 H 2.125797 2.524049 3.099711 1.081046 1.806202 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): 4.1182072 1.9918283 1.4987237 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 133.1446992959 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.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) = 0.714179303454E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-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 0.000101078 -0.000000076 -0.000019548 2 1 0.000003227 -0.000000094 -0.000005958 3 1 0.000009202 -0.000000026 -0.000001065 4 6 0.000167701 -0.000000675 0.000034311 5 1 0.000019617 -0.000000073 0.000007441 6 6 0.000158409 -0.000000414 0.000026256 7 1 0.000016600 -0.000000063 0.000004863 8 6 0.000106263 -0.000000239 -0.000015907 9 1 0.000005940 0.000000117 -0.000003721 10 1 0.000008481 0.000000001 -0.000001768 11 6 -0.000254087 0.000001709 -0.000008787 12 1 -0.000040469 -0.000000633 -0.000040059 13 1 -0.000002206 -0.000000931 0.000038483 14 6 -0.000256349 -0.000000385 -0.000011927 15 1 -0.000002579 0.000000751 0.000037948 16 1 -0.000040827 0.000001032 -0.000040562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256349 RMS 0.000067424 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 = 0.0004681662 Magnitude of analytic gradient = 0.0004671306 Magnitude of difference = 0.0000055944 Angle between gradients (degrees)= 0.6736 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000537 at pt 128 Maximum DWI gradient std dev = 0.859742427 at pt 119 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 = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 11.23037 # 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 0.846850 -1.507782 0.628674 2 1 0 0.205352 -1.117514 1.406990 3 1 0 0.873545 -2.587280 0.601202 4 6 0 1.538387 -0.739571 -0.216859 5 1 0 2.170610 -1.192953 -0.986759 6 6 0 1.540920 0.728759 -0.219849 7 1 0 2.168558 1.176819 -0.996569 8 6 0 0.859110 1.502789 0.628265 9 1 0 0.222807 1.117927 1.413467 10 1 0 0.889499 2.582068 0.596348 11 6 0 -2.281581 0.671199 -0.423144 12 1 0 -3.085958 1.271468 -0.020036 13 1 0 -1.467531 1.262590 -0.825002 14 6 0 -2.285857 -0.656158 -0.425317 15 1 0 -1.475675 -1.251454 -0.829189 16 1 0 -3.094087 -1.252567 -0.024163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081482 0.000000 3 H 1.080178 1.804436 0.000000 4 C 1.335402 2.134645 2.127267 0.000000 5 H 2.112128 3.098058 2.479545 1.094535 0.000000 6 C 2.490751 2.799834 3.480751 1.468335 2.162784 7 H 3.405203 3.859435 4.289332 2.162779 2.369793 8 C 3.010595 2.810658 4.090184 2.490749 3.405196 9 H 2.810637 2.235519 3.848610 2.799824 3.859429 10 H 4.090200 3.848650 5.169375 3.480754 4.289319 11 C 3.954916 3.568434 4.649924 4.077375 4.859499 12 H 4.859221 4.310030 5.563590 5.046542 5.885527 13 H 3.891593 3.666772 4.726118 3.662517 4.392258 14 C 3.413211 3.126710 3.842498 3.830830 4.523656 15 H 2.754123 2.800766 3.057660 3.117939 3.650157 16 H 4.002789 3.598991 4.232570 4.664774 5.352306 6 7 8 9 10 6 C 0.000000 7 H 1.094523 0.000000 8 C 1.335397 2.112107 0.000000 9 H 2.134619 3.098014 1.081454 0.000000 10 H 2.127271 2.479537 1.080179 1.804403 0.000000 11 C 3.828336 4.515330 3.414812 3.137621 3.840121 12 H 4.662881 5.345327 4.004668 3.609214 4.231058 13 H 3.114797 3.641145 2.753713 2.808720 3.052350 14 C 4.074854 4.850561 3.957512 3.580768 4.648955 15 H 3.659561 4.382347 3.893745 3.678086 4.724626 16 H 5.044526 5.877323 4.862655 4.322940 5.564029 11 12 13 14 15 11 C 0.000000 12 H 1.081592 0.000000 13 H 1.083471 1.807583 0.000000 14 C 1.327366 2.126066 2.123912 0.000000 15 H 2.123900 3.100464 2.514061 1.083459 0.000000 16 H 2.126083 2.524052 3.100492 1.081603 1.807575 