Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 19856. 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 26-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=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 1.25823 0.70907 -0.28491 C 1.26238 -0.70207 -0.28512 H 1.8429 1.2282 -1.04388 H 1.85005 -1.21748 -1.04433 C 0.37534 1.41102 0.50981 H 0.25866 2.48115 0.40117 H 0.06097 1.04003 1.48039 C 0.38389 -1.40947 0.50949 H 0.27299 -2.48011 0.40018 H 0.06715 -1.04063 1.48007 C -1.45476 -0.69463 -0.25386 H -1.28995 -1.24673 -1.17124 H -1.98041 -1.25196 0.51131 C -1.45819 0.6871 -0.25411 H -1.98753 1.24196 0.51037 H -1.29621 1.23953 -1.17185 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258233 0.709066 -0.284905 2 6 0 1.262382 -0.702068 -0.285122 3 1 0 1.842896 1.228196 -1.043876 4 1 0 1.850048 -1.217484 -1.044326 5 6 0 0.375343 1.411016 0.509814 6 1 0 0.258659 2.481145 0.401170 7 1 0 0.060974 1.040032 1.480390 8 6 0 0.383891 -1.409467 0.509488 9 1 0 0.272991 -2.480112 0.400175 10 1 0 0.067153 -1.040632 1.480070 11 6 0 -1.454764 -0.694634 -0.253863 12 1 0 -1.289946 -1.246729 -1.171240 13 1 0 -1.980407 -1.251962 0.511309 14 6 0 -1.458190 0.687096 -0.254112 15 1 0 -1.987530 1.241962 0.510365 16 1 0 -1.296206 1.239526 -1.171845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411140 0.000000 3 H 1.089662 2.153746 0.000000 4 H 2.153732 1.089677 2.445690 0.000000 5 C 1.379785 2.425672 2.145015 3.391035 0.000000 6 H 2.147117 3.407536 2.483515 4.278064 1.081940 7 H 2.158526 2.755962 3.095573 3.830321 1.085576 8 C 2.425637 1.379697 3.391003 2.144950 2.820496 9 H 3.407476 2.147083 4.278017 2.483530 3.894018 10 H 2.755948 2.158495 3.830293 3.095572 2.654610 11 C 3.054782 2.717336 3.898199 3.438021 2.892448 12 H 3.332257 2.756128 3.994518 3.142694 3.558474 13 H 3.868899 3.384134 4.815333 4.134438 3.555420 14 C 2.716686 3.054873 3.437104 3.898243 2.114116 15 H 3.383993 3.869623 4.133766 4.815905 2.368913 16 H 2.755578 3.332032 3.141730 3.994005 2.377280 6 7 8 9 10 6 H 0.000000 7 H 1.811243 0.000000 8 C 3.894134 2.654613 0.000000 9 H 4.961278 3.688256 1.081910 0.000000 10 H 3.688308 2.080673 1.085537 1.811255 0.000000 11 C 3.667487 2.883429 2.115264 2.569209 2.332910 12 H 4.332170 3.753052 2.377617 2.536405 2.985572 13 H 4.354496 3.218632 2.369539 2.568756 2.275008 14 C 2.568186 2.332578 2.893428 3.668281 2.884285 15 H 2.567657 2.275542 3.557206 4.356137 3.220603 16 H 2.536454 2.985982 3.559041 4.332359 3.753734 11 12 13 14 15 11 C 0.000000 12 H 1.083307 0.000000 13 H 1.082776 1.818718 0.000000 14 C 1.381734 2.146884 2.149076 0.000000 15 H 2.149020 3.083505 2.493934 1.082821 0.000000 16 H 2.146813 2.486263 3.083610 1.083352 1.818726 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): 4.3993083 3.8660796 2.4555710 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 144.0467477441 Hartrees. Integral buffers will 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) = 0.112860218762 A.U. after 16 cycles NFock= 15 Conv=0.24D-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=5.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-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=5.07D-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=3.67D-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 -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153996 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862493 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862504 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268335 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865352 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850799 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268549 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865330 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850784 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280387 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.862559 0.000000 0.000000 0.000000 14 C 0.000000 4.280266 0.000000 0.000000 15 H 0.000000 0.000000 0.862547 0.000000 16 H 0.000000 0.000000 0.000000 0.856156 Mulliken charges: 1 1 C -0.153996 2 C -0.153799 3 H 0.137507 4 H 0.137496 5 C -0.268335 6 H 0.134648 7 H 0.149201 8 C -0.268549 9 H 0.134670 10 H 0.149216 11 C -0.280387 12 H 0.143857 13 H 0.137441 14 C -0.280266 15 H 0.137453 16 H 0.143844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016488 2 C -0.016304 5 C 0.015514 8 C 0.015337 11 C 0.000911 14 C 0.001030 APT charges: 1 1 C -0.153996 2 C -0.153799 3 H 0.137507 4 H 0.137496 5 C -0.268335 6 H 0.134648 7 H 0.149201 8 C -0.268549 9 H 0.134670 10 H 0.149216 11 C -0.280387 12 H 0.143857 13 H 0.137441 14 C -0.280266 15 H 0.137453 16 H 0.143844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016488 2 C -0.016304 5 C 0.015514 8 C 0.015337 11 C 0.000911 14 C 0.001030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5322 Y= -0.0007 Z= 0.1475 Tot= 0.5523 N-N= 1.440467477441D+02 E-N=-2.461434213846D+02 KE=-2.102709429050D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.484 -0.014 60.146 -7.641 -0.026 24.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003337 -0.000037808 -0.000012056 2 6 0.000013968 0.000053293 -0.000034121 3 1 0.000004396 0.000000052 0.000003143 4 1 0.000002908 0.000000949 0.000001757 5 6 -0.000001429 0.000015980 0.000012705 6 1 0.000001634 -0.000000930 0.000000173 7 1 0.000003261 -0.000001001 -0.000000632 8 6 -0.000045797 -0.000019363 0.000011994 9 1 0.000006956 -0.000004983 0.000007685 10 1 0.000000902 0.000001015 0.000004961 11 6 0.000014966 -0.000034872 0.000004552 12 1 0.000014897 -0.000001853 -0.000001750 13 1 -0.000007645 0.000001081 0.000002543 14 6 -0.000024335 0.000028179 -0.000009328 15 1 0.000010319 -0.000000624 0.000006582 16 1 0.000008335 0.000000886 0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053293 RMS 0.000016130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233287 0.703153 -0.282903 2 6 0 1.237402 -0.696292 -0.283116 3 1 0 1.821536 1.230789 -1.032937 4 1 0 1.828705 -1.220194 -1.033389 5 6 0 0.331471 1.406032 0.509531 6 1 0 0.226895 2.477876 0.401978 7 1 0 0.047689 1.043900 1.493633 8 6 0 0.340012 -1.404727 0.509219 9 1 0 0.241185 -2.477011 0.400972 10 1 0 0.053890 -1.044568 1.493318 11 6 0 -1.465173 -0.701963 -0.243127 12 1 0 -1.326591 -1.244164 -1.171242 13 1 0 -2.017241 -1.249397 0.511214 14 6 0 -1.468621 0.694370 -0.243362 15 1 0 -2.024376 1.239180 0.510248 16 1 0 -1.332814 1.236762 -1.171835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399451 0.000000 3 H 1.089489 2.148741 0.000000 4 H 2.148724 1.089505 2.450994 0.000000 5 C 1.391137 2.422553 2.151792 3.394020 0.000000 6 H 2.152098 3.400856 2.481347 4.278060 1.082291 7 H 2.162830 2.756905 3.092736 3.831968 1.086338 8 C 2.422511 1.391037 3.393980 2.151720 2.810771 9 H 3.400793 2.152065 4.278012 2.481370 3.885609 10 H 2.756895 2.162803 3.831943 3.092743 2.655245 11 C 3.042634 2.702877 3.893814 3.426763 2.870203 12 H 3.336790 2.768211 4.006897 3.158397 3.549324 13 H 3.874146 3.395524 4.824099 4.144629 3.545102 14 C 2.702211 3.042709 3.425829 3.893848 2.076930 15 H 3.395407 3.874878 4.143975 4.824684 2.361749 16 H 2.767637 3.336544 3.157412 4.006370 2.371811 6 7 8 9 10 6 H 0.000000 7 H 1.811108 0.000000 8 C 3.885730 2.655240 0.000000 9 H 4.954907 3.691634 1.082255 0.000000 10 H 3.691688 2.088477 1.086293 1.811130 0.000000 11 C 3.659321 2.890177 2.078122 2.545057 2.332418 12 H 4.329194 3.771663 2.372191 2.539624 3.007565 13 H 4.352085 3.238564 2.362366 2.572873 2.301319 14 C 2.544038 2.332063 2.871190 3.660089 2.891020 15 H 2.571831 2.301877 3.546911 4.353709 3.240544 16 H 2.539674 3.007940 3.549894 4.329353 3.772327 11 12 13 14 15 11 C 0.000000 12 H 1.083782 0.000000 13 H 1.083279 1.818703 0.000000 14 C 1.396337 2.153845 2.156061 0.000000 15 H 2.155996 3.079174 2.488588 1.083333 0.000000 16 H 2.153758 2.480934 3.079299 1.083834 1.818699 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): 4.4151145 3.9045365 2.4735876 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 144.1642056220 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.050565 -0.000139 0.008192 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) = 0.111548370956 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.57D-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=2.28D-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 0.002148719 -0.005727374 -0.002623553 2 6 0.002133107 0.005756077 -0.002642576 3 1 0.000445731 0.000182642 0.000571622 4 1 0.000445519 -0.000179179 0.000570190 5 6 -0.015814386 -0.003698843 -0.003209674 6 1 -0.000253467 -0.000205735 -0.000172760 7 1 0.001151269 0.000426377 0.000477171 8 6 -0.015864863 0.003606100 -0.003199190 9 1 -0.000251127 0.000198728 -0.000166133 10 1 0.001151658 -0.000419660 0.000483542 11 6 0.014032803 -0.008154661 0.005657795 12 1 -0.000844900 0.000317045 -0.000224841 13 1 -0.000806618 0.000322067 -0.000479349 14 6 0.013962442 0.008226064 0.005655547 15 1 -0.000788261 -0.000327375 -0.000477393 16 1 -0.000847624 -0.000322274 -0.000220399 ------------------------------------------------------------------- Cartesian Forces: Max 0.015864863 RMS 0.005075554 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 = 0.000020176 at pt 45 Maximum DWI gradient std dev = 0.028206651 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235578 0.696976 -0.285716 2 6 0 1.239658 -0.690092 -0.285937 3 1 0 1.827960 1.233595 -1.025559 4 1 0 1.835134 -1.222956 -1.026028 5 6 0 0.314209 1.401984 0.505743 6 1 0 0.224054 2.475637 0.399840 7 1 0 0.062473 1.049004 1.502222 8 6 0 0.322695 -1.400768 0.505435 9 1 0 0.238354 -2.474800 0.398899 10 1 0 0.068691 -1.049585 1.501932 11 6 0 -1.449716 -0.710611 -0.236864 12 1 0 -1.337868 -1.240889 -1.175686 13 1 0 -2.029190 -1.246095 0.505799 14 6 0 -1.453241 0.703086 -0.237100 15 1 0 -2.036181 1.235808 0.504897 16 1 0 -1.344125 1.233433 -1.176258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387074 0.000000 3 H 1.089149 2.143295 0.000000 4 H 2.143284 1.089160 2.456561 0.000000 5 C 1.404409 2.420743 2.159788 3.398506 0.000000 6 H 2.157963 3.394640 2.479304 4.278816 1.082623 7 H 2.167215 2.758212 3.088802 3.833559 1.086709 8 C 2.420703 1.404333 3.398476 2.159737 2.802766 9 H 3.394600 2.157960 4.278799 2.479362 3.878998 10 H 2.758221 2.167227 3.833556 3.088844 2.657605 11 C 3.032241 2.689900 3.891676 3.416945 2.850606 12 H 3.342153 2.781846 4.020955 3.176579 3.541376 13 H 3.880816 3.409010 4.834411 4.156925 3.536078 14 C 2.689265 3.032331 3.416048 3.891716 2.040625 15 H 3.408785 3.881447 4.156187 4.834908 2.356258 16 H 2.781316 3.341939 3.175663 4.020460 2.368039 6 7 8 9 10 6 H 0.000000 7 H 1.810148 0.000000 8 C 3.879097 2.657571 0.000000 9 H 4.950457 3.696681 1.082593 0.000000 10 H 3.696746 2.098598 1.086671 1.810167 0.000000 11 C 3.655006 2.899549 2.041756 2.523121 2.333211 12 H 4.328331 3.791538 2.368374 2.546827 3.030617 13 H 4.351968 3.261195 2.356966 2.581259 2.330666 14 C 2.522091 2.332871 2.851580 3.655810 2.900408 15 H 2.580092 2.331074 3.537772 4.353546 3.263065 16 H 2.546830 3.030972 3.541948 4.328550 3.792218 11 12 13 14 15 11 C 0.000000 12 H 1.084017 0.000000 13 H 1.083551 1.818062 0.000000 14 C 1.413701 2.161781 2.164007 0.000000 15 H 2.163954 3.073440 2.481914 1.083592 0.000000 16 H 2.161693 2.474330 3.073547 1.084063 1.818029 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): 4.4260549 3.9382644 2.4886158 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 144.2402094230 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000194 0.000000 0.000171 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107288993118 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=1.07D-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=6.63D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.61D-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 0.004062028 -0.010443177 -0.005176640 2 6 0.003998581 0.010471713 -0.005174919 3 1 0.001043257 0.000455974 0.001256622 4 1 0.001045574 -0.000450071 0.001256097 5 6 -0.032900140 -0.007943563 -0.007434180 6 1 -0.000485995 -0.000407428 -0.000358498 7 1 0.002351777 0.000877984 0.001118249 8 6 -0.032949594 0.007769167 -0.007417512 9 1 -0.000491265 0.000405943 -0.000357818 10 1 0.002357508 -0.000863941 0.001119934 11 6 0.029548436 -0.016201488 0.012079514 12 1 -0.001759622 0.000631980 -0.000543659 13 1 -0.001763380 0.000640581 -0.000961587 14 6 0.029457740 0.016349458 0.012095040 15 1 -0.001759577 -0.000652269 -0.000959905 16 1 -0.001755328 -0.000640862 -0.000540738 ------------------------------------------------------------------- Cartesian Forces: Max 0.032949594 RMS 0.010515740 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 = 0.000013484 at pt 17 Maximum DWI gradient std dev = 0.010510164 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52254 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237692 0.691627 -0.288446 2 6 0 1.241740 -0.684729 -0.288666 3 1 0 1.834896 1.236680 -1.017522 4 1 0 1.842086 -1.226002 -1.017994 5 6 0 0.296845 1.397845 0.501712 6 1 0 0.221051 2.473292 0.397618 7 1 0 0.076954 1.054365 1.509748 8 6 0 0.305305 -1.396720 0.501412 9 1 0 0.235315 -2.472464 0.396677 10 1 0 0.083210 -1.054861 1.509470 11 6 0 -1.434092 -0.719094 -0.230439 12 1 0 -1.348739 -1.237069 -1.179497 13 1 0 -2.040601 -1.242257 0.500143 14 6 0 -1.437664 0.711648 -0.230665 15 1 0 -2.047572 1.231890 0.499243 16 1 0 -1.354966 1.229558 -1.180051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376361 0.000000 3 H 1.088709 2.138897 0.000000 4 H 2.138885 1.088720 2.462692 0.000000 5 C 1.417140 2.419635 2.167867 3.403211 0.000000 6 H 2.163002 3.389084 2.477162 4.279777 1.083129 7 H 2.170805 2.759613 3.083941 3.834742 1.087413 8 C 2.419590 1.417062 3.403176 2.167818 2.794578 9 H 3.389045 2.163003 4.279763 2.477231 3.872223 10 H 2.759628 2.170824 3.834743 3.083992 2.660260 11 C 3.021908 2.676685 3.889837 3.407424 2.830833 12 H 3.347158 2.794502 4.034998 3.194929 3.532305 13 H 3.887028 3.421523 4.844370 4.168965 3.526159 14 C 2.676054 3.021992 3.406530 3.889876 2.003937 15 H 3.421301 3.887647 4.168232 4.844862 2.350285 16 H 2.793958 3.346930 3.194008 4.034498 2.363287 6 7 8 9 10 6 H 0.000000 7 H 1.808577 0.000000 8 C 3.872321 2.660208 0.000000 9 H 4.945777 3.701693 1.083094 0.000000 10 H 3.701767 2.109236 1.087370 1.808603 0.000000 11 C 3.650381 2.908035 2.005065 2.500900 2.332858 12 H 4.326467 3.809897 2.363643 2.553381 3.051921 13 H 4.350964 3.282959 2.350987 2.589191 2.358905 14 C 2.499893 2.332501 2.831801 3.651163 2.908897 15 H 2.588060 2.359290 3.527837 4.352510 3.284817 16 H 2.553379 3.052230 3.532868 4.326665 3.810569 11 12 13 14 15 11 C 0.000000 12 H 1.084571 0.000000 13 H 1.084114 1.816560 0.000000 14 C 1.430747 2.169260 2.171488 0.000000 15 H 2.171436 3.066316 2.474157 1.084162 0.000000 16 H 2.169163 2.466635 3.066434 1.084620 1.816518 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): 4.4372903 3.9731105 2.5035075 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 144.3265881541 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000155 0.000000 0.000166 Rot= 1.000000 0.000000 0.000069 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) = 0.100365996399 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.31D-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=2.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.13D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.78D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-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 0.005008099 -0.012394356 -0.006890932 2 6 0.004933131 0.012428952 -0.006886268 3 1 0.001585876 0.000719710 0.001899486 4 1 0.001590030 -0.000710961 0.001899299 5 6 -0.046249991 -0.011545771 -0.011360539 6 1 -0.000726430 -0.000573290 -0.000530406 7 1 0.003168243 0.001244635 0.001418727 8 6 -0.046318684 0.011303289 -0.011337315 9 1 -0.000735248 0.000570974 -0.000531242 10 1 0.003177643 -0.001225978 0.001421591 11 6 0.042030461 -0.021842716 0.017439566 12 1 -0.002318771 0.000958751 -0.000666928 13 1 -0.002374238 0.000969538 -0.001337901 14 6 0.041909774 0.022054209 0.017464675 15 1 -0.002370083 -0.000986921 -0.001338905 16 1 -0.002309812 -0.000970065 -0.000662908 ------------------------------------------------------------------- Cartesian Forces: Max 0.046318684 RMS 0.014736718 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 = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006497969 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78380 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239447 0.687285 -0.290974 2 6 0 1.243469 -0.680375 -0.291191 3 1 0 1.842277 1.240099 -1.008734 4 1 0 1.849488 -1.229380 -1.009206 5 6 0 0.279389 1.393427 0.497228 6 1 0 0.217558 2.470726 0.395123 7 1 0 0.090692 1.059828 1.516010 8 6 0 0.287822 -1.392394 0.496937 9 1 0 0.231782 -2.469908 0.394177 10 1 0 0.096992 -1.060243 1.515745 11 6 0 -1.418114 -0.727124 -0.223763 12 1 0 -1.358669 -1.232719 -1.182452 13 1 0 -2.051052 -1.237881 0.494415 14 6 0 -1.421731 0.719758 -0.223980 15 1 0 -2.058006 1.227437 0.493509 16 1 0 -1.364853 1.225160 -1.182987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367666 0.000000 3 H 1.088203 2.135804 0.000000 4 H 2.135793 1.088214 2.469489 0.000000 5 C 1.428849 2.419031 2.175787 3.407884 0.000000 6 H 2.166944 3.384221 2.474867 4.280901 1.083891 7 H 2.173388 2.761010 3.078129 3.835433 1.088491 8 C 2.418979 1.428768 3.407843 2.175739 2.785834 9 H 3.384183 2.166949 4.280888 2.474947 3.865003 10 H 2.761031 2.173414 3.835438 3.078185 2.662920 11 C 3.011263 2.662847 3.887968 3.398000 2.810352 12 H 3.351322 2.805451 4.048588 3.212833 3.521534 13 H 3.892362 3.432471 4.853643 4.180329 3.514931 14 C 2.662219 3.011342 3.397108 3.888006 1.966667 15 H 3.432255 3.892973 4.179606 4.854133 2.343284 16 H 2.804884 3.351075 3.211895 4.048080 2.356897 6 7 8 9 10 6 H 0.000000 7 H 1.806409 0.000000 8 C 3.865099 2.662848 0.000000 9 H 4.940655 3.706407 1.083853 0.000000 10 H 3.706490 2.120080 1.088444 1.806444 0.000000 11 C 3.644816 2.914876 1.967793 2.478165 2.330751 12 H 4.323048 3.825979 2.357281 2.558502 3.070662 13 H 4.348587 3.303057 2.343973 2.596011 2.385112 14 C 2.477185 2.330372 2.811312 3.645572 2.915744 15 H 2.594925 2.385477 3.516594 4.350099 3.304914 16 H 2.558494 3.070917 3.522082 4.323219 3.826645 11 12 13 14 15 11 C 0.000000 12 H 1.085470 0.000000 13 H 1.085017 1.814195 0.000000 14 C 1.446887 2.175963 2.178184 0.000000 15 H 2.178130 3.057824 2.465328 1.085069 0.000000 16 H 2.175859 2.457887 3.057960 1.085523 1.814141 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): 4.4499574 4.0103823 2.5188662 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 144.4342447426 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000109 0.000000 0.000167 Rot= 1.000000 0.000000 0.000087 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) = 0.915898953255E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-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=6.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.14D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.88D-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 0.004830453 -0.011826166 -0.007534412 2 6 0.004760019 0.011860975 -0.007528808 3 1 0.001974775 0.000932919 0.002429712 4 1 0.001980458 -0.000922167 0.002429806 5 6 -0.054769619 -0.014385302 -0.014779261 6 1 -0.000996751 -0.000722118 -0.000699258 7 1 0.003497925 0.001467864 0.001366994 8 6 -0.054862609 0.014102599 -0.014753482 9 1 -0.001008047 0.000718833 -0.000700843 10 1 0.003510169 -0.001447603 0.001370614 11 6 0.050590075 -0.024348836 0.021323067 12 1 -0.002454875 0.001247022 -0.000579093 13 1 -0.002531745 0.001261232 -0.001560290 14 6 0.050448807 0.024599894 0.021351558 15 1 -0.002526659 -0.001280591 -0.001562060 16 1 -0.002442376 -0.001258556 -0.000574245 ------------------------------------------------------------------- Cartesian Forces: Max 0.054862609 RMS 0.017439872 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 = 0.000018820 at pt 45 Maximum DWI gradient std dev = 0.004528630 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04506 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240813 0.683871 -0.293278 2 6 0 1.244814 -0.676951 -0.293494 3 1 0 1.849975 1.243818 -0.999202 4 1 0 1.857208 -1.233057 -0.999673 5 6 0 0.261893 1.388726 0.492269 6 1 0 0.213433 2.467917 0.392290 7 1 0 0.103384 1.065273 1.520889 8 6 0 0.270295 -1.387782 0.491986 9 1 0 0.227612 -2.467114 0.391337 10 1 0 0.109731 -1.065615 1.520639 11 6 0 -1.401803 -0.734627 -0.216839 12 1 0 -1.367373 -1.227889 -1.184458 13 1 0 -2.060230 -1.233017 0.488761 14 6 0 -1.405466 0.727341 -0.217048 15 1 0 -2.067165 1.222502 0.487848 16 1 0 -1.373507 1.220289 -1.184974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360828 0.000000 3 H 1.087634 2.133915 0.000000 4 H 2.133905 1.087644 2.476886 0.000000 5 C 1.439510 2.418796 2.183458 3.412428 0.000000 6 H 2.169870 3.379977 2.472436 4.282146 1.084896 7 H 2.174952 2.762280 3.071371 3.835551 1.089865 8 C 2.418737 1.439426 3.412381 2.183410 2.776520 9 H 3.379938 2.169880 4.282134 2.472526 3.857313 10 H 2.762308 2.174983 3.835561 3.071430 2.665424 11 C 3.000233 2.648356 3.885923 3.388572 2.789148 12 H 3.354350 2.814404 4.061402 3.229876 3.508931 13 H 3.896528 3.441577 4.861939 4.190675 3.502257 14 C 2.647733 3.000310 3.387685 3.885962 1.928898 15 H 3.441366 3.897130 4.189959 4.862427 2.334987 16 H 2.813811 3.354081 3.228916 4.060882 2.348628 6 7 8 9 10 6 H 0.000000 7 H 1.803679 0.000000 8 C 3.857407 2.665329 0.000000 9 H 4.935051 3.710671 1.084855 0.000000 10 H 3.710765 2.130898 1.089816 1.803723 0.000000 11 C 3.638175 2.919748 1.930014 2.454870 2.326611 12 H 4.317878 3.839352 2.349039 2.561793 3.086376 13 H 4.344625 3.320941 2.335660 2.601290 2.408635 14 C 2.453921 2.326209 2.790098 3.638903 2.920628 15 H 2.600253 2.408978 3.503900 4.346100 3.322802 16 H 2.561780 3.086573 3.509460 4.318018 3.840012 11 12 13 14 15 11 C 0.000000 12 H 1.086637 0.000000 13 H 1.086181 1.811005 0.000000 14 C 1.461973 2.181802 2.184007 0.000000 15 H 2.183951 3.048070 2.455529 1.086236 0.000000 16 H 2.181693 2.448186 3.048227 1.086693 1.810939 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): 4.4644149 4.0503864 2.5348479 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 144.5668689103 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000062 0.000000 0.000171 Rot= 1.000000 0.000000 0.000105 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) = 0.817115563832E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-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=7.54D-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 0.003937558 -0.010010874 -0.007437755 2 6 0.003878578 0.010041503 -0.007431713 3 1 0.002217860 0.001091404 0.002846301 4 1 0.002224653 -0.001079452 0.002846720 5 6 -0.059464117 -0.016487030 -0.017619826 6 1 -0.001276448 -0.000847053 -0.000861380 7 1 0.003457602 0.001566489 0.001102926 8 6 -0.059582944 0.016186826 -0.017595528 9 1 -0.001289531 0.000842683 -0.000863370 10 1 0.003471602 -0.001546723 0.001106825 11 6 0.055923145 -0.024585674 0.023944699 12 1 -0.002282233 0.001472849 -0.000367677 13 1 -0.002361400 0.001488938 -0.001639196 14 6 0.055768280 0.024857253 0.023972562 15 1 -0.002355194 -0.001508114 -0.001641065 16 1 -0.002267410 -0.001483026 -0.000362523 ------------------------------------------------------------------- Cartesian Forces: Max 0.059582944 RMS 0.018980216 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 = 0.000013998 at pt 45 Maximum DWI gradient std dev = 0.003302822 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30632 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241785 0.681246 -0.295360 2 6 0 1.245771 -0.674318 -0.295574 3 1 0 1.857884 1.247795 -0.988928 4 1 0 1.865142 -1.236992 -0.989397 5 6 0 0.244413 1.383769 0.486846 6 1 0 0.208592 2.464875 0.389072 7 1 0 0.114816 1.070612 1.524364 8 6 0 0.252777 -1.382912 0.486569 9 1 0 0.222724 -2.464088 0.388112 10 1 0 0.121211 -1.070889 1.524127 11 6 0 -1.385209 -0.741572 -0.209684 12 1 0 -1.374660 -1.222643 -1.185499 13 1 0 -2.067941 -1.227737 0.483324 14 6 0 -1.388917 0.734366 -0.209885 15 1 0 -2.074854 1.217158 0.482405 16 1 0 -1.380741 1.215011 -1.185998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355570 0.000000 3 H 1.087010 2.133058 0.000000 4 H 2.133049 1.087020 2.484797 0.000000 5 C 1.449184 2.418805 2.190819 3.416788 0.000000 6 H 2.171927 3.376242 2.469885 4.283474 1.086109 7 H 2.175560 2.763334 3.063710 3.835058 1.091469 8 C 2.418739 1.449100 3.416735 2.190774 2.766693 9 H 3.376203 2.171941 4.283463 2.469986 3.849184 10 H 2.763367 2.175595 3.835071 3.063770 2.667672 11 C 2.988787 2.633241 3.883613 3.379079 2.767290 12 H 3.356029 2.821221 4.073210 3.245763 3.494498 13 H 3.899340 3.448716 4.869074 4.199778 3.488116 14 C 2.632627 2.988865 3.378200 3.883657 1.890748 15 H 3.448509 3.899934 4.199069 4.869560 2.325248 16 H 2.820601 3.355740 3.244781 4.072681 2.338379 6 7 8 9 10 6 H 0.000000 7 H 1.800458 0.000000 8 C 3.849275 2.667551 0.000000 9 H 4.928983 3.714406 1.086066 0.000000 10 H 3.714514 2.141511 1.091418 1.800510 0.000000 11 C 3.630428 2.922499 1.891846 2.431022 2.320313 12 H 4.310887 3.849794 2.338814 2.563021 3.098828 13 H 4.338994 3.336255 2.325902 2.604760 2.429045 14 C 2.430112 2.319890 2.768225 3.631128 2.923393 15 H 2.603772 2.429363 3.489734 4.340429 3.338120 16 H 2.563003 3.098968 3.495005 4.310996 3.850452 11 12 13 14 15 11 C 0.000000 12 H 1.088006 0.000000 13 H 1.087538 1.807107 0.000000 14 C 1.475942 2.186757 2.188940 0.000000 15 H 2.188885 3.037236 2.444905 1.087595 0.000000 16 H 2.186647 2.437661 3.037416 1.088064 1.807032 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): 4.4808424 4.0932204 2.5515186 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 144.7261828138 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.712669045198E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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= 31 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 0.002726862 -0.007913118 -0.006941972 2 6 0.002680161 0.007937483 -0.006935574 3 1 0.002345283 0.001198905 0.003166348 4 1 0.002352787 -0.001186418 0.003167123 5 6 -0.061401733 -0.017868179 -0.019829562 6 1 -0.001539796 -0.000939437 -0.001010369 7 1 0.003181721 0.001575758 0.000745287 8 6 -0.061546255 0.017566842 -0.019810160 9 1 -0.001554114 0.000934082 -0.001012566 10 1 0.003196443 -0.001557758 0.000748982 11 6 0.058775865 -0.023474250 0.025557852 12 1 -0.001926181 0.001632571 -0.000110443 13 1 -0.001999561 0.001646719 -0.001604891 14 6 0.058611182 0.023751873 0.025581882 15 1 -0.001992451 -0.001664459 -0.001606512 16 1 -0.001910213 -0.001640613 -0.000105427 ------------------------------------------------------------------- Cartesian Forces: Max 0.061546255 RMS 0.019696185 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 = 0.000010185 at pt 45 Maximum DWI gradient std dev = 0.002475141 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56757 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242380 0.679255 -0.297231 2 6 0 1.246354 -0.672321 -0.297444 3 1 0 1.865930 1.251989 -0.977900 4 1 0 1.873214 -1.241144 -0.978366 5 6 0 0.226997 1.378603 0.480985 6 1 0 0.203007 2.461629 0.385437 7 1 0 0.124871 1.075793 1.526489 8 6 0 0.235316 -1.377830 0.480712 9 1 0 0.217090 -2.460861 0.384469 10 1 0 0.131316 -1.076013 1.526265 11 6 0 -1.368388 -0.747961 -0.202319 12 1 0 -1.380444 -1.217043 -1.185625 13 1 0 -2.074101 -1.222119 0.478230 14 6 0 -1.372144 0.740833 -0.202514 15 1 0 -2.080990 1.211483 0.477306 16 1 0 -1.386471 1.209387 -1.186107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351582 0.000000 3 H 1.086347 2.133041 0.000000 4 H 2.133032 1.086355 2.493144 0.000000 5 C 1.457981 2.418952 2.197834 3.420937 0.000000 6 H 2.173290 3.372912 2.467231 4.284866 1.087497 7 H 2.175322 2.764119 3.055208 3.833953 1.093254 8 C 2.418878 1.457898 3.420877 2.197795 2.756446 9 H 3.372872 2.173308 4.284855 2.467342 3.840690 10 H 2.764158 2.175360 3.833970 3.055266 2.669627 11 C 2.976921 2.617565 3.880997 3.369490 2.744892 12 H 3.356247 2.825891 4.083897 3.260342 3.478338 13 H 3.900719 3.453892 4.874974 4.207532 3.472581 14 C 2.616963 2.977003 3.368623 3.881047 1.852343 15 H 3.453688 3.901304 4.206832 4.875457 2.314033 16 H 2.825243 3.355938 3.259337 4.083357 2.326179 6 7 8 9 10 6 H 0.000000 7 H 1.796844 0.000000 8 C 3.840777 2.669478 0.000000 9 H 4.922510 3.717612 1.087452 0.000000 10 H 3.717733 2.151816 1.093201 1.796903 0.000000 11 C 3.621630 2.923128 1.853411 2.406675 2.311868 12 H 4.302113 3.857283 2.326632 2.562107 3.107999 13 H 4.331724 3.348840 2.314662 2.606306 2.446138 14 C 2.405811 2.311429 2.745807 3.622300 2.924038 15 H 2.605369 2.446430 3.474165 4.333117 3.350709 16 H 2.562089 3.108083 3.478818 4.302190 3.857939 11 12 13 14 15 11 C 0.000000 12 H 1.089530 0.000000 13 H 1.089038 1.802664 0.000000 14 C 1.488798 2.190857 2.193020 0.000000 15 H 2.192968 3.025531 2.433612 1.089096 0.000000 16 H 2.190748 2.426438 3.025736 1.089589 1.802582 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): 4.4992769 4.1388405 2.5688782 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 144.9123550086 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 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) = 0.606354241517E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-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 0.001445453 -0.006002617 -0.006259861 2 6 0.001408983 0.006020147 -0.006253092 3 1 0.002384307 0.001260793 0.003404810 4 1 0.002392134 -0.001248293 0.003405977 5 6 -0.061273850 -0.018547685 -0.021376444 6 1 -0.001765775 -0.000994056 -0.001141622 7 1 0.002773191 0.001527034 0.000370549 8 6 -0.061442866 0.018257378 -0.021364812 9 1 -0.001780868 0.000987948 -0.001143926 10 1 0.002787727 -0.001511442 0.000373635 11 6 0.059640304 -0.021606360 0.026327434 12 1 -0.001482524 0.001731072 0.000141951 13 1 -0.001547482 0.001737590 -0.001487446 14 6 0.059467603 0.021878577 0.026345003 15 1 -0.001539889 -0.001753285 -0.001488642 16 1 -0.001466447 -0.001736799 0.000146484 ------------------------------------------------------------------- Cartesian Forces: Max 0.061442866 RMS 0.019788372 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= -0.0038837180 Current lowest Hessian eigenvalue = 0.0003150964 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007933 at pt 45 Maximum DWI gradient std dev = 0.001966906 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82884 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242618 0.677750 -0.298912 2 6 0 1.246583 -0.670812 -0.299123 3 1 0 