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): 4.1257805 1.9640072 1.4819432 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 132.9605792666 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.chk" B after Tr= -0.000393 0.000001 -0.000052 Rot= 1.000000 0.000005 0.000199 -0.000002 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) = 0.713776905038E-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=1.38D-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=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-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 0.000096245 0.000009233 -0.000021676 2 1 0.000008562 -0.000001659 -0.000011686 3 1 0.000008220 0.000000796 -0.000000347 4 6 0.000141625 -0.000008833 0.000037107 5 1 0.000011560 0.000002350 0.000013754 6 6 0.000131152 0.000002139 0.000022340 7 1 0.000011512 -0.000000218 0.000004883 8 6 0.000101526 -0.000004300 -0.000013925 9 1 0.000008180 0.000000101 -0.000003457 10 1 0.000007613 -0.000000458 -0.000001839 11 6 -0.000223049 0.000183377 -0.000007175 12 1 0.000205159 -0.000123138 -0.000157167 13 1 -0.000244923 -0.000122549 0.000155934 14 6 -0.000231503 -0.000182433 -0.000010553 15 1 -0.000240864 0.000118928 0.000153278 16 1 0.000208985 0.000126664 -0.000159471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244923 RMS 0.000111145 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.574888314 at pt 161 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 0.846785 -1.507787 0.628718 2 1 0 0.205616 -1.117526 1.407288 3 1 0 0.873433 -2.587285 0.601200 4 6 0 1.538034 -0.739570 -0.217028 5 1 0 2.169958 -1.192949 -0.987154 6 6 0 1.540597 0.728760 -0.219998 7 1 0 2.168024 1.176819 -0.996885 8 6 0 0.859025 1.502794 0.628297 9 1 0 0.222960 1.117938 1.413691 10 1 0 0.889412 2.582074 0.596365 11 6 0 -2.281192 0.671197 -0.423031 12 1 0 -3.086105 1.271473 -0.022448 13 1 0 -1.466625 1.262575 -0.822407 14 6 0 -2.285465 -0.656159 -0.425203 15 1 0 -1.474766 -1.251470 -0.826597 16 1 0 -3.094231 -1.252547 -0.026575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081468 0.000000 3 H 1.080178 1.804425 0.000000 4 C 1.335391 2.134618 2.127262 0.000000 5 H 2.112097 3.098013 2.479520 1.094520 0.000000 6 C 2.490750 2.799823 3.480751 1.468335 2.162773 7 H 3.405196 3.859419 4.289327 2.162778 2.369789 8 C 3.010606 2.810667 4.090195 2.490747 3.405181 9 H 2.810653 2.235541 3.848628 2.799822 3.859412 10 H 4.090210 3.848664 5.169386 3.480752 4.289303 11 C 3.954540 3.568447 4.649561 4.076664 4.858601 12 H 4.859621 4.311251 5.563892 5.046267 5.884745 13 H 3.890055 3.665079 4.724822 3.661016 4.391067 14 C 3.412772 3.126719 3.842055 3.830071 4.522690 15 H 2.751952 2.798547 3.055658 3.116180 3.648728 16 H 4.003269 3.600442 4.232964 4.664471 5.351443 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335392 2.112097 0.000000 9 H 2.134612 3.098002 1.081452 0.000000 10 H 2.127266 2.479522 1.080179 1.804404 0.000000 11 C 3.827610 4.514474 3.414353 3.137499 3.839706 12 H 4.662610 5.344563 4.005125 3.610537 4.231470 13 H 3.113075 3.639845 2.751526 2.806377 3.050393 14 C 4.074170 4.849763 3.957116 3.580664 4.648613 15 H 3.658098 4.381267 3.892206 3.676310 4.723369 16 H 5.044265 5.876618 4.863023 4.324040 5.564331 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806303 0.000000 14 C 1.327366 2.125794 2.123631 0.000000 15 H 2.123638 3.099727 2.514061 1.082933 0.000000 16 H 2.125795 2.524036 3.099723 1.081057 1.806295 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): 4.1259022 1.9646544 1.4822923 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 132.9698828819 Hartrees. Integral buffers will 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\yrt13\Desktop\Y3 TS\IRC_cyclohexene.