1.874074 1.256371 -0.966077 4 1 0 1.881385 -1.245483 -0.966538 5 6 0 0.209687 1.373286 0.474718 6 1 0 0.196683 2.458226 0.381352 7 1 0 0.133520 1.080806 1.527369 8 6 0 0.217954 -1.372593 0.474448 9 1 0 0.210714 -2.457480 0.380376 10 1 0 0.140013 -1.080977 1.527154 11 6 0 -1.351397 -0.753814 -0.194767 12 1 0 -1.384722 -1.211134 -1.184923 13 1 0 -2.078715 -1.216229 0.473574 14 6 0 -1.355203 0.746762 -0.194959 15 1 0 -2.085579 1.205542 0.472647 16 1 0 -1.390696 1.203463 -1.185390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348568 0.000000 3 H 1.085655 2.133684 0.000000 4 H 2.133676 1.085663 2.501865 0.000000 5 C 1.466022 2.419157 2.204483 3.424872 0.000000 6 H 2.174129 3.369898 2.464480 4.286315 1.089028 7 H 2.174363 2.764623 3.045919 3.832261 1.095180 8 C 2.419076 1.465942 3.424806 2.204450 2.745892 9 H 3.369856 2.174150 4.286303 2.464601 3.831928 10 H 2.764666 2.174401 3.832280 3.045971 2.671307 11 C 2.964648 2.601399 3.878069 3.359799 2.722085 12 H 3.354969 2.828490 4.093437 3.273580 3.460603 13 H 3.900660 3.457188 4.879641 4.213927 3.455774 14 C 2.600816 2.964735 3.358951 3.878128 1.813802 15 H 3.456988 3.901235 4.213236 4.880121 2.301388 16 H 2.827819 3.354641 3.272556 4.092890 2.312147 6 7 8 9 10 6 H 0.000000 7 H 1.792939 0.000000 8 C 3.832010 2.671131 0.000000 9 H 4.915726 3.720352 1.088982 0.000000 10 H 3.720489 2.161793 1.095128 1.793002 0.000000 11 C 3.611878 2.921739 1.814827 2.381902 2.301380 12 H 4.291651 3.861939 2.312607 2.559092 3.114019 13 H 4.322912 3.358696 2.301986 2.605931 2.459894 14 C 2.381091 2.300933 2.722975 3.612516 2.922665 15 H 2.605047 2.460162 3.457318 4.324258 3.360568 16 H 2.559079 3.114055 3.461052 4.291694 3.862594 11 12 13 14 15 11 C 0.000000 12 H 1.091174 0.000000 13 H 1.090642 1.797850 0.000000 14 C 1.500580 2.194142 2.196302 0.000000 15 H 2.196256 3.013148 2.421782 1.090700 0.000000 16 H 2.194039 2.414605 3.013377 1.091233 1.797763 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): 4.5196553 4.1871246 2.5868808 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 145.1245656145 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.501121361814E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-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 0.000228663 -0.004434793 -0.005503706 2 6 0.000199421 0.004445787 -0.005496570 3 1 0.002355465 0.001282120 0.003570420 4 1 0.002363242 -0.001270025 0.003572006 5 6 -0.059454229 -0.018538950 -0.022234288 6 1 -0.001938843 -0.001007742 -0.001252132 7 1 0.002304333 0.001444770 0.000024340 8 6 -0.059645541 0.018269370 -0.022232751 9 1 -0.001954298 0.001001197 -0.001254488 10 1 0.002317932 -0.001431797 0.000026504 11 6 0.058783734 -0.019303819 0.026337097 12 1 -0.001019102 0.001775635 0.000359473 13 1 -0.001074386 0.001767567 -0.001312291 14 6 0.058604186 0.019560932 0.026346168 15 1 -0.001066801 -0.001781058 -0.001313002 16 1 -0.001003775 -0.001779193 0.000363221 ------------------------------------------------------------------- Cartesian Forces: Max 0.059645541 RMS 0.019353978 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 = 0.000006794 at pt 67 Maximum DWI gradient std dev = 0.001660405 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09011 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242522 0.676608 -0.300424 2 6 0 1.246479 -0.669667 -0.300633 3 1 0 1.882318 1.260925 -0.953374 4 1 0 1.889656 -1.249995 -0.953829 5 6 0 0.192518 1.367879 0.468077 6 1 0 0.189632 2.454722 0.376771 7 1 0 0.140796 1.085684 1.527123 8 6 0 0.200726 -1.367263 0.467805 9 1 0 0.203609 -2.453999 0.375786 10 1 0 0.147334 -1.085814 1.526915 11 6 0 -1.334286 -0.759153 -0.187049 12 1 0 -1.387552 -1.204934 -1.183495 13 1 0 -2.081845 -1.210111 0.469427 14 6 0 -1.338146 0.752174 -0.187239 15 1 0 -2.088683 1.199380 0.468498 16 1 0 -1.393474 1.197253 -1.183950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346282 0.000000 3 H 1.084946 2.134842 0.000000 4 H 2.134835 1.084953 2.510930 0.000000 5 C 1.473417 2.419368 2.210743 3.428609 0.000000 6 H 2.174594 3.367137 2.461630 4.287832 1.090675 7 H 2.172803 2.764866 3.035865 3.830017 1.097218 8 C 2.419282 1.473341 3.428538 2.210720 2.735154 9 H 3.367091 2.174617 4.287819 2.461760 3.823009 10 H 2.764912 2.172838 3.830037 3.035907 2.672787 11 C 2.951983 2.584812 3.874856 3.350027 2.698997 12 H 3.352209 2.829147 4.101885 3.285555 3.441465 13 H 3.899205 3.458730 4.883131 4.219013 3.437843 14 C 2.584254 2.952080 3.349206 3.874926 1.775237 15 H 3.458534 3.899770 4.218336 4.883609 2.287416 16 H 2.828456 3.351864 3.284514 4.101332 2.296449 6 7 8 9 10 6 H 0.000000 7 H 1.788844 0.000000 8 C 3.823085 2.672581 0.000000 9 H 4.908741 3.722751 1.090629 0.000000 10 H 3.722904 2.171507 1.097168 1.788909 0.000000 11 C 3.601279 2.918506 1.776202 2.356779 2.289012 12 H 4.279606 3.863966 2.296905 2.554078 3.117112 13 H 4.312679 3.365937 2.287975 2.603714 2.470419 14 C 2.356032 2.288567 2.699856 3.601882 2.919448 15 H 2.602887 2.470666 3.439338 4.313974 3.367808 16 H 2.554076 3.117106 3.441876 4.279614 3.864618 11 12 13 14 15 11 C 0.000000 12 H 1.092915 0.000000 13 H 1.092323 1.792825 0.000000 14 C 1.511332 2.196643 2.198832 0.000000 15 H 2.198796 3.000232 2.409501 1.092378 0.000000 16 H 2.196552 2.402195 3.000486 1.092973 1.792737 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): 4.5418599 4.2379255 2.6054549 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 145.3615175873 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000108 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) = 0.399557150963E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=3.99D-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=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-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 -0.000849137 -0.003214409 -0.004726621 2 6 -0.000874179 0.003219672 -0.004719201 3 1 0.002273204 0.001266302 0.003665937 4 1 0.002280561 -0.001254955 0.003667955 5 6 -0.056105772 -0.017839740 -0.022369320 6 1 -0.002047425 -0.000978211 -0.001339798 7 1 0.001825246 0.001347398 -0.000266840 8 6 -0.056315769 0.017599134 -0.022379523 9 1 -0.002062842 0.000971590 -0.001342171 10 1 0.001837321 -0.001336966 -0.000265809 11 6 0.056311258 -0.016721175 0.025611360 12 1 -0.000583209 0.001772819 0.000525240 13 1 -0.000626820 0.001742774 -0.001099808 14 6 0.056126586 0.016954655 0.025610596 15 1 -0.000619722 -0.001754207 -0.001100042 16 1 -0.000569302 -0.001774681 0.000528046 ------------------------------------------------------------------- Cartesian Forces: Max 0.056315769 RMS 0.018426118 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488837 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35139 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242106 0.675733 -0.301787 2 6 0 1.246055 -0.668791 -0.301993 3 1 0 1.890711 1.265653 -0.939636 4 1 0 1.898076 -1.254682 -0.940083 5 6 0 0.175529 1.362453 0.461083 6 1 0 0.181855 2.451181 0.371610 7 1 0 0.146780 1.090510 1.525875 8 6 0 0.183668 -1.361906 0.460806 9 1 0 0.195774 -2.450482 0.370617 10 1 0 0.153359 -1.090605 1.525669 11 6 0 -1.317101 -0.763989 -0.179176 12 1 0 -1.389028 -1.198421 -1.181449 13 1 0 -2.083582 -1.203780 0.465845 14 6 0 -1.321020 0.757080 -0.179368 15 1 0 -2.090395 1.193008 0.464916 16 1 0 -1.394902 1.190735 -1.181895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344530 0.000000 3 H 1.084226 2.136409 0.000000 4 H 2.136404 1.084232 2.520346 0.000000 5 C 1.480250 2.419558 2.216581 3.432175 0.000000 6 H 2.174813 3.364593 2.458664 4.289449 1.092417 7 H 2.170743 2.764895 3.025015 3.827259 1.099346 8 C 2.419465 1.480181 3.432099 2.216569 2.724371 9 H 3.364544 2.174837 4.289433 2.458800 3.814061 10 H 2.764944 2.170774 3.827280 3.025043 2.674197 11 C 2.938941 2.567862 3.871409 3.340227 2.675749 12 H 3.348003 2.828005 4.109358 3.296434 3.421085 13 H 3.896412 3.458651 4.885538 4.222892 3.418940 14 C 2.567336 2.939050 3.339441 3.871492 1.736753 15 H 3.458463 3.896966 4.222232 4.886011 2.272254 16 H 2.827300 3.347643 3.295384 4.108800 2.279280 6 7 8 9 10 6 H 0.000000 7 H 1.784652 0.000000 8 C 3.814130 2.673963 0.000000 9 H 4.901682 3.725003 1.092372 0.000000 10 H 3.725173 2.181125 1.099298 1.784715 0.000000 11 C 3.589924 2.913643 1.737639 2.331377 2.274957 12 H 4.266059 3.863614 2.279715 2.547187 3.117543 13 H 4.301142 3.370748 2.272763 2.599769 2.477890 14 C 2.330706 2.274526 2.676567 3.590487 2.914599 15 H 2.599005 2.478123 3.420376 4.302381 3.372614 16 H 2.547207 3.117506 3.421451 4.266029 3.864263 11 12 13 14 15 11 C 0.000000 12 H 1.094740 0.000000 13 H 1.094057 1.787739 0.000000 14 C 1.521074 2.198357 2.200630 0.000000 15 H 2.200608 2.986866 2.396798 1.094109 0.000000 16 H 2.198282 2.389163 2.987144 1.094794 1.787652 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): 4.5657479 4.2911033 2.6245123 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 145.6217600909 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000144 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) = 0.304180354763E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-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 -0.001741109 -0.002288607 -0.003948627 2 6 -0.001764628 0.002289274 -0.003941108 3 1 0.002147146 0.001214375 0.003688359 4 1 0.002153706 -0.001204064 0.003690803 5 6 -0.051256520 -0.016427587 -0.021734045 6 1 -0.002082007 -0.000903238 -0.001402862 7 1 0.001370995 0.001248778 -0.000487830 8 6 -0.051479348 0.016223194 -0.021756618 9 1 -0.002096962 0.000896910 -0.001405217 10 1 0.001381129 -0.001240612 -0.000488032 11 6 0.052212555 -0.013917944 0.024132753 12 1 -0.000208076 0.001726670 0.000630064 13 1 -0.000236628 0.001667546 -0.000865761 14 6 0.052026244 0.014120013 0.024121836 15 1 -0.000230431 -0.001677265 -0.000865566 16 1 -0.000196065 -0.001727445 0.000631850 ------------------------------------------------------------------- Cartesian Forces: Max 0.052212555 RMS 0.016998283 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431180 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61267 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241374 0.675050 -0.303016 2 6 0 1.245314 -0.668109 -0.303219 3 1 0 1.899370 1.270582 -0.924592 4 1 0 1.906760 -1.259570 -0.925028 5 6 0 0.158763 1.357093 0.453740 6 1 0 0.173316 2.447682 0.365719 7 1 0 0.151587 1.095439 1.523730 8 6 0 0.166824 -1.356610 0.453453 9 1 0 0.187175 -2.447008 0.364715 10 1 0 0.158203 -1.095504 1.523522 11 6 0 -1.299886 -0.768310 -0.171154 12 1 0 -1.389268 -1.191524 -1.178883 13 1 0 -2.084027 -1.197215 0.462883 14 6 0 -1.303869 0.761464 -0.171351 15 1 0 -2.090818 1.186405 0.461955 16 1 0 -1.395097 1.183835 -1.179323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343165 0.000000 3 H 1.083501 2.138320 0.000000 4 H 2.138316 1.083505 2.530163 0.000000 5 C 1.486576 2.419715 2.221935 3.435611 0.000000 6 H 2.174896 3.362262 2.455550 4.291220 1.094232 7 H 2.168262 2.764794 3.013254 3.824018 1.101541 8 C 2.419617 1.486516 3.435529 2.221937 2.713715 9 H 3.362208 2.174920 4.291200 2.455691 3.805248 10 H 2.764844 2.168285 3.824041 3.013265 2.675755 11 C 2.925522 2.550593 3.867814 3.330502 2.652449 12 H 3.342382 2.825203 4.116037 3.306489 3.399603 13 H 3.892335 3.457077 4.886979 4.225704 3.399218 14 C 2.550110 2.925646 3.329762 3.867913 1.698471 15 H 3.456901 3.892877 4.225068 4.887448 2.256062 16 H 2.824491 3.342009 3.305438 4.115477 2.260838 6 7 8 9 10 6 H 0.000000 7 H 1.780456 0.000000 8 C 3.805309 2.675495 0.000000 9 H 4.894709 3.727400 1.094191 0.000000 10 H 3.727587 2.190953 1.101498 1.780515 0.000000 11 C 3.577871 2.907398 1.699255 2.305760 2.259426 12 H 4.251033 3.861159 2.261237 2.538525 3.115586 13 H 4.288393 3.373370 2.256507 2.594220 2.482518 14 C 2.305179 2.259024 2.653216 3.578390 2.908364 15 H 2.593527 2.482744 3.400580 4.289568 3.375223 16 H 2.538578 3.115531 3.399914 4.250959 3.861799 11 12 13 14 15 11 C 0.000000 12 H 1.096639 0.000000 13 H 1.095828 1.782728 0.000000 14 C 1.529780 2.199222 2.201664 0.000000 15 H 2.201661 2.973057 2.383630 1.095874 0.000000 16 H 2.199168 2.375366 2.973359 1.096688 1.782646 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): 4.5911648 4.3465453 2.6439466 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 145.9038460365 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000179 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) = 0.217619732414E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-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 -0.002406500 -0.001590771 -0.003170065 2 6 -0.002430663 0.001588268 -0.003162749 3 1 0.001982643 0.001123928 0.003628026 4 1 0.001988008 -0.001114902 0.003630854 5 6 -0.044850952 -0.014260358 -0.020266906 6 1 -0.002032978 -0.000780292 -0.001439345 7 1 0.000966762 0.001159586 -0.000629540 8 6 -0.045077232 0.014098347 -0.020300939 9 1 -0.002046974 0.000774608 -0.001441618 10 1 0.000974719 -0.001153285 -0.000630948 11 6 0.046394574 -0.010906172 0.021853956 12 1 0.000081897 0.001637176 0.000669129 13 1 0.000073368 0.001543067 -0.000622198 14 6 0.046213247 0.011069881 0.021834062 15 1 0.000078356 -0.001551526 -0.000621648 16 1 0.000091725 -0.001637554 0.000669930 ------------------------------------------------------------------- Cartesian Forces: Max 0.046394574 RMS 0.015039471 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 = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509269 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87395 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240312 0.674507 -0.304118 2 6 0 1.244242 -0.667567 -0.304318 3 1 0 1.908529 1.275760 -0.907764 4 1 0 1.915942 -1.264708 -0.908186 5 6 0 0.142289 1.351929 0.446023 6 1 0 0.163913 2.444341 0.358806 7 1 0 0.155364 1.100751 1.520766 8 6 0 0.150260 -1.351503 0.445720 9 1 0 0.177708 -2.443692 0.357793 10 1 0 0.162013 -1.100790 1.520550 11 6 0 -1.282700 -0.772056 -0.162970 12 1 0 -1.388400 -1.184100 -1.175884 13 1 0 -2.083279 -1.190350 0.460625 14 6 0 -1.286753 0.765267 -0.163177 15 1 0 -2.090050 1.179501 0.459700 16 1 0 -1.394188 1.176408 -1.176321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342080 0.000000 3 H 1.082778 2.140548 0.000000 4 H 2.140544 1.082781 2.540479 0.000000 5 C 1.492403 2.419851 2.226689 3.438971 0.000000 6 H 2.174952 3.360181 2.452237 4.293241 1.096101 7 H 2.165409 2.764695 3.000329 3.820319 1.103782 8 C 2.419749 1.492355 3.438886 2.226708 2.703444 9 H 3.360121 2.174972 4.293215 2.452379 3.796812 10 H 2.764746 2.165420 3.820342 3.000316 2.677840 11 C 2.911710 2.533048 3.864221 3.321048 2.629216 12 H 3.335344 2.820858 4.122200 3.316148 3.377134 13 H 3.887002 3.454105 4.887609 4.227640 3.378839 14 C 2.532619 2.911850 3.320367 3.864336 1.660560 15 H 3.453946 3.887530 4.227039 4.888071 2.239030 16 H 2.820147 3.334958 3.315106 4.121638 2.241332 6 7 8 9 10 6 H 0.000000 7 H 1.776361 0.000000 8 C 3.796863 2.677555 0.000000 9 H 4.888052 3.730426 1.096066 0.000000 10 H 3.730630 2.201551 1.103745 1.776411 0.000000 11 C 3.565129 2.900069 1.661215 2.279989 2.242655 12 H 4.234446 3.856899 2.241673 2.528128 3.111507 13 H 4.274485 3.374103 2.239395 2.587180 2.484512 14 C 2.279515 2.242301 2.629920 3.565596 2.901039 15 H 2.586570 2.484743 3.380113 4.275586 3.375932 16 H 2.528230 3.111449 3.377376 4.234322 3.857526 11 12 13 14 15 11 C 0.000000 12 H 1.098612 0.000000 13 H 1.097619 1.777937 0.000000 14 C 1.537328 2.199077 2.201823 0.000000 15 H 2.201842 2.958726 2.369861 1.097657 0.000000 16 H 2.199050 2.360515 2.959051 1.098654 1.777864 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): 4.6179311 4.4041695 2.6636075 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 146.2062481127 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.142712777727E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 -0.002793233 -0.001057862 -0.002376299 2 6 -0.002819568 0.001053951 -0.002369644 3 1 0.001780359 0.000987327 0.003465483 4 1 0.001784095 -0.000979799 0.003468589 5 6 -0.036796202 -0.011283558 -0.017897688 6 1 -0.001887897 -0.000606710 -0.001446281 7 1 0.000631607 0.001088566 -0.000686119 8 6 -0.037011311 0.011168440 -0.017939934 9 1 -0.001900300 0.000601964 -0.001448358 10 1 0.000637367 -0.001083646 -0.000688539 11 6 0.038712615 -0.007691216 0.018710052 12 1 0.000266600 0.001498280 0.000640380 13 1 0.000285226 0.001365733 -0.000378678 14 6 0.038547620 0.007810902 0.018684525 15 1 0.000288864 -0.001373405 -0.000377859 16 1 0.000274157 -0.001498965 0.000640369 ------------------------------------------------------------------- Cartesian Forces: Max 0.038712615 RMS 0.012507818 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 = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001814161 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13522 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238880 0.674066 -0.305075 2 6 0 1.242797 -0.667128 -0.305273 3 1 0 1.918663 1.281264 -0.888252 4 1 0 1.926094 -1.270171 -0.888655 5 6 0 0.126243 1.347206 0.437844 6 1 0 0.153418 2.441368 0.350263 7 1 0 0.158313 1.107017 1.517009 8 6 0 0.134113 -1.346825 0.437519 9 1 0 0.167147 -2.440743 0.349238 10 1 0 0.164990 -1.107029 1.516778 11 6 0 -1.265655 -0.775075 -0.154589 12 1 0 -1.386588 -1.175884 -1.172522 13 1 0 -2.081416 -1.183057 0.459242 14 6 0 -1.269784 0.768334 -0.154809 15 1 0 -2.088170 1.172162 0.458322 16 1 0 -1.392338 1.168185 -1.172960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341200 0.000000 3 H 1.082076 2.143103 0.000000 4 H 2.143102 1.082077 2.551446 0.000000 5 C 1.497667 2.420012 2.230616 3.442343 0.000000 6 H 2.175098 3.358454 2.448642 4.295674 1.097997 7 H 2.162189 2.764852 2.985711 3.816188 1.106037 8 C 2.419909 1.497634 3.442258 2.230652 2.694043 9 H 3.358388 2.175113 4.295640 2.448778 3.789206 10 H 2.764903 2.162186 3.816213 2.985667 2.681207 11 C 2.897473 2.515290 3.860916 3.312285 2.606230 12 H 3.326839 2.815069 4.128325 3.326159 3.353792 13 H 3.880393 3.449790 4.887663 4.229013 3.358042 14 C 2.514927 2.897628 3.311680 3.861045 1.623336 15 H 3.449657 3.880902 4.228460 4.888113 2.221415 16 H 2.814371 3.326438 3.325143 4.127759 2.220997 6 7 8 9 10 6 H 0.000000 7 H 1.772516 0.000000 8 C 3.789247 2.680900 0.000000 9 H 4.882130 3.735019 1.097971 0.000000 10 H 3.735239 2.214056 1.106009 1.772554 0.000000 11 C 3.551640 2.892092 1.623835 2.254154 2.224951 12 H 4.216041 3.851225 2.221257 2.515892 3.105555 13 H 4.259438 3.373381 2.221680 2.578742 2.484050 14 C 2.253806 2.224667 2.606852 3.552043 2.893055 15 H 2.578231 2.484301 3.359207 4.260450 3.375170 16 H 2.516062 3.105511 3.353948 4.215855 3.851826 11 12 13 14 15 11 C 0.000000 12 H 1.100663 0.000000 13 H 1.099410 1.773553 0.000000 14 C 1.543415 2.197582 2.200848 0.000000 15 H 2.200892 2.943669 2.355229 1.099437 0.000000 16 H 2.197587 2.344076 2.944019 1.100696 1.773493 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): 4.6457550 4.4638853 2.6832063 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 146.5266087720 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000262 0.000000 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) = 0.825006280971E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-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 -0.002813961 -0.000634809 -0.001534815 2 6 -0.002843029 0.000631730 -0.001529488 3 1 0.001533071 0.000787759 0.003163655 4 1 0.001534700 -0.000781891 0.003166819 5 6 -0.027038544 -0.007455181 -0.014567165 6 1 -0.001627295 -0.000381302 -0.001418168 7 1 0.000381036 0.001043568 -0.000654103 8 6 -0.027220701 0.007388496 -0.014611015 9 1 -0.001637243 0.000377697 -0.001419842 10 1 0.000384856 -0.001039500 -0.000657112 11 6 0.029026829 -0.004333343 0.014642074 12 1 0.000325388 0.001294162 0.000544971 13 1 0.000383000 0.001124628 -0.000144256 14 6 0.028895711 0.004405613 0.014617183 15 1 0.000385381 -0.001131859 -0.000143244 16 1 0.000330802 -0.001295770 0.000544507 ------------------------------------------------------------------- Cartesian Forces: Max 0.029026829 RMS 0.009375440 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 = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002627319 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39644 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237006 0.673705 -0.305782 2 6 0 1.240900 -0.666768 -0.305976 3 1 0 1.930885 1.287143 -0.864149 4 1 0 1.938322 -1.276005 -0.864528 5 6 0 0.110982 1.343529 0.428948 6 1 0 0.141372 2.439265 0.338551 7 1 0 0.160790 1.115683 1.512369 8 6 0 0.118742 -1.343179 0.428594 9 1 0 0.155031 -2.438664 0.337515 10 1 0 0.167492 -1.115662 1.512115 11 6 0 -1.249087 -0.777007 -0.145923 12 1 0 -1.384172 -1.166381 -1.168822 13 1 0 -2.078489 -1.175126 0.459189 14 6 0 -1.253292 0.770300 -0.146159 15 1 0 -2.085228 1.164172 0.458278 16 1 0 -1.389885 1.158663 -1.169263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340479 0.000000 3 H 1.081457 2.146021 0.000000 4 H 2.146023 1.081456 2.563159 0.000000 5 C 1.502139 2.420357 2.233233 3.445898 0.000000 6 H 2.175495 3.357353 2.444633 4.298798 1.099878 7 H 2.158531 2.765891 2.968244 3.811749 1.108240 8 C 2.420257 1.502120 3.445815 2.233283 2.686719 9 H 3.357282 2.175502 4.298755 2.444752 3.783554 10 H 2.765944 2.158511 3.811779 2.968162 2.687762 11 C 2.882842 2.497560 3.858599 3.305294 2.583977 12 H 3.316825 2.808045 4.135482 3.338200 3.329865 13 H 3.872449 3.444162 4.887645 4.230505 3.337412 14 C 2.497277 2.883002 3.304787 3.858733 1.587634 15 H 3.444064 3.872926 4.230023 4.888071 2.203716 16 H 2.807372 3.316398 3.337232 4.134904 2.200240 6 7 8 9 10 6 H 0.000000 7 H 1.769208 0.000000 8 C 3.783583 2.687441 0.000000 9 H 4.877948 3.743487 1.099863 0.000000 10 H 3.743720 2.231355 1.108223 1.769230 0.000000 11 C 3.537301 2.884434 1.587947 2.228533 2.206915 12 H 4.195252 3.844933 2.200396 2.501379 3.098009 13 H 4.243366 3.372146 2.203860 2.569035 2.481254 14 C 2.228334 2.206724 2.584494 3.537620 2.885369 15 H 2.568646 2.481543 3.338438 4.244263 3.373865 16 H 2.501638 3.097998 3.329912 4.194985 3.845487 11 12 13 14 15 11 C 0.000000 12 H 1.102807 0.000000 13 H 1.101166 1.769907 0.000000 14 C 1.547313 2.194015 2.198199 0.000000 15 H 2.198264 2.927526 2.339308 1.101179 0.000000 16 H 2.194052 2.325051 2.927901 1.102827 1.769865 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): 4.6737812 4.5252602 2.7018952 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 146.8576584391 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000334 0.000000 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) = 0.399591857578E-02 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=2.87D-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=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002294217 -0.000274044 -0.000581398 2 6 -0.002324725 0.000274816 -0.000578350 3 1 0.001213236 0.000489881 0.002648522 4 1 0.001212272 -0.000485760 0.002651278 5 6 -0.015795737 -0.002844299 -0.010304367 6 1 -0.001217576 -0.000112097 -0.001342703 7 1 0.000226856 0.001031070 -0.000536343 8 6 -0.015915584 0.002821943 -0.010338905 9 1 -0.001223848 0.000109728 -0.001343595 10 1 0.000229421 -0.001027344 -0.000539204 11 6 0.017396886 -0.001109068 0.009678345 12 1 0.000230788 0.000991293 0.000392644 13 1 0.000351816 0.000797586 0.000068511 14 6 0.017322611 0.001134725 0.009663562 15 1 0.000353380 -0.000804281 0.000069678 16 1 0.000234421 -0.000994149 0.000392324 ------------------------------------------------------------------- Cartesian Forces: Max 0.017396886 RMS 0.005712795 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 = 0.000008736 at pt 19 Maximum DWI gradient std dev = 0.005019411 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 = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65737 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234776 0.673437 -0.305601 2 6 0 1.238632 -0.666494 -0.305793 3 1 0 1.948256 1.292760 -0.831259 4 1 0 1.955667 -1.281561 -0.831609 5 6 0 0.097961 1.343100 0.418546 6 1 0 0.127231 2.439798 0.318570 7 1 0 0.163728 1.131828 1.506415 8 6 0 0.105618 -1.342756 0.418159 9 1 0 0.140832 -2.439218 0.317531 10 1 0 0.170468 -1.131749 1.506129 11 6 0 -1.234696 -0.776989 -0.136866 12 1 0 -1.382813 -1.154929 -1.164599 13 1 0 -2.074630 -1.166601 0.462101 14 6 0 -1.238954 0.770287 -0.137110 15 1 0 -2.081349 1.155554 0.461211 16 1 0 -1.388484 1.147157 -1.165038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339937 0.000000 3 H 1.081171 2.149036 0.000000 4 H 2.149043 1.081169 2.574332 0.000000 5 C 1.505053 2.421625 2.233414 3.450044 0.000000 6 H 2.176299 3.357692 2.440069 4.302860 1.101635 7 H 2.154221 2.770105 2.945362 3.808129 1.110144 8 C 2.421541 1.505044 3.449972 2.233460 2.685867 9 H 3.357623 2.176292 4.302809 2.440147 3.783910 10 H 2.770165 2.154182 3.808170 2.945233 2.704251 11 C 2.868885 2.481552 3.859693 3.303888 2.565002 12 H 3.306444 2.801444 4.147085 3.357434 3.307444 13 H 3.863584 3.437656 4.889259 4.234406 3.319736 14 C 2.481353 2.869012 3.303503 3.859794 1.556987 15 H 3.437605 3.863992 4.234032 4.889622 2.187781 16 H 2.800810 3.305960 3.356552 4.146467 2.180745 6 7 8 9 10 6 H 0.000000 7 H 1.767227 0.000000 8 C 3.783927 2.703932 0.000000 9 H 4.879036 3.763820 1.101633 0.000000 10 H 3.764056 2.263588 1.110139 1.767234 0.000000 11 C 3.522781 2.880893 1.557108 2.204895 2.190838 12 H 4.171581 3.841270 2.180786 2.483466 3.089661 13 H 4.227873 3.373961 2.187794 2.559049 2.476221 14 C 2.204853 2.190754 2.565375 3.522986 2.881743 15 H 2.558800 2.476567 3.320577 4.228607 3.375543 16 H 2.483829 3.089701 3.307343 4.171200 3.841728 11 12 13 14 15 11 C 0.000000 12 H 1.104994 0.000000 13 H 1.102746 1.767739 0.000000 14 C 1.547282 2.186980 2.192930 0.000000 15 H 2.192998 2.910247 2.322164 1.102746 0.000000 16 H 2.187036 2.302093 2.910645 1.105001 1.767716 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): 4.6973303 4.5841729 2.7155379 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 147.1561970601 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000474 -0.000001 0.000619 Rot= 1.000000 -0.000001 0.000449 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) = 0.165123733063E-02 A.U. after 11 cycles NFock= 10 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=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-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 -0.000890469 0.000050563 0.000585751 2 6 -0.000916537 -0.000042161 0.000585327 3 1 0.000732259 0.000038359 0.001783777 4 1 0.000728585 -0.000036038 0.001785120 5 6 -0.004746814 0.001790195 -0.005682660 6 1 -0.000622134 0.000131734 -0.001186965 7 1 0.000157038 0.001037803 -0.000373739 8 6 -0.004780197 -0.001784025 -0.005695198 9 1 -0.000623453 -0.000132889 -0.001186444 10 1 0.000159670 -0.001034220 -0.000375386 11 6 0.005254651 0.000919764 0.004415286 12 1 -0.000046319 0.000538205 0.000227989 13 1 0.000193089 0.000365500 0.000234127 14 6 0.005249963 -0.000930647 0.004418983 15 1 0.000194643 -0.000370360 0.000235508 16 1 -0.000043976 -0.000541783 0.000228524 ------------------------------------------------------------------- Cartesian Forces: Max 0.005695198 RMS 0.002186223 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 = 0.000006303 at pt 33 Maximum DWI gradient std dev = 0.014499361 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 = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91527 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234561 0.673324 -0.301839 2 6 0 1.238358 -0.666350 -0.302037 3 1 0 1.971092 1.293084 -0.794701 4 1 0 1.978403 -1.281787 -0.795050 5 6 0 0.092456 1.351200 0.406188 6 1 0 0.116159 2.446808 0.281744 7 1 0 0.167844 1.165588 1.498821 8 6 0 0.100088 -1.350834 0.405788 9 1 0 0.129784 -2.446232 0.280748 10 1 0 0.174689 -1.165402 1.498505 11 6 0 -1.229939 -0.775271 -0.128916 12 1 0 -1.390322 -1.145468 -1.159113 13 1 0 -2.071211 -1.161067 0.472102 14 6 0 -1.234178 0.768517 -0.129139 15 1 0 -2.077883 1.149916 0.471264 16 1 0 -1.395941 1.137586 -1.159527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339680 0.000000 3 H 1.081432 2.149186 0.000000 4 H 2.149191 1.081430 2.574881 0.000000 5 C 1.505064 2.425939 2.230423 3.454329 0.000000 6 H 2.176381 3.360340 2.435281 4.304633 1.102908 7 H 2.150019 2.782999 2.920308 3.811773 1.110847 8 C 2.425898 1.505055 3.454292 2.230436 2.702044 9 H 3.360293 2.176362 4.304589 2.435296 3.799686 10 H 2.783071 2.149976 3.811826 2.920159 2.744669 11 C 2.863929 2.476757 3.868846 3.315683 2.560653 12 H 3.306499 2.806081 4.168745 3.391082 3.298810 13 H 3.859028 3.434717 4.895698 4.244952 3.316215 14 C 2.476602 2.863944 3.315404 3.868833 1.544685 15 H 3.434692 3.859310 4.244687 4.895936 2.180625 16 H 2.805478 3.305905 3.390309 4.168023 2.170811 6 7 8 9 10 6 H 0.000000 7 H 1.767900 0.000000 8 C 3.799701 2.744393 0.000000 9 H 4.893059 3.811875 1.102911 0.000000 10 H 3.812086 2.331001 1.110847 1.767900 0.000000 11 C 3.516023 2.893140 1.544718 2.192893 2.184876 12 H 4.153312 3.851425 2.170810 2.464935 3.084249 13 H 4.223456 3.388339 2.180584 2.555903 2.469329 14 C 2.192919 2.184854 2.560872 3.516107 2.893817 15 H 2.555713 2.469698 3.316866 4.224023 3.389691 16 H 2.465313 3.084319 3.298568 4.152828 3.851723 11 12 13 14 15 11 C 0.000000 12 H 1.106379 0.000000 13 H 1.103539 1.767686 0.000000 14 C 1.543794 2.179121 2.187557 0.000000 15 H 2.187595 2.898216 2.310992 1.103534 0.000000 16 H 2.179160 2.283062 2.898621 1.106381 1.767676 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): 4.6963012 4.6134741 2.7082964 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 147.2161419082 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000490 0.000000 0.000343 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) = 0.584914657395E-03 A.U. after 11 cycles NFock= 10 Conv=0.29D-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=2.78D-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=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.39D-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 0.000627294 0.000153089 0.001532338 2 6 0.000613573 -0.000140691 0.001529684 3 1 0.000261074 -0.000239502 0.000835067 4 1 0.000257723 0.000240254 0.000834388 5 6 -0.000441191 0.003139898 -0.003413880 6 1 -0.000154890 0.000054523 -0.000940443 7 1 0.000066847 0.000933551 -0.000337003 8 6 -0.000434832 -0.003132800 -0.003413433 9 1 -0.000154215 -0.000055179 -0.000938940 10 1 0.000070382 -0.000930857 -0.000336974 11 6 -0.000135645 0.000296688 0.001838037 12 1 -0.000302297 0.000148070 0.000177501 13 1 0.000075244 0.000069327 0.000303485 14 6 -0.000124381 -0.000314432 0.001846874 15 1 0.000076620 -0.000071071 0.000304944 16 1 -0.000301307 -0.000150868 0.000178357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003413880 RMS 0.001134761 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 = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029676785 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 = 0.25035 NET REACTION COORDINATE UP TO THIS POINT = 4.16562 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237391 0.673227 -0.295225 2 6 0 1.241148 -0.666215 -0.295434 3 1 0 1.988695 1.289182 -0.770598 4 1 0 1.995907 -1.277796 -0.770979 5 6 0 0.091223 1.362011 0.393745 6 1 0 0.111758 2.454785 0.241034 7 1 0 0.169913 1.204013 1.490463 8 6 0 0.098884 -1.361627 0.393351 9 1 0 0.125442 -2.454198 0.240102 10 1 0 0.176914 -1.203735 1.490131 11 6 0 -1.231761 -0.774800 -0.122792 12 1 0 -1.406095 -1.141590 -1.152388 13 1 0 -2.068211 -1.158941 0.486656 14 6 0 -1.235974 0.767987 -0.122988 15 1 0 -2.074841 1.147740 0.485881 16 1 0 -1.411695 1.133591 -1.152774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339447 0.000000 3 H 1.081590 2.146668 0.000000 4 H 2.146667 1.081590 2.566988 0.000000 5 C 1.504262 2.431253 2.227420 3.457309 0.000000 6 H 2.174528 3.362135 2.430005 4.301901 1.103584 7 H 2.147074 2.799057 2.903037 3.822009 1.110831 8 C 2.431247 1.504257 3.457303 2.227418 2.723648 9 H 3.362111 2.174508 4.301874 2.429989 3.819454 10 H 2.799124 2.147036 3.822052 2.902902 2.791497 11 C 2.867617 2.481305 3.879563 3.330314 2.565747 12 H 3.319082 2.822809 4.192733 3.426025 3.301591 13 H 3.859428 3.436030 4.902293 4.255917 3.320691 14 C 2.481165 2.867543 3.330095 3.879456 1.543156 15 H 3.436011 3.859620 4.255710 4.902440 2.178585 16 H 2.822230 3.318419 3.425335 4.191934 2.168562 6 7 8 9 10 6 H 0.000000 7 H 1.768866 0.000000 8 C 3.819471 2.791273 0.000000 9 H 4.909002 3.866250 1.103587 0.000000 10 H 3.866427 2.407758 1.110831 1.768864 0.000000 11 C 3.516764 2.912555 1.543174 2.189537 2.184004 12 H 4.144806 3.869149 2.168568 2.451036 3.081021 13 H 4.227483 3.405932 2.178552 2.559413 2.459585 14 C 2.189562 2.184001 2.565873 3.516784 2.913091 15 H 2.559205 2.459933 3.321229 4.227956 3.407104 16 H 2.451359 3.081095 3.301282 4.144288 3.869331 11 12 13 14 15 11 C 0.000000 12 H 1.106795 0.000000 13 H 1.103921 1.767814 0.000000 14 C 1.542792 2.176026 2.185712 0.000000 15 H 2.185732 2.893472 2.306691 1.103917 0.000000 16 H 2.176050 2.275188 2.893863 1.106798 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): 4.6809228 4.6164684 2.6886384 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 147.1090432851 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000104 0.000000 -0.000153 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) = -0.140370653440E-03 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000773411 0.000067479 0.001578020 2 6 0.000766935 -0.000059518 0.001575715 3 1 0.000217879 -0.000128970 0.000456964 4 1 0.000216352 0.000129720 0.000456127 5 6 -0.000196350 0.002407975 -0.002748163 6 1 -0.000065524 -0.000062336 -0.000736738 7 1 0.000011998 0.000742020 -0.000326932 8 6 -0.000188067 -0.002404299 -0.002747263 9 1 -0.000065615 0.000061640 -0.000735611 10 1 0.000015435 -0.000740378 -0.000326483 11 6 -0.000516920 -0.000007513 0.001318386 12 1 -0.000315394 0.000063693 0.000180263 13 1 0.000086824 0.000042283 0.000274973 14 6 -0.000513372 -0.000003165 0.001323822 15 1 0.000087684 -0.000042879 0.000276019 16 1 -0.000315277 -0.000065754 0.000180900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748163 RMS 0.000916768 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025189470 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 = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42624 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241222 0.673090 -0.287775 2 6 0 1.244955 -0.666048 -0.287993 3 1 0 2.004960 1.285333 -0.749052 4 1 0 2.012104 -1.273867 -0.749463 5 6 0 0.090217 1.372284 0.380698 6 1 0 0.108476 2.461291 0.199408 7 1 0 0.170853 1.242585 1.481005 8 6 0 0.097918 -1.371889 0.380310 9 1 0 0.122203 -2.460699 0.198530 10 1 0 0.178038 -1.242240 1.480661 11 6 0 -1.234518 -0.774626 -0.116772 12 1 0 -1.424737 -1.139071 -1.144626 13 1 0 -2.064533 -1.156910 0.503240 14 6 0 -1.238722 0.767771 -0.116947 15 1 0 -2.071136 1.145683 0.502524 16 1 0 -1.430345 1.130962 -1.144987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339143 0.000000 3 H 1.082088 2.144311 0.000000 4 H 2.144308 1.082089 2.559210 0.000000 5 C 1.503510 2.436260 2.224891 3.460207 0.000000 6 H 2.172125 3.362944 2.424687 4.298321 1.104145 7 H 2.144434 2.815302 2.887721 3.833761 1.110855 8 C 2.436272 1.503507 3.460216 2.224882 2.744184 9 H 3.362934 2.172107 4.298307 2.424661 3.837443 10 H 2.815354 2.144399 3.833783 2.887603 2.837846 11 C 2.873049 2.487748 3.890685 3.345160 2.571308 12 H 3.335484 2.843383 4.218654 3.462109 3.305844 13 H 3.860392 3.437980 4.908520 4.266370 3.324875 14 C 2.487623 2.872933 3.344982 3.890531 1.542455 15 H 3.437969 3.860537 4.266205 4.908619 2.176612 16 H 2.842838 3.334803 3.461491 4.217831 2.167502 6 7 8 9 10 6 H 0.000000 7 H 1.769640 0.000000 8 C 3.837461 2.837661 0.000000 9 H 4.922009 3.919364 1.104147 0.000000 10 H 3.919515 2.484836 1.110856 1.769638 0.000000 11 C 3.517778 2.932081 1.542465 2.186996 2.183065 12 H 4.137605 3.887432 2.167513 2.437990 3.077607 13 H 4.231508 3.422069 2.176585 2.564085 2.447807 14 C 2.187014 2.183071 2.571384 3.517764 2.932526 15 H 2.563867 2.448128 3.325342 4.231919 3.423115 16 H 2.438266 3.077682 3.305508 4.137085 3.887546 11 12 13 14 15 11 C 0.000000 12 H 1.107017 0.000000 13 H 1.104301 1.767801 0.000000 14 C 1.542403 2.174114 2.184261 0.000000 15 H 2.184272 2.889816 2.302603 1.104298 0.000000 16 H 2.174130 2.270040 2.890191 1.107020 1.767801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664320 4.6144222 2.6678779 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 146.9853486568 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000042 0.000000 -0.000224 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) = -0.717322752251E-03 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645326 0.000062322 0.001279586 2 6 0.000643051 -0.000057903 0.001278366 3 1 0.000156364 -0.000087969 0.000344620 4 1 0.000155625 0.000088488 0.000344170 5 6 -0.000139731 0.001725614 -0.002146677 6 1 -0.000044829 -0.000124597 -0.000555095 7 1 -0.000001532 0.000566441 -0.000315103 8 6 -0.000132042 -0.001723834 -0.002146010 9 1 -0.000045454 0.000123955 -0.000554442 10 1 0.000001355 -0.000565529 -0.000314672 11 6 -0.000454655 -0.000030086 0.001006173 12 1 -0.000255558 0.000045605 0.000170968 13 1 0.000090801 0.000038077 0.000213244 14 6 -0.000454357 0.000024670 0.001009469 15 1 0.000091351 -0.000038211 0.000213911 16 1 -0.000255715 -0.000047042 0.000171490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146677 RMS 0.000704894 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 = 0.033044491 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68751 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245296 0.672940 -0.280147 2 6 0 1.249018 -0.665875 -0.280369 3 1 0 2.020882 1.281818 -0.727147 4 1 0 2.027983 -1.270276 -0.727573 5 6 0 0.089212 1.381884 0.367392 6 1 0 0.105357 2.466357 0.157753 7 1 0 0.171527 1.280682 1.470628 8 6 0 0.096958 -1.381482 0.367008 9 1 0 0.119113 -2.465763 0.156915 10 1 0 0.178907 -1.280292 1.470276 11 6 0 -1.237463 -0.774443 -0.110722 12 1 0 -1.444126 -1.136890 -1.136288 13 1 0 -2.060391 -1.154871 0.520435 14 6 0 -1.241668 0.767559 -0.110879 15 1 0 -2.066978 1.143632 0.519772 16 1 0 -1.449756 1.128680 -1.136627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338820 0.000000 3 H 1.082625 2.142170 0.000000 4 H 2.142166 1.082626 2.552103 0.000000 5 C 1.502810 2.440914 2.222471 3.462908 0.000000 6 H 2.169692 3.363151 2.419797 4.294498 1.104667 7 H 2.141855 2.831265 2.872339 3.845245 1.110922 8 C 2.440930 1.502808 3.462922 2.222461 2.763377 9 H 3.363148 2.169677 4.294491 2.419771 3.853515 10 H 2.831303 2.141822 3.845250 2.872233 2.882981 11 C 2.878838 2.494625 3.901922 3.359984 2.576510 12 H 3.352827 2.864869 4.245447 3.498626 3.310045 13 H 3.861268 3.439853 4.914336 4.276171 3.328565 14 C 2.494512 2.878710 3.359833 3.901755 1.541875 15 H 3.439852 3.861395 4.276038 4.914421 2.174659 16 H 2.864361 3.352162 3.498065 4.244642 2.166705 6 7 8 9 10 6 H 0.000000 7 H 1.770266 0.000000 8 C 3.853534 2.882821 0.000000 9 H 4.932139 3.970446 1.104669 0.000000 10 H 3.970579 2.560985 1.110925 1.770264 0.000000 11 C 3.518242 2.951180 1.541882 2.184603 2.182095 12 H 4.130233 3.905253 2.166718 2.425282 3.073918 13 H 4.235008 3.437477 2.174637 2.569206 2.435648 14 C 2.184617 2.182105 2.576562 3.518210 2.951571 15 H 2.568988 2.435943 3.328988 4.235374 3.438440 16 H 2.425526 3.073995 3.309707 4.129724 3.905334 11 12 13 14 15 11 C 0.000000 12 H 1.107187 0.000000 13 H 1.104670 1.767720 0.000000 14 C 1.542007 2.172412 2.182797 0.000000 15 H 2.182804 2.886392 2.298513 1.104667 0.000000 16 H 2.172424 2.265577 2.886752 1.107189 1.767722 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): 4.6536751 4.6108677 2.6477102 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 146.8647876260 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000072 0.000000 -0.000202 Rot= 1.000000 0.000001 -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) = -0.115245480026E-02 A.U. after 10 cycles NFock= 9 Conv=0.77D-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=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467918 0.000069456 0.000957761 2 6 0.000467670 -0.000067001 0.000957562 3 1 0.000090774 -0.000069706 0.000268318 4 1 0.000090378 0.000069976 0.000268192 5 6 -0.000094264 0.001208095 -0.001580706 6 1 -0.000030949 -0.000161076 -0.000394698 7 1 -0.000006549 0.000417848 -0.000293966 8 6 -0.000088153 -0.001207321 -0.001580317 9 1 -0.000031848 0.000160611 -0.000394362 10 1 -0.000004354 -0.000417402 -0.000293664 11 6 -0.000329602 -0.000040338 0.000742172 12 1 -0.000184922 0.000035882 0.000150149 13 1 0.000084501 0.000031120 0.000149201 14 6 -0.000330392 0.000037739 0.000744177 15 1 0.000084888 -0.000031033 0.000149604 16 1 -0.000185094 -0.000036851 0.000150577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580706 RMS 0.000515800 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 = 0.045080305 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94882 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249331 0.672784 -0.272427 2 6 0 1.253050 -0.665701 -0.272648 3 1 0 2.036343 1.278515 -0.704764 4 1 0 2.043420 -1.266900 -0.705190 5 6 0 0.088212 1.391059 0.353944 6 1 0 0.102341 2.470223 0.116004 7 1 0 0.172103 1.318736 1.459431 8 6 0 0.096005 -1.390655 0.353565 9 1 0 0.116116 -2.469629 0.115189 10 1 0 0.179682 -1.318317 1.459070 11 6 0 -1.240363 -0.774256 -0.104630 12 1 0 -1.463599 -1.134826 -1.127551 13 1 0 -2.055857 -1.152879 0.537774 14 6 0 -1.244574 0.767350 -0.104773 15 1 0 -2.062436 1.141638 0.537158 16 1 0 -1.469255 1.126522 -1.127872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338490 0.000000 3 H 1.083150 2.140152 0.000000 4 H 2.140149 1.083152 2.545426 0.000000 5 C 1.502151 2.445348 2.220078 3.465450 0.000000 6 H 2.167314 3.362915 2.415407 4.290482 1.105174 7 H 2.139394 2.847198 2.856703 3.856543 1.111022 8 C 2.445364 1.502150 3.465464 2.220068 2.781724 9 H 3.362913 2.167301 4.290476 2.415383 3.868164 10 H 2.847230 2.139363 3.856541 2.856603 2.927522 11 C 2.884555 2.501424 3.912906 3.374403 2.581470 12 H 3.370264 2.886368 4.272302 3.534828 3.314067 13 H 3.861831 3.441365 4.919521 4.285094 3.332033 14 C 2.501322 2.884431 3.374270 3.912745 1.541347 15 H 3.441373 3.861956 4.284985 4.919607 2.172801 16 H 2.885892 3.369631 3.534309 4.271535 2.165978 6 7 8 9 10 6 H 0.000000 7 H 1.770758 0.000000 8 C 3.868184 2.927376 0.000000 9 H 4.939871 4.020178 1.105176 0.000000 10 H 4.020304 2.637065 1.111025 1.770756 0.000000 11 C 3.518263 2.970179 1.541353 2.182350 2.181213 12 H 4.122496 3.922750 2.165991 2.412800 3.069959 13 H 4.238228 3.452845 2.172782 2.574855 2.423591 14 C 2.182361 2.181223 2.581512 3.518223 2.970541 15 H 2.574640 2.423864 3.332428 4.238561 3.453750 16 H 2.413021 3.070038 3.313739 4.122003 3.922818 11 12 13 14 15 11 C 0.000000 12 H 1.107345 0.000000 13 H 1.105020 1.767598 0.000000 14 C 1.541611 2.170788 2.181358 0.000000 15 H 2.181362 2.883080 2.294526 1.105018 0.000000 16 H 2.170799 2.261356 2.883426 1.107347 1.767601 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): 4.6416437 4.6071003 2.6283334 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 146.7487097112 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146131671147E-02 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289538 0.000077995 0.000665136 2 6 0.000290006 -0.000076704 0.000665412 3 1 0.000031670 -0.000056866 0.000196761 4 1 0.000031381 0.000056926 0.000196808 5 6 -0.000051900 0.000807108 -0.001060611 6 1 -0.000019210 -0.000187118 -0.000252762 7 1 -0.000010251 0.000290157 -0.000272699 8 6 -0.000047550 -0.000806779 -0.001060433 9 1 -0.000020258 0.000186841 -0.000252594 10 1 -0.000008729 -0.000289971 -0.000272531 11 6 -0.000198984 -0.000051090 0.000506158 12 1 -0.000117770 0.000028415 0.000126338 13 1 0.000074744 0.000024420 0.000090401 14 6 -0.000199879 0.000049928 0.000507327 15 1 0.000075054 -0.000024235 0.000090607 16 1 -0.000117862 -0.000029027 0.000126682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060611 RMS 0.000350939 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 = 0.066115799 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21014 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253176 0.672628 -0.264622 2 6 0 1.256896 -0.665528 -0.264837 3 1 0 2.051141 1.275341 -0.682133 4 1 0 2.058202 -1.263656 -0.682547 5 6 0 0.087231 1.399984 0.340421 6 1 0 0.099441 2.473020 0.074057 7 1 0 0.172599 1.357083 1.447439 8 6 0 0.095070 -1.399579 0.340045 9 1 0 0.113228 -2.472427 0.073256 10 1 0 0.180379 -1.356648 1.447069 11 6 0 -1.243091 -0.774079 -0.098509 12 1 0 -1.482860 -1.132813 -1.118501 13 1 0 -2.050942 -1.150926 0.555065 14 6 0 -1.247308 0.767156 -0.098638 15 1 0 -2.057514 1.139691 0.554490 16 1 0 -1.488538 1.124417 -1.118806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338162 0.000000 3 H 1.083664 2.138209 0.000000 4 H 2.138205 1.083665 2.539007 0.000000 5 C 1.501517 2.449652 2.217679 3.467877 0.000000 6 H 2.164998 3.362296 2.411512 4.286250 1.105670 7 H 2.137119 2.863310 2.840894 3.867895 1.111133 8 C 2.449668 1.501516 3.467890 2.217669 2.799574 9 H 3.362293 2.164986 4.286244 2.411492 3.881703 10 H 2.863344 2.137090 3.867896 2.840797 2.971929 11 C 2.889966 2.507864 3.923354 3.388115 2.586303 12 H 3.387421 2.907466 4.298696 3.570195 3.317936 13 H 3.861921 3.442331 4.923872 4.292955 3.335415 14 C 2.507770 2.889851 3.387991 3.923205 1.540856 15 H 3.442348 3.862049 4.292864 4.923967 2.171061 16 H 2.907016 3.386824 3.569705 4.297974 2.165255 6 7 8 9 10 6 H 0.000000 7 H 1.771114 0.000000 8 C 3.881725 2.971787 0.000000 9 H 4.945466 4.069036 1.105671 0.000000 10 H 4.069160 2.713742 1.111136 1.771111 0.000000 11 C 3.517928 2.989312 1.540862 2.180250 2.180474 12 H 4.114353 3.940073 2.165267 2.400488 3.065716 13 H 4.241285 3.468512 2.171044 2.581112 2.411802 14 C 2.180259 2.180483 2.586341 3.517883 2.989656 15 H 2.580898 2.412058 3.335790 4.241592 3.469376 16 H 2.400694 3.065799 3.317622 4.113873 3.940137 11 12 13 14 15 11 C 0.000000 12 H 1.107504 0.000000 13 H 1.105349 1.767448 0.000000 14 C 1.541240 2.169213 2.179952 0.000000 15 H 2.179955 2.879827 2.290626 1.105347 0.000000 16 H 2.169224 2.257237 2.880161 1.107506 