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) = 0.713769679875E-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 0.000095431 0.000000133 -0.000011738 2 1 0.000003624 -0.000000055 -0.000004642 3 1 0.000008893 -0.000000005 -0.000000253 4 6 0.000147270 -0.000000560 0.000030427 5 1 0.000016989 -0.000000071 0.000006419 6 6 0.000134275 -0.000000354 0.000019017 7 1 0.000012760 -0.000000063 0.000002787 8 6 0.000102862 -0.000000060 -0.000006796 9 1 0.000007446 0.000000127 -0.000001510 10 1 0.000007900 0.000000013 -0.000001264 11 6 -0.000228157 0.000001399 -0.000011097 12 1 -0.000034082 -0.000000597 -0.000035318 13 1 -0.000004073 -0.000000922 0.000033596 14 6 -0.000231802 -0.000000628 -0.000016215 15 1 -0.000004675 0.000000651 0.000032728 16 1 -0.000034662 0.000000992 -0.000036141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231802 RMS 0.000060372 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 = 0.0004190580 Magnitude of analytic gradient = 0.0004182672 Magnitude of difference = 0.0000051286 Angle between gradients (degrees)= 0.6935 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.866095561 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 = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.49147 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001474 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 -11.49147 2 -0.04144 -11.23037 3 -0.04140 -10.96932 4 -0.04135 -10.70834 5 -0.04129 -10.44739 6 -0.04123 -10.18643 7 -0.04116 -9.92541 8 -0.04109 -9.66430 9 -0.04101 -9.40314 10 -0.04094 -9.14196 11 -0.04086 -8.88081 12 -0.04078 -8.61970 13 -0.04069 -8.35863 14 -0.04060 -8.09758 15 -0.04049 -7.83650 16 -0.04037 -7.57539 17 -0.04024 -7.31423 18 -0.04008 -7.05305 19 -0.03989 -6.79184 20 -0.03967 -6.53061 21 -0.03941 -6.26937 22 -0.03910 -6.00813 23 -0.03874 -5.74689 24 -0.03832 -5.48564 25 -0.03782 -5.22439 26 -0.03724 -4.96315 27 -0.03656 -4.70191 28 -0.03578 -4.44066 29 -0.03486 -4.17941 30 -0.03381 -3.91816 31 -0.03260 -3.65691 32 -0.03121 -3.39565 33 -0.02964 -3.13439 34 -0.02787 -2.87313 35 -0.02588 -2.61186 36 -0.02367 -2.35061 37 -0.02123 -2.08935 38 -0.01856 -1.82811 39 -0.01568 -1.56687 40 -0.01262 -1.30566 41 -0.00944 -1.04448 42 -0.00626 -0.78332 43 -0.00331 -0.52220 44 -0.00098 -0.26108 45 0.00000 0.00000 46 -0.00132 0.26123 47 -0.00559 0.52244 48 -0.01252 0.78367 49 -0.02129 1.04488 50 -0.03117 1.30609 51 -0.04162 1.56731 52 -0.05224 1.82853 53 -0.06277 2.08976 54 -0.07292 2.35099 55 -0.08245 2.61223 56 -0.09111 2.87347 57 -0.09859 3.13470 58 -0.10461 3.39587 59 -0.10886 3.65676 60 -0.11120 3.91461 61 -0.11226 4.16495 62 -0.11300 4.42553 63 -0.11358 4.68676 64 -0.11401 4.94802 65 -0.11432 5.20930 66 -0.11452 5.47058 67 -0.11462 5.73189 -------------------------------------------------------------------------- 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 0.846785 -1.507787 0.628718 2 1 0 0.205616 -1.117526 1.407288 3 1 0 0.873433 -2.587285 0.601200 4 6 0 1.538034 -0.739570 -0.217028 5 1 0 2.169958 -1.192949 -0.987154 6 6 0 1.540597 0.728760 -0.219998 7 1 0 2.168024 1.176819 -0.996885 8 6 0 0.859025 1.502794 0.628297 9 1 0 0.222960 1.117938 1.413691 10 1 0 0.889412 2.582074 0.596365 11 6 0 -2.281192 0.671197 -0.423031 12 1 0 -3.086105 1.271473 -0.022448 13 1 0 -1.466625 1.262575 -0.822407 14 6 0 -2.285465 -0.656159 -0.425203 15 1 0 -1.474766 -1.251470 -0.826597 16 1 0 -3.094231 -1.252547 -0.026575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081468 0.000000 3 H 1.080178 1.804425 0.000000 4 C 1.335391 2.134618 2.127262 0.000000 5 H 2.112097 3.098013 2.479520 1.094520 0.000000 6 C 2.490750 2.799823 3.480751 1.468335 