1.767452 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): 4.6296187 4.6038676 2.6098064 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 146.6372838067 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = -0.165903720665E-02 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 0.000134288 0.000085917 0.000404853 2 6 0.000134884 -0.000085405 0.000405110 3 1 -0.000016758 -0.000045934 0.000130724 4 1 -0.000017023 0.000045810 0.000130808 5 6 -0.000014981 0.000481654 -0.000595830 6 1 -0.000009324 -0.000206522 -0.000126567 7 1 -0.000013423 0.000176904 -0.000252921 8 6 -0.000012273 -0.000481485 -0.000595797 9 1 -0.000010465 0.000206390 -0.000126468 10 1 -0.000012504 -0.000176843 -0.000252857 11 6 -0.000085982 -0.000060797 0.000297479 12 1 -0.000058542 0.000022113 0.000102636 13 1 0.000063532 0.000018540 0.000038942 14 6 -0.000086673 0.000060414 0.000298008 15 1 0.000063785 -0.000018314 0.000038999 16 1 -0.000058540 -0.000022441 0.000102882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595830 RMS 0.000211182 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 = 0.109381657 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47146 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256784 0.672474 -0.256729 2 6 0 1.260505 -0.665358 -0.256937 3 1 0 2.065220 1.272265 -0.659351 4 1 0 2.072269 -1.260510 -0.659752 5 6 0 0.086272 1.408713 0.326846 6 1 0 0.096666 2.474767 0.031905 7 1 0 0.173007 1.395795 1.434625 8 6 0 0.094159 -1.408309 0.326469 9 1 0 0.110458 -2.474174 0.031105 10 1 0 0.180995 -1.395354 1.434243 11 6 0 -1.245607 -0.773919 -0.092360 12 1 0 -1.501822 -1.130836 -1.109162 13 1 0 -2.045646 -1.149003 0.572265 14 6 0 -1.249829 0.766980 -0.092483 15 1 0 -2.052214 1.137785 0.571712 16 1 0 -1.507511 1.122342 -1.109461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337837 0.000000 3 H 1.084169 2.136325 0.000000 4 H 2.136322 1.084171 2.532785 0.000000 5 C 1.500902 2.453853 2.215274 3.470203 0.000000 6 H 2.162740 3.361300 2.408123 4.281786 1.106151 7 H 2.135051 2.879650 2.824972 3.879377 1.111245 8 C 2.453869 1.500901 3.470216 2.215264 2.817033 9 H 3.361296 2.162729 4.281779 2.408104 3.894209 10 H 2.879691 2.135024 3.879386 2.824874 3.016305 11 C 2.895001 2.513855 3.933182 3.401029 2.591045 12 H 3.404186 2.928038 4.324467 3.604568 3.321667 13 H 3.861484 3.442691 4.927336 4.299712 3.338745 14 C 2.513765 2.894894 3.400912 3.933045 1.540397 15 H 3.442717 3.861618 4.299636 4.927442 2.169444 16 H 2.927603 3.403612 3.604092 4.323776 2.164516 6 7 8 9 10 6 H 0.000000 7 H 1.771337 0.000000 8 C 3.894234 3.016161 0.000000 9 H 4.948961 4.117091 1.106153 0.000000 10 H 4.117220 2.791160 1.111248 1.771334 0.000000 11 C 3.517257 3.008622 1.540403 2.178307 2.179883 12 H 4.105798 3.957243 2.164528 2.388349 3.061168 13 H 4.244196 3.484549 2.169429 2.587994 2.400338 14 C 2.178315 2.179892 2.591083 3.517206 3.008960 15 H 2.587779 2.400583 3.339111 4.244486 3.485395 16 H 2.388546 3.061257 3.321361 4.105319 3.957307 11 12 13 14 15 11 C 0.000000 12 H 1.107665 0.000000 13 H 1.105658 1.767278 0.000000 14 C 1.540905 2.167682 2.178580 0.000000 15 H 2.178582 2.876615 2.286798 1.105656 0.000000 16 H 2.167693 2.253186 2.876944 1.107667 1.767282 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): 4.6173909 4.6014055 2.5921360 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 146.5305759523 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = -0.175981962835E-02 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=9.32D-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=2.75D-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=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-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 0.000010575 0.000093000 0.000174946 2 6 0.000011126 -0.000093046 0.000174981 3 1 -0.000055109 -0.000036557 0.000072037 4 1 -0.000055350 0.000036264 0.000072083 5 6 0.000015920 0.000210723 -0.000189015 6 1 -0.000001173 -0.000219753 -0.000014828 7 1 -0.000016069 0.000074956 -0.000233781 8 6 0.000017174 -0.000210617 -0.000189090 9 1 -0.000002382 0.000219753 -0.000014749 10 1 -0.000015689 -0.000074962 -0.000233821 11 6 0.000001931 -0.000068600 0.000115266 12 1 -0.000008259 0.000016675 0.000080466 13 1 0.000051930 0.000013530 -0.000005128 14 6 0.000001483 0.000068661 0.000115238 15 1 0.000052076 -0.000013274 -0.000005161 16 1 -0.000008184 -0.000016753 0.000080555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233821 RMS 0.000105303 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 = 0.228697879 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73281 # 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 1.229958 0.714832 -0.278392 2 6 0 1.234141 -0.707990 -0.278613 3 1 0 1.811035 1.225456 -1.046300 4 1 0 1.818170 -1.214920 -1.046748 5 6 0 0.365994 1.415854 0.518612 6 1 0 0.237202 2.484268 0.408877 7 1 0 0.021038 1.036018 1.475662 8 6 0 0.374549 -1.414354 0.518272 9 1 0 0.251576 -2.483360 0.407893 10 1 0 0.027195 -1.036843 1.475337 11 6 0 -1.497576 -0.687451 -0.256084 12 1 0 -1.306522 -1.249440 -1.162723 13 1 0 -1.996794 -1.254673 0.519919 14 6 0 -1.500980 0.679676 -0.256347 15 1 0 -2.003905 1.244598 0.518997 16 1 0 -1.312819 1.242143 -1.163340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422829 0.000000 3 H 1.089987 2.158788 0.000000 4 H 2.158775 1.090000 2.440387 0.000000 5 C 1.368605 2.428984 2.138538 3.388236 0.000000 6 H 2.142150 3.414241 2.485779 4.278118 1.081729 7 H 2.154379 2.755116 3.098430 3.828702 1.085916 8 C 2.428956 1.368530 3.388211 2.138482 2.830220 9 H 3.414184 2.142116 4.278073 2.485787 3.902463 10 H 2.755098 2.154345 3.828673 3.098421 2.654398 11 C 3.066975 2.731887 3.902636 3.449282 2.914951 12 H 3.327783 2.744046 3.982189 3.127034 3.567631 13 H 3.863700 3.372752 4.806626 4.124316 3.565738 14 C 2.731253 3.067084 3.448384 3.902690 2.151305 15 H 3.372587 3.864417 4.123626 4.807186 2.376078 16 H 2.743521 3.327578 3.126091 3.981689 2.382762 6 7 8 9 10 6 H 0.000000 7 H 1.811680 0.000000 8 C 3.902574 2.654408 0.000000 9 H 4.967649 3.685010 1.081702 0.000000 10 H 3.685059 2.072870 1.085883 1.811683 0.000000 11 C 3.675790 2.876713 2.152410 2.593393 2.333414 12 H 4.335157 3.734543 2.383053 2.533192 2.963673 13 H 4.356920 3.198805 2.376714 2.564642 2.248734 14 C 2.592364 2.333104 2.915923 3.676610 2.877583 15 H 2.563487 2.249245 3.567501 4.358578 3.200769 16 H 2.533240 2.964118 3.568194 4.335375 3.735242 11 12 13 14 15 11 C 0.000000 12 H 1.083664 0.000000 13 H 1.083116 1.818733 0.000000 14 C 1.367131 2.140285 2.142458 0.000000 15 H 2.142413 3.087839 2.499281 1.083157 0.000000 16 H 2.140230 2.491592 3.087924 1.083702 1.818753 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): 4.3835156 3.8274237 2.4373308 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 143.9255482139 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000891 0.000003 -0.002926 Rot= 0.999999 -0.000004 0.001449 0.000001 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111880684827 A.U. after 18 cycles NFock= 17 Conv=0.27D-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=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.72D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156571 0.002526761 0.000610946 2 6 -0.000123945 -0.002511764 0.000586424 3 1 -0.000229009 -0.000163997 -0.000290199 4 1 -0.000231436 0.000163693 -0.000291425 5 6 0.010080992 0.003852331 0.003841515 6 1 0.000422527 0.000212191 0.000280186 7 1 -0.000493782 -0.000066542 -0.000620928 8 6 0.010043887 -0.003798453 0.003831364 9 1 0.000430284 -0.000216292 0.000288198 10 1 -0.000496351 0.000063589 -0.000615319 11 6 -0.010434242 0.002345324 -0.004152162 12 1 0.000377780 -0.000022775 0.000288778 13 1 0.000446610 -0.000018528 0.000061069 14 6 -0.010473177 -0.002411270 -0.004175831 15 1 0.000466289 0.000021884 0.000065764 16 1 0.000370145 0.000023848 0.000291621 ------------------------------------------------------------------- Cartesian Forces: Max 0.010473177 RMS 0.003361235 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 = 0.000025052 at pt 18 Maximum DWI gradient std dev = 0.036439849 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 0.26113 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229371 0.719453 -0.277026 2 6 0 1.233580 -0.712607 -0.277262 3 1 0 1.807308 1.222863 -1.052275 4 1 0 1.814408 -1.212338 -1.052738 5 6 0 0.383167 1.421998 0.524368 6 1 0 0.246614 2.489065 0.414598 7 1 0 0.010862 1.033990 1.467417 8 6 0 0.391674 -1.420387 0.524000 9 1 0 0.261095 -2.488133 0.413716 10 1 0 0.016984 -1.034872 1.467104 11 6 0 -1.514875 -0.682496 -0.262947 12 1 0 -1.299633 -1.251505 -1.159527 13 1 0 -1.990334 -1.256718 0.522479 14 6 0 -1.518328 0.674601 -0.263241 15 1 0 -1.997247 1.246694 0.521675 16 1 0 -1.306060 1.244246 -1.160148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432066 0.000000 3 H 1.090157 2.162371 0.000000 4 H 2.162364 1.090163 2.435211 0.000000 5 C 1.360831 2.433588 2.133925 3.387542 0.000000 6 H 2.139084 3.421034 2.488121 4.279187 1.081355 7 H 2.150994 2.754913 3.100279 3.827525 1.085588 8 C 2.433576 1.360801 3.387540 2.133907 2.842398 9 H 3.421007 2.139082 4.279181 2.488156 3.913601 10 H 2.754910 2.150994 3.827518 3.100295 2.656888 11 C 3.081646 2.748657 3.910285 3.462460 2.941313 12 H 3.325559 2.736050 3.973295 3.116118 3.579795 13 H 3.861471 3.365897 4.801067 4.118172 3.578970 14 C 2.748099 3.081808 3.461649 3.910368 2.189660 15 H 3.365556 3.862046 4.117344 4.801493 2.386862 16 H 2.735639 3.325436 3.115309 3.972866 2.392212 6 7 8 9 10 6 H 0.000000 7 H 1.811422 0.000000 8 C 3.913672 2.656882 0.000000 9 H 4.977219 3.684868 1.081339 0.000000 10 H 3.684919 2.068871 1.085569 1.811404 0.000000 11 C 3.690625 2.875475 2.190593 2.621501 2.337485 12 H 4.342880 3.720446 2.392343 2.537757 2.946116 13 H 4.364226 3.185128 2.387625 2.568491 2.229542 14 C 2.620451 2.337255 2.942250 3.691545 2.876383 15 H 2.567073 2.229837 3.580541 4.365856 3.186928 16 H 2.537754 2.946623 3.580352 4.343233 3.721193 11 12 13 14 15 11 C 0.000000 12 H 1.083492 0.000000 13 H 1.082906 1.818306 0.000000 14 C 1.357102 2.135659 2.137788 0.000000 15 H 2.137777 3.090971 2.503422 1.082934 0.000000 16 H 2.135628 2.495759 3.091001 1.083511 1.818317 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): 4.3607192 3.7812543 2.4149376 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 143.7310236041 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000363 0.000001 -0.000112 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109547813300 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.81D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.59D-08 Max=9.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.50D-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 -0.000050700 0.003473733 0.000852532 2 6 -0.000038269 -0.003474338 0.000850195 3 1 -0.000275415 -0.000219431 -0.000430216 4 1 -0.000277272 0.000217748 -0.000429940 5 6 0.015321306 0.005931761 0.005800049 6 1 0.000832641 0.000405272 0.000506131 7 1 -0.000632017 -0.000052825 -0.000721149 8 6 0.015316369 -0.005834882 0.005777541 9 1 0.000836508 -0.000401022 0.000507890 10 1 -0.000633566 0.000050035 -0.000721429 11 6 -0.016005621 0.003334319 -0.006354877 12 1 0.000383345 -0.000083219 0.000287679 13 1 0.000431376 -0.000087939 0.000078629 14 6 -0.016023551 -0.003433032 -0.006369032 15 1 0.000435782 0.000088513 0.000079590 16 1 0.000379084 0.000085306 0.000286407 ------------------------------------------------------------------- Cartesian Forces: Max 0.016023551 RMS 0.005110314 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 = 0.000017180 at pt 45 Maximum DWI gradient std dev = 0.020873488 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52229 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229338 0.723238 -0.276060 2 6 0 1.233563 -0.716391 -0.276300 3 1 0 1.804304 1.220280 -1.057872 4 1 0 1.811384 -1.209775 -1.058330 5 6 0 0.400130 1.428534 0.530615 6 1 0 0.258883 2.494727 0.421686 7 1 0 0.003024 1.033325 1.460156 8 6 0 0.408636 -1.426817 0.530224 9 1 0 0.273412 -2.493730 0.420819 10 1 0 0.009129 -1.034244 1.459837 11 6 0 -1.532586 -0.678718 -0.269958 12 1 0 -1.295575 -1.253282 -1.157258 13 1 0 -1.986522 -1.258518 0.523819 14 6 0 -1.536052 0.670715 -0.270268 15 1 0 -1.993408 1.248509 0.523036 16 1 0 -1.302051 1.246040 -1.157891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439635 0.000000 3 H 1.090352 2.165016 0.000000 4 H 2.165009 1.090357 2.430066 0.000000 5 C 1.354900 2.438529 2.130344 3.387781 0.000000 6 H 2.137009 3.427603 2.490308 4.280659 1.081010 7 H 2.148127 2.755178 3.101617 3.826805 1.085325 8 C 2.438521 1.354877 3.387782 2.130332 2.855364 9 H 3.427582 2.137007 4.280658 2.490337 3.925846 10 H 2.755175 2.148124 3.826799 3.101629 2.661130 11 C 3.097377 2.766413 3.919419 3.476448 2.969313 12 H 3.325406 2.731461 3.967069 3.108838 3.593949 13 H 3.861207 3.361999 4.797557 4.114567 3.593940 14 C 2.765896 3.097558 3.475676 3.919518 2.228117 15 H 3.361631 3.861750 4.113720 4.797950 2.400311 16 H 2.731095 3.325308 3.108072 3.966664 2.404533 6 7 8 9 10 6 H 0.000000 7 H 1.810961 0.000000 8 C 3.925903 2.661127 0.000000 9 H 4.988478 3.686929 1.080998 0.000000 10 H 3.686973 2.067578 1.085311 1.810940 0.000000 11 C 3.709244 2.877931 2.228966 2.651994 2.344243 12 H 4.353961 3.710228 2.404589 2.547697 2.932476 13 H 4.374829 3.176093 2.401072 2.577529 2.215638 14 C 2.650965 2.344058 2.970226 3.710185 2.878842 15 H 2.576072 2.215907 3.595447 4.376445 3.177847 16 H 2.547705 2.933026 3.594489 4.354341 3.710982 11 12 13 14 15 11 C 0.000000 12 H 1.083328 0.000000 13 H 1.082732 1.817541 0.000000 14 C 1.349438 2.132216 2.134347 0.000000 15 H 2.134338 3.093431 2.507037 1.082752 0.000000 16 H 2.132197 2.499330 3.093454 1.083342 1.817553 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): 4.3353569 3.7316408 2.3907629 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 143.4975709146 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000378 0.000001 -0.000093 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) = 0.106585030822 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=4.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.12D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=2.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.65D-08 Max=5.