2.162773 7 H 3.405196 3.859419 4.289327 2.162778 2.369789 8 C 3.010606 2.810667 4.090195 2.490747 3.405181 9 H 2.810653 2.235541 3.848628 2.799822 3.859412 10 H 4.090210 3.848664 5.169386 3.480752 4.289303 11 C 3.954540 3.568447 4.649561 4.076664 4.858601 12 H 4.859621 4.311251 5.563892 5.046267 5.884745 13 H 3.890055 3.665079 4.724822 3.661016 4.391067 14 C 3.412772 3.126719 3.842055 3.830071 4.522690 15 H 2.751952 2.798547 3.055658 3.116180 3.648728 16 H 4.003269 3.600442 4.232964 4.664471 5.351443 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335392 2.112097 0.000000 9 H 2.134612 3.098002 1.081452 0.000000 10 H 2.127266 2.479522 1.080179 1.804404 0.000000 11 C 3.827610 4.514474 3.414353 3.137499 3.839706 12 H 4.662610 5.344563 4.005125 3.610537 4.231470 13 H 3.113075 3.639845 2.751526 2.806377 3.050393 14 C 4.074170 4.849763 3.957116 3.580664 4.648613 15 H 3.658098 4.381267 3.892206 3.676310 4.723369 16 H 5.044265 5.876618 4.863023 4.324040 5.564331 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806303 0.000000 14 C 1.327366 2.125794 2.123631 0.000000 15 H 2.123638 3.099727 2.514061 1.082933 0.000000 16 H 2.125795 2.524036 3.099723 1.081057 1.806295 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): 4.1259022 1.9646544 1.4822923 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 Alpha occ. eigenvalues -- -0.67606 -0.62068 -0.58440 -0.55037 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38749 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16150 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21365 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324443 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845127 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852577 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114567 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114531 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862935 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324438 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845178 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852579 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288548 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859956 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 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 0.851820 0.000000 0.000000 0.000000 14 C 0.000000 4.288607 0.000000 0.000000 15 H 0.000000 0.000000 0.851810 0.000000 16 H 0.000000 0.000000 0.000000 0.859951 Mulliken charges: 1 1 C -0.324443 2 H 0.154873 3 H 0.147423 4 C -0.114567 5 H 0.137068 6 C -0.114531 7 H 0.137065 8 C -0.324438 9 H 0.154822 10 H 0.147421 11 C -0.288548 12 H 0.140044 13 H 0.148180 14 C -0.288607 15 H 0.148190 16 H 0.140049 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022147 4 C 0.022501 6 C 0.022534 8 C -0.022195 11 C -0.000324 14 C -0.000368 APT charges: 1 1 C -0.324443 2 H 0.154873 3 H 0.147423 4 C -0.114567 5 H 0.137068 6 C -0.114531 7 H 0.137065 8 C -0.324438 9 H 0.154822 10 H 0.147421 11 C -0.288548 12 H 0.140044 13 H 0.148180 14 C -0.288607 15 H 0.148190 16 H 0.140049 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022147 4 C 0.022501 6 C 0.022534 8 C -0.022195 11 C -0.000324 14 C -0.000368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0867 Y= -0.0003 Z= -0.0384 Tot= 0.0949 N-N= 1.329698828819D+02 E-N=-2.239878532311D+02 KE=-2.079575193390D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.004 0.110 52.733 -15.584 0.085 24.011 This type of calculation cannot be archived. THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 4 minutes 52.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 16 15:37:55 2017.