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.78D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.31D-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 0.000409446 0.003233951 0.000642730 2 6 0.000421339 -0.003231264 0.000639753 3 1 -0.000228840 -0.000235163 -0.000448401 4 1 -0.000230619 0.000233549 -0.000447936 5 6 0.017285332 0.007055569 0.006940537 6 1 0.001224922 0.000542482 0.000698280 7 1 -0.000504448 0.000054548 -0.000663935 8 6 0.017286423 -0.006948857 0.006918165 9 1 0.001228925 -0.000535845 0.000699244 10 1 -0.000505342 -0.000056791 -0.000664431 11 6 -0.018569346 0.002788856 -0.007346689 12 1 0.000182389 -0.000094085 0.000200725 13 1 0.000203088 -0.000098974 -0.000003405 14 6 -0.018587268 -0.002902090 -0.007362325 15 1 0.000205339 0.000099440 -0.000002035 16 1 0.000178659 0.000094674 0.000199724 ------------------------------------------------------------------- Cartesian Forces: Max 0.018587268 RMS 0.005836853 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 = 0.000010761 at pt 45 Maximum DWI gradient std dev = 0.011171139 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78346 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229795 0.726235 -0.275446 2 6 0 1.234030 -0.719385 -0.275688 3 1 0 1.802206 1.217783 -1.062883 4 1 0 1.809267 -1.207294 -1.063335 5 6 0 0.416827 1.435328 0.537227 6 1 0 0.274369 2.501222 0.430180 7 1 0 -0.002110 1.034189 1.454239 8 6 0 0.425336 -1.433508 0.536815 9 1 0 0.288942 -2.500141 0.429320 10 1 0 0.003986 -1.035132 1.453914 11 6 0 -1.550571 -0.676036 -0.277055 12 1 0 -1.294575 -1.254781 -1.156100 13 1 0 -1.985872 -1.260050 0.523770 14 6 0 -1.554052 0.667924 -0.277379 15 1 0 -1.992742 1.250040 0.523001 16 1 0 -1.301092 1.247538 -1.156744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445626 0.000000 3 H 1.090565 2.166823 0.000000 4 H 2.166816 1.090569 2.425088 0.000000 5 C 1.350617 2.443653 2.127664 3.388826 0.000000 6 H 2.135726 3.433877 2.492135 4.282475 1.080687 7 H 2.145749 2.756032 3.102446 3.826685 1.085049 8 C 2.443647 1.350600 3.388828 2.127656 2.868848 9 H 3.433860 2.135725 4.282476 2.492160 3.939024 10 H 2.756030 2.145746 3.826681 3.102454 2.667193 11 C 3.113968 2.784939 3.930037 3.491272 2.998593 12 H 3.327524 2.730498 3.963877 3.105591 3.610116 13 H 3.863235 3.361432 4.796526 4.113972 3.610845 14 C 2.784458 3.114166 3.490534 3.930151 2.266463 15 H 3.361047 3.863754 4.113113 4.796898 2.416724 16 H 2.730171 3.327445 3.104860 3.963491 2.419927 6 7 8 9 10 6 H 0.000000 7 H 1.810338 0.000000 8 C 3.939069 2.667191 0.000000 9 H 5.001384 3.691431 1.080677 0.000000 10 H 3.691468 2.069330 1.085039 1.810316 0.000000 11 C 3.731696 2.884437 2.267235 2.685169 2.354113 12 H 4.368688 3.704555 2.419917 2.563592 2.923471 13 H 4.389148 3.172478 2.417474 2.592590 2.208006 14 C 2.684166 2.353970 2.999484 3.732651 2.885351 15 H 2.591113 2.208260 3.612301 4.390753 3.174198 16 H 2.563616 2.924056 3.610638 4.369085 3.705313 11 12 13 14 15 11 C 0.000000 12 H 1.083145 0.000000 13 H 1.082534 1.816559 0.000000 14 C 1.343964 2.129853 2.131992 0.000000 15 H 2.131988 3.095311 2.510099 1.082551 0.000000 16 H 2.129843 2.502328 3.095327 1.083155 1.816571 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): 4.3080015 3.6791470 2.3651149 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 143.2273630933 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000403 0.000001 -0.000059 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.103402675715 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.20D-05 Max=4.25D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.23D-06 Max=9.92D-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=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-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 0.000799689 0.002657906 0.000420922 2 6 0.000808215 -0.002653221 0.000418470 3 1 -0.000154503 -0.000228273 -0.000408367 4 1 -0.000156126 0.000227023 -0.000407827 5 6 0.017516036 0.007340579 0.007310528 6 1 0.001536943 0.000620081 0.000828828 7 1 -0.000294025 0.000179912 -0.000528477 8 6 0.017521947 -0.007233468 0.007288973 9 1 0.001540808 -0.000611539 0.000829168 10 1 -0.000294278 -0.000181033 -0.000529050 11 6 -0.019248611 0.002031694 -0.007587107 12 1 -0.000074826 -0.000087730 0.000089046 13 1 -0.000078940 -0.000094110 -0.000106183 14 6 -0.019266683 -0.002147686 -0.007601457 15 1 -0.000077623 0.000093099 -0.000105506 16 1 -0.000078023 0.000086764 0.000088037 ------------------------------------------------------------------- Cartesian Forces: Max 0.019266683 RMS 0.005979838 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 = 0.000006172 at pt 34 Maximum DWI gradient std dev = 0.007660909 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04466 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230605 0.728598 -0.275051 2 6 0 1.234848 -0.721744 -0.275295 3 1 0 1.800933 1.215386 -1.067267 4 1 0 1.807977 -1.204908 -1.067713 5 6 0 0.433246 1.442156 0.544002 6 1 0 0.292855 2.508322 0.439832 7 1 0 -0.004733 1.036494 1.449723 8 6 0 0.441762 -1.440237 0.543571 9 1 0 0.307469 -2.507139 0.438974 10 1 0 0.001363 -1.037447 1.449390 11 6 0 -1.568671 -0.674143 -0.284167 12 1 0 -1.296455 -1.256040 -1.156004 13 1 0 -1.988213 -1.261355 0.522439 14 6 0 -1.572167 0.665922 -0.284504 15 1 0 -1.995073 1.251327 0.521677 16 1 0 -1.303007 1.248779 -1.156658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450347 0.000000 3 H 1.090800 2.167981 0.000000 4 H 2.167975 1.090803 2.420304 0.000000 5 C 1.347514 2.448729 2.125601 3.390348 0.000000 6 H 2.134913 3.439780 2.493458 4.284433 1.080403 7 H 2.143760 2.757472 3.102849 3.827177 1.084767 8 C 2.448726 1.347501 3.390351 2.125596 2.882406 9 H 3.439768 2.134912 4.284435 2.493478 3.952693 10 H 2.757471 2.143757 3.827176 3.102854 2.674824 11 C 3.131088 2.803937 3.941801 3.506766 3.028574 12 H 3.331800 2.732876 3.963537 3.106108 3.627967 13 H 3.867388 3.363879 4.797816 4.116167 3.629449 14 C 2.803489 3.131299 3.506057 3.941928 2.304484 15 H 3.363484 3.867889 4.115301 4.798171 2.435909 16 H 2.732583 3.331736 3.105406 3.963169 2.438076 6 7 8 9 10 6 H 0.000000 7 H 1.809617 0.000000 8 C 3.952728 2.674821 0.000000 9 H 5.015483 3.698165 1.080396 0.000000 10 H 3.698196 2.073950 1.084758 1.809596 0.000000 11 C 3.757331 2.894574 2.305188 2.720792 2.366900 12 H 4.386687 3.703252 2.438008 2.584913 2.918937 13 H 4.406876 3.173982 2.436642 2.613255 2.206306 14 C 2.719818 2.366795 3.029443 3.758293 2.895488 15 H 2.611772 2.206554 3.630863 4.408470 3.175673 16 H 2.584958 2.919555 3.628471 4.387094 3.704011 11 12 13 14 15 11 C 0.000000 12 H 1.082961 0.000000 13 H 1.082334 1.815415 0.000000 14 C 1.340070 2.128254 2.130410 0.000000 15 H 2.130408 3.096703 2.512691 1.082348 0.000000 16 H 2.128249 2.504827 3.096715 1.082969 1.815426 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): 4.2798468 3.6248652 2.3385905 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 142.9304771415 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000422 0.000001 -0.000025 Rot= 1.000000 0.000000 -0.000054 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) = 0.100222451514 A.U. after 13 cycles NFock= 12 Conv=0.36D-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=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.86D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-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=5.85D-09 Max=3.23D-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 0.001058230 0.002061837 0.000274438 2 6 0.001063640 -0.002055787 0.000272324 3 1 -0.000082013 -0.000211867 -0.000346197 4 1 -0.000083461 0.000211030 -0.000345670 5 6 0.016863800 0.007094202 0.007180237 6 1 0.001749265 0.000644052 0.000896635 7 1 -0.000088294 0.000288654 -0.000377915 8 6 0.016872441 -0.006991973 0.007160637 9 1 0.001752829 -0.000634191 0.000896548 10 1 -0.000087955 -0.000288681 -0.000378564 11 6 -0.018860789 0.001392040 -0.007398648 12 1 -0.000307038 -0.000075426 -0.000013726 13 1 -0.000331918 -0.000083126 -0.000197225 14 6 -0.018877795 -0.001504730 -0.007411184 15 1 -0.000331157 0.000080845 -0.000196962 16 1 -0.000309784 0.000073121 -0.000014728 ------------------------------------------------------------------- Cartesian Forces: Max 0.018877795 RMS 0.005805600 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= -0.0001530913 Current lowest Hessian eigenvalue = 0.0000210486 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003509 at pt 34 Maximum DWI gradient std dev = 0.005494246 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30589 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231674 0.730461 -0.274775 2 6 0 1.235922 -0.723601 -0.275021 3 1 0 1.800374 1.213082 -1.071047 4 1 0 1.807403 -1.202612 -1.071486 5 6 0 0.449402 1.448867 0.550803 6 1 0 0.313979 2.515794 0.450357 7 1 0 -0.005169 1.040072 1.446537 8 6 0 0.457927 -1.446850 0.550354 9 1 0 0.328633 -2.514492 0.449496 10 1 0 0.000932 -1.041022 1.446196 11 6 0 -1.586795 -0.672799 -0.291250 12 1 0 -1.300871 -1.257095 -1.156858 13 1 0 -1.993224 -1.262472 0.519999 14 6 0 -1.590305 0.664470 -0.291598 15 1 0 -2.000079 1.252413 0.519240 16 1 0 -1.307455 1.249802 -1.157522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454068 0.000000 3 H 1.091051 2.168642 0.000000 4 H 2.168636 1.091054 2.415704 0.000000 5 C 1.345227 2.453613 2.123939 3.392098 0.000000 6 H 2.134337 3.445262 2.494213 4.286358 1.080167 7 H 2.142091 2.759459 3.102926 3.828249 1.084476 8 C 2.453611 1.345217 3.392101 2.123935 2.895730 9 H 3.445254 2.134336 4.286360 2.494228 3.966493 10 H 2.759460 2.142089 3.828249 3.102929 2.683730 11 C 3.148520 2.823220 3.954433 3.522789 3.058858 12 H 3.337999 2.738169 3.965711 3.109923 3.647162 13 H 3.873425 3.368950 4.801165 4.120822 3.649484 14 C 2.822802 3.148742 3.522105 3.954572 2.342077 15 H 3.368549 3.873910 4.119952 4.801507 2.457549 16 H 2.737907 3.337947 3.109249 3.965359 2.458566 6 7 8 9 10 6 H 0.000000 7 H 1.808863 0.000000 8 C 3.966519 2.683726 0.000000 9 H 5.030308 3.706811 1.080161 0.000000 10 H 3.706837 2.081104 1.084469 1.808843 0.000000 11 C 3.785504 2.907812 2.342721 2.758515 2.382265 12 H 4.407445 3.705872 2.458445 2.610882 2.918436 13 H 4.427565 3.180023 2.458263 2.638853 2.209873 14 C 2.757571 2.382194 3.059708 3.786469 2.908723 15 H 2.637373 2.210121 3.650861 4.429147 3.181689 16 H 2.610949 2.919085 3.647650 4.407857 3.706630 11 12 13 14 15 11 C 0.000000 12 H 1.082788 0.000000 13 H 1.082139 1.814175 0.000000 14 C 1.337273 2.127171 2.129352 0.000000 15 H 2.129352 3.097713 2.514895 1.082151 0.000000 16 H 2.127170 2.506906 3.097722 1.082794 1.814184 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): 4.2517597 3.5696206 2.3116276 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 142.6154837007 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000435 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971619485681E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-06 Max=6.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-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 0.001206043 0.001554435 0.000203933 2 6 0.001209045 -0.001547596 0.000202048 3 1 -0.000022881 -0.000192366 -0.000281858 4 1 -0.000024165 0.000191898 -0.000281390 5 6 0.015787009 0.006553348 0.006762805 6 1 0.001862546 0.000626481 0.000910465 7 1 0.000077117 0.000366988 -0.000242514 8 6 0.015796995 -0.006458462 0.006745661 9 1 0.001865690 -0.000615885 0.000910100 10 1 0.000077924 -0.000366142 -0.000243214 11 6 -0.017901952 0.000932713 -0.006979843 12 1 -0.000482243 -0.000062237 -0.000094286 13 1 -0.000525053 -0.000071010 -0.000263147 14 6 -0.017916861 -0.001038897 -0.006990368 15 1 -0.000524624 0.000067772 -0.000263137 16 1 -0.000484591 0.000058962 -0.000095256 ------------------------------------------------------------------- Cartesian Forces: Max 0.017916861 RMS 0.005467159 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 = 0.000001977 at pt 34 Maximum DWI gradient std dev = 0.004120079 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56714 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232948 0.731934 -0.274547 2 6 0 1.237198 -0.725067 -0.274795 3 1 0 1.800411 1.210861 -1.074286 4 1 0 1.807424 -1.200394 -1.074719 5 6 0 0.465319 1.455364 0.557546 6 1 0 0.337300 2.523419 0.461468 7 1 0 -0.003783 1.044715 1.444537 8 6 0 0.473855 -1.453252 0.557081 9 1 0 0.351991 -2.521985 0.460601 10 1 0 0.002330 -1.045652 1.444187 11 6 0 -1.604900 -0.671829 -0.298278 12 1 0 -1.307417 -1.257983 -1.158521 13 1 0 -2.000530 -1.263437 0.516647 14 6 0 -1.608424 0.663393 -0.298636 15 1 0 -2.007381 1.253335 0.515888 16 1 0 -1.314029 1.250646 -1.159196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457007 0.000000 3 H 1.091315 2.168920 0.000000 4 H 2.168915 1.091317 2.411266 0.000000 5 C 1.343497 2.458225 2.122529 3.393905 0.000000 6 H 2.133851 3.450298 2.494402 4.288114 1.079981 7 H 2.140697 2.761931 3.102771 3.829835 1.084178 8 C 2.458224 1.343489 3.393908 2.122526 2.908629 9 H 3.450293 2.133850 4.288117 2.494413 3.980145 10 H 2.761934 2.140695 3.829838 3.102773 2.693618 11 C 3.166148 2.842693 3.967726 3.539237 3.089206 12 H 3.345838 2.745913 3.969998 3.116501 3.667388 13 H 3.881092 3.376256 4.806285 4.127583 3.670690 14 C 2.842301 3.166378 3.538575 3.967874 2.379218 15 H 3.375852 3.881565 4.126711 4.806616 2.481290 16 H 2.745680 3.345798 3.115851 3.969660 2.480966 6 7 8 9 10 6 H 0.000000 7 H 1.808128 0.000000 8 C 3.980163 2.693613 0.000000 9 H 5.045426 3.716995 1.079977 0.000000 10 H 3.717016 2.090376 1.084173 1.808110 0.000000 11 C 3.815621 2.923611 2.379807 2.797928 2.399816 12 H 4.430402 3.711844 2.480796 2.640624 2.921406 13 H 4.450705 3.189912 2.481984 2.668603 2.217929 14 C 2.797016 2.399777 3.090036 3.816583 2.924516 15 H 2.667134 2.218179 3.672035 4.452274 3.191555 16 H 2.640718 2.922085 3.667860 4.430814 3.712599 11 12 13 14 15 11 C 0.000000 12 H 1.082631 0.000000 13 H 1.081955 1.812905 0.000000 14 C 1.335226 2.126427 2.128640 0.000000 15 H 2.128641 3.098437 2.516782 1.081965 0.000000 16 H 2.126428 2.508637 3.098443 1.082635 1.812912 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): 4.2243188 3.5139877 2.2845217 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 142.2890447165 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942832753171E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.20D-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=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.74D-09 Max=4.32D-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 0.001282887 0.001153290 0.000184606 2 6 0.001284203 -0.001146041 0.000182878 3 1 0.000020510 -0.000172631 -0.000224609 4 1 0.000019368 0.000172458 -0.000224219 5 6 0.014526442 0.005878516 0.006205231 6 1 0.001889000 0.000580307 0.000883237 7 1 0.000195970 0.000413311 -0.000133216 8 6 0.014536865 -0.005791942 0.006190632 9 1 0.001891663 -0.000569490 0.000882704 10 1 0.000197110 -0.000411851 -0.000133931 11 6 -0.016662960 0.000620965 -0.006448541 12 1 -0.000596588 -0.000050038 -0.000150440 13 1 -0.000655420 -0.000059434 -0.000302859 14 6 -0.016675305 -0.000719153 -0.006457138 15 1 -0.000655173 0.000055567 -0.000302980 16 1 -0.000598572 0.000046164 -0.000151355 ------------------------------------------------------------------- Cartesian Forces: Max 0.016675305 RMS 0.005051758 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 = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003253238 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82842 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234401 0.733102 -0.274321 2 6 0 1.238652 -0.726227 -0.274571 3 1 0 1.800930 1.208709 -1.077069 4 1 0 1.807929 -1.198243 -1.077497 5 6 0 0.481028 1.461594 0.564188 6 1 0 0.362356 2.531009 0.472914 7 1 0 -0.000901 1.050206 1.443559 8 6 0 0.489575 -1.459388 0.563707 9 1 0 0.377081 -2.529433 0.472039 10 1 0 0.005228 -1.051124 1.443200 11 6 0 -1.622981 -0.671116 -0.305239 12 1 0 -1.315703 -1.258732 -1.160854 13 1 0 -2.009780 -1.264273 0.512569 14 6 0 -1.626517 0.662574 -0.305606 15 1 0 -2.016629 1.254118 0.511807 16 1 0 -1.322339 1.251341 -1.161540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459335 0.000000 3 H 1.091587 2.168902 0.000000 4 H 2.168898 1.091589 2.406963 0.000000 5 C 1.342151 2.462533 2.121277 3.395663 0.000000 6 H 2.133375 3.454882 2.494076 4.289612 1.079844 7 H 2.139542 2.764810 3.102465 3.831855 1.083877 8 C 2.462533 1.342145 3.395666 2.121275 2.920995 9 H 3.454879 2.133374 4.289615 2.494084 3.993444 10 H 2.764816 2.139540 3.831860 3.102465 2.704218 11 C 3.183931 2.862328 3.981536 3.556035 3.119488 12 H 3.355052 2.755683 3.976014 3.125329 3.688385 13 H 3.890169 3.385468 4.812910 4.136130 3.692850 14 C 2.861958 3.184167 3.555392 3.981692 2.415930 15 H 3.385063 3.890631 4.135256 4.813232 2.506806 16 H 2.755477 3.355021 3.124702 3.975689 2.504891 6 7 8 9 10 6 H 0.000000 7 H 1.807453 0.000000 8 C 3.993457 2.704213 0.000000 9 H 5.060464 3.728343 1.079840 0.000000 10 H 3.728360 2.101339 1.083873 1.807437 0.000000 11 C 3.847166 2.941494 2.416471 2.838618 2.419196 12 H 4.455021 3.720600 2.504676 2.673301 2.927295 13 H 4.475798 3.202991 2.507481 2.701736 2.229745 14 C 2.837738 2.419187 3.120300 3.848122 2.942392 15 H 2.700284 2.230000 3.694166 4.477353 3.204611 16 H 2.673423 2.928003 3.688843 4.455431 3.721351 11 12 13 14 15 11 C 0.000000 12 H 1.082492 0.000000 13 H 1.081785 1.811661 0.000000 14 C 1.333694 2.125904 2.128154 0.000000 15 H 2.128156 3.098952 2.518400 1.081793 0.000000 16 H 2.125906 2.510081 3.098956 1.082494 1.811667 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): 4.1978761 3.4583287 2.2574527 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 141.9559121619 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000445 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916176690557E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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=5.69D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.20D-09 Max=4.04D-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 0.001320447 0.000847333 0.000193860 2 6 0.001320658 -0.000839880 0.000192266 3 1 0.000049646 -0.000153725 -0.000177479 4 1 0.000048630 0.000153772 -0.000177176 5 6 0.013210091 0.005165855 0.005596434 6 1 0.001845447 0.000516917 0.000827813 7 1 0.000274632 0.000431501 -0.000050505 8 6 0.013220341 -0.005087742 0.005584231 9 1 0.001847618 -0.000506324 0.000827202 10 1 0.000275986 -0.000429652 -0.000051205 11 6 -0.015310532 0.000412627 -0.005873146 12 1 -0.000658667 -0.000039416 -0.000184985 13 1 -0.000731933 -0.000048821 -0.000320638 14 6 -0.015320277 -0.000502298 -0.005880029 15 1 -0.000731767 0.000044605 -0.000320821 16 1 -0.000660319 0.000035250 -0.000185822 ------------------------------------------------------------------- Cartesian Forces: Max 0.015320277 RMS 0.004608725 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 = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002727780 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08970 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236035 0.734030 -0.274065 2 6 0 1.240286 -0.727146 -0.274317 3 1 0 1.801834 1.206618 -1.079483 4 1 0 1.808819 -1.196149 -1.079907 5 6 0 0.496559 1.467528 0.570709 6 1 0 0.388694 2.538409 0.484480 7 1 0 0.003225 1.056343 1.443455 8 6 0 0.505118 -1.465230 0.570214 9 1 0 0.403450 -2.536684 0.483596 10 1 0 0.009374 -1.057233 1.443086 11 6 0 -1.641052 -0.670582 -0.312130 12 1 0 -1.325394 -1.259364 -1.163730 13 1 0 -2.020680 -1.264997 0.507918 14 6 0 -1.644598 0.661935 -0.312505 15 1 0 -2.027527 1.254779 0.507154 16 1 0 -1.332053 1.251912 -1.164427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461182 0.000000 3 H 1.091863 2.168656 0.000000 4 H 2.168653 1.091865 2.402777 0.000000 5 C 1.341077 2.466534 2.120130 3.397313 0.000000 6 H 2.132876 3.459022 2.493314 4.290803 1.079749 7 H 2.138593 2.768012 3.102063 3.834220 1.083576 8 C 2.466535 1.341072 3.397315 2.120128 2.932770 9 H 3.459020 2.132875 4.290805 2.493319 4.006241 10 H 2.768019 2.138592 3.834226 3.102063 2.715291 11 C 3.201877 2.882142 3.995770 3.573137 3.149651 12 H 3.365419 2.767133 3.983431 3.135970 3.709950 13 H 3.900487 3.396333 4.820823 4.146202 3.715794 14 C 2.881792 3.202118 3.572510 3.995932 2.452264 15 H 3.395927 3.900939 4.145327 4.821136 2.533833 16 H 2.766952 3.365396 3.135365 3.983117 2.530021 6 7 8 9 10 6 H 0.000000 7 H 1.806859 0.000000 8 C 4.006249 2.715285 0.000000 9 H 5.075114 3.740501 1.079746 0.000000 10 H 3.740515 2.113584 1.083573 1.806846 0.000000 11 C 3.879701 2.961080 2.452763 2.880191 2.440121 12 H 4.480823 3.731640 2.529766 2.708159 2.935635 13 H 4.502391 3.218701 2.534488 2.737551 2.244733 14 C 2.879343 2.440138 3.150445 3.880649 2.961969 15 H 2.736118 2.244992 3.717085 4.503931 3.220300 16 H 2.708309 2.936369 3.710396 4.481228 3.732385 11 12 13 14 15 11 C 0.000000 12 H 1.082370 0.000000 13 H 1.081631 1.810486 0.000000 14 C 1.332522 2.125527 2.127815 0.000000 15 H 2.127817 3.099316 2.519785 1.081637 0.000000 16 H 2.125529 2.511285 3.099318 1.082372 1.810490 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): 4.1726354 3.4028521 2.2305205 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 141.6193173704 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000439 0.000001 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) = 0.891783583560E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.42D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.32D-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 0.001338957 0.000618836 0.000216370 2 6 0.001338499 -0.000611287 0.000214888 3 1 0.000067291 -0.000135921 -0.000140408 4 1 0.000066380 0.000136120 -0.000140185 5 6 0.011906248 0.004467832 0.004985997 6 1 0.001749253 0.000445400 0.000755053 7 1 0.000322919 0.000427168 0.000009628 8 6 0.011915927 -0.004397938 0.004975926 9 1 0.001750958 -0.000435352 0.000754422 10 1 0.000324377 -0.000425094 0.000008975 11 6 -0.013938870 0.000273146 -0.005292739 12 1 -0.000680579 -0.000030487 -0.000202336 13 1 -0.000766670 -0.000039293 -0.000322069 14 6 -0.013946246 -0.000354334 -0.005298176 15 1 -0.000766525 0.000034942 -0.000322259 16 1 -0.000681919 0.000026261 -0.000203086 ------------------------------------------------------------------- Cartesian Forces: Max 0.013946246 RMS 0.004165553 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442922 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35100 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237867 0.734770 -0.273759 2 6 0 1.242117 -0.727875 -0.274013 3 1 0 1.803041 1.204582 -1.081612 4 1 0 1.810012 -1.194109 -1.082033 5 6 0 0.511938 1.473148 0.577101 6 1 0 0.415881 2.545495 0.495992 7 1 0 0.008424 1.062933 1.444103 8 6 0 0.520510 -1.470761 0.576594 9 1 0 0.430664 -2.543614 0.495098 10 1 0 0.014596 -1.063790 1.443725 11 6 0 -1.659143 -0.670178 -0.318953 12 1 0 -1.336223 -1.259899 -1.167040 13 1 0 -2.033005 -1.265618 0.502815 14 6 0 -1.662697 0.661425 -0.319335 15 1 0 -2.039849 1.255331 0.502048 16 1 0 -1.342902 1.252380 -1.167748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462651 0.000000 3 H 1.092141 2.168235 0.000000 4 H 2.168232 1.092142 2.398701 0.000000 5 C 1.340201 2.470235 2.119057 3.398821 0.000000 6 H 2.132346 3.462734 2.492206 4.291666 1.079691 7 H 2.137819 2.771446 3.101605 3.836837 1.083280 8 C 2.470236 1.340197 3.398822 2.119055 2.943922 9 H 3.462733 2.132345 4.291667 2.492209 4.018422 10 H 2.771455 2.137819 3.836844 3.101605 2.726617 11 C 3.220029 2.902182 4.010373 3.590519 3.179678 12 H 3.376773 2.779997 3.991985 3.148070 3.731927 13 H 3.911933 3.408673 4.829860 4.157599 3.739398 14 C 2.901849 3.220272 3.589906 4.010539 2.488278 15 H 3.408267 3.912375 4.156724 4.830165 2.562166 16 H 2.779839 3.376758 3.147485 3.991681 2.556104 6 7 8 9 10 6 H 0.000000 7 H 1.806358 0.000000 8 C 4.018427 2.726611 0.000000 9 H 5.089131 3.753143 1.079689 0.000000 10 H 3.753154 2.126732 1.083277 1.806346 0.000000 11 C 3.912852 2.982083 2.488740 2.922283 2.462391 12 H 4.507390 3.744555 2.555813 2.744543 2.946059 13 H 4.530086 3.236604 2.562804 2.775428 2.262458 14 C 2.921466 2.462431 3.180456 3.913789 2.982961 15 H 2.774017 2.262721 3.740665 4.531608 3.238182 16 H 2.744721 2.946818 3.732362 4.507789 3.745295 11 12 13 14 15 11 C 0.000000 12 H 1.082265 0.000000 13 H 1.081492 1.809407 0.000000 14 C 1.331608 2.125247 2.127570 0.000000 15 H 2.127573 3.099569 2.520959 1.081498 0.000000 16 H 2.125250 2.512288 3.099570 1.082266 1.809409 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): 4.1487137 3.3476626 2.2037738 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 141.2813897702 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869675379855E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-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=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=3.08D-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 0.001349818 0.000450640 0.000242723 2 6 0.001348993 -0.000443022 0.000241338 3 1 0.000076261 -0.000119187 -0.000112033 4 1 0.000075448 0.000119484 -0.000111886 5 6 0.010651039 0.003810274 0.004399963 6 1 0.001616292 0.000372512 0.000673309 7 1 0.000349870 0.000405959 0.000052261 8 6 0.010659854 -0.003748175 0.004391747 9 1 0.001617572 -0.000363219 0.000672708 10 1 0.000351354 -0.000403782 0.000051654 11 6 -0.012600483 0.000179052 -0.004729250 12 1 -0.000673779 -0.000023183 -0.000206829 13 1 -0.000770862 -0.000030932 -0.000312270 14 6 -0.012605832 -0.000252073 -0.004733502 15 1 -0.000770707 0.000026600 -0.000312450 16 1 -0.000674838 0.000019053 -0.000207485 ------------------------------------------------------------------- Cartesian Forces: Max 0.012605832 RMS 0.003737276 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 = 0.002327379 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61230 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239927 0.735361 -0.273387 2 6 0 1.244176 -0.728454 -0.273643 3 1 0 1.804486 1.202604 -1.083529 4 1 0 1.811442 -1.192125 -1.083948 5 6 0 0.527186 1.478443 0.583365 6 1 0 0.443513 2.552168 0.507303 7 1 0 0.014598 1.069798 1.445419 8 6 0 0.535771 -1.475966 0.582847 9 1 0 0.458319 -2.550130 0.506399 10 1 0 0.020795 -1.070617 1.445031 11 6 0 -1.677287 -0.669868 -0.325712 12 1 0 -1.347985 -1.260352 -1.170692 13 1 0 -2.046588 -1.266145 0.497351 14 6 0 -1.680847 0.661011 -0.326098 15 1 0 -2.053429 1.255782 0.496581 16 1 0 -1.354681 1.252760 -1.171411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463821 0.000000 3 H 1.092416 2.167683 0.000000 4 H 2.167681 1.092417 2.394739 0.000000 5 C 1.339475 2.473647 2.118046 3.400173 0.000000 6 H 2.131793 3.466039 2.490847 4.292207 1.079663 7 H 2.137189 2.775023 3.101116 3.839615 1.082994 8 C 2.473649 1.339472 3.400174 2.118043 2.954421 9 H 3.466039 2.131792 4.292208 2.490848 4.029896 10 H 2.775032 2.137189 3.839623 3.101115 2.737993 11 C 3.238448 2.922514 4.025317 3.608172 3.209573 12 H 3.389000 2.794085 4.001478 3.161354 3.754195 13 H 3.924442 3.422378 4.839904 4.170178 3.763572 14 C 2.922196 3.238692 3.607571 4.025485 2.524030 15 H 3.421971 3.924874 4.169302 4.840201 2.591656 16 H 2.793948 3.388991 3.160787 4.001181 2.582943 6 7 8 9 10 6 H 0.000000 7 H 1.805949 0.000000 8 C 4.029899 2.737987 0.000000 9 H 5.102319 3.765969 1.079662 0.000000 10 H 3.765979 2.140424 1.082991 1.805939 0.000000 11 C 3.946292 3.004300 2.524460 2.964558 2.485882 12 H 4.534363 3.759026 2.582620 2.781887 2.958305 13 H 4.558533 3.256371 2.592279 2.814828 2.282631 14 C 2.963771 2.485943 3.210334 3.947215 3.005166 15 H 2.813441 2.282896 3.764817 4.560037 3.257928 16 H 2.782094 2.959088 3.754621 4.534754 3.759759 11 12 13 14 15 11 C 0.000000 12 H 1.082175 0.000000 13 H 1.081370 1.808438 0.000000 14 C 1.330884 2.125035 2.127385 0.000000 15 H 2.127387 3.099739 2.521937 1.081375 0.000000 16 H 2.125037 2.513122 3.099740 1.082176 1.808439 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): 4.1261833 3.2928002 2.1772318 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 140.9435127376 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.849804112320E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-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=2.22D-08 Max=1.60D-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 0.001358391 0.000328078 0.000267339 2 6 0.001357378 -0.000320433 0.000266071 3 1 0.000079106 -0.000103400 -0.000090697 4 1 0.000078380 0.000103749 -0.000090609 5 6 0.009463105 0.003204207 0.003851285 6 1 0.001460194 0.000302929 0.000588674 7 1 0.000362333 0.000372830 0.000081938 8 6 0.009470905 -0.003149327 0.003844581 9 1 0.001461109 -0.000294553 0.000588117 10 1 0.000363756 -0.000370614 0.000081418 11 6 -0.011324058 0.000115100 -0.004194585 12 1 -0.000647556 -0.000017360 -0.000202171 13 1 -0.000753553 -0.000023789 -0.000295289 14 6 -0.011327750 -0.000180429 -0.004197894 15 1 -0.000753376 0.000019584 -0.000295447 16 1 -0.000648365 0.000013427 -0.000202731 ------------------------------------------------------------------- Cartesian Forces: Max 0.011327750 RMS 0.003331905 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 = 0.002321173 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87361 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242257 0.735834 -0.272940 2 6 0 1.246504 -0.728914 -0.273197 3 1 0 1.806117 1.200692 -1.085301 4 1 0 1.813059 -1.190205 -1.085719 5 6 0 0.542316 1.483393 0.589500 6 1 0 0.471206 2.558353 0.518294 7 1 0 0.021703 1.076769 1.447348 8 6 0 0.550913 -1.480829 0.588971 9 1 0 0.486032 -2.556156 0.517379 10 1 0 0.027928 -1.077544 1.446950 11 6 0 -1.695520 -0.669630 -0.332408 12 1 0 -1.360524 -1.260738 -1.174611 13 1 0 -2.061310 -1.266585 0.491591 14 6 0 -1.699085 0.660668 -0.332799 15 1 0 -2.068146 1.256140 0.490819 16 1 0 -1.367235 1.253069 -1.175339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464754 0.000000 3 H 1.092686 2.167039 0.000000 4 H 2.167037 1.092687 2.390907 0.000000 5 C 1.338867 2.476779 2.117090 3.401363 0.000000 6 H 2.131231 3.468958 2.489327 4.292448 1.079659 7 H 2.136674 2.778651 3.100612 3.842467 1.082721 8 C 2.476781 1.338864 3.401364 2.117088 2.964235 9 H 3.468959 2.131230 4.292448 2.489326 4.040585 10 H 2.778661 2.136675 3.842475 3.100612 2.749221 11 C 3.257207 2.943217 4.040595 3.626101 3.239342 12 H 3.402026 2.809266 4.011760 3.175611 3.776658 13 H 3.937987 3.437386 4.850879 4.183835 3.788250 14 C 2.942912 3.257451 3.625510 4.040764 2.559569 15 H 3.436978 3.938409 4.182958 4.851168 2.622193 16 H 2.809147 3.402021 3.175060 4.011470 2.610381 6 7 8 9 10 6 H 0.000000 7 H 1.805626 0.000000 8 C 4.040586 2.749215 0.000000 9 H 5.114530 3.778701 1.079658 0.000000 10 H 3.778709 2.154322 1.082719 1.805617 0.000000 11 C 3.979732 3.027589 2.559970 3.006707 2.510534 12 H 4.561426 3.774805 2.610030 2.819700 2.972195 13 H 4.587428 3.277761 2.622802 2.855277 2.305073 14 C 3.005949 2.510613 3.240087 3.980640 3.028443 15 H 2.853913 2.305340 3.789473 4.588914 3.279298 16 H 2.819933 2.972998 3.777074 4.561808 3.775532 11 12 13 14 15 11 C 0.000000 12 H 1.082099 0.000000 13 H 1.081264 1.807586 0.000000 14 C 1.330302 2.124869 2.127235 0.000000 15 H 2.127238 3.099848 2.522735 1.081268 0.000000 16 H 2.124871 2.513816 3.099848 1.082099 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050997 3.2382668 2.1508987 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 140.6065964290 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.832076612669E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.81D-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=1.23D-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 0.001366265 0.000239375 0.000286919 2 6 0.001365191 -0.000231687 0.000285749 3 1 0.000077847 -0.000088460 -0.000074721 4 1 0.000077202 0.000088831 -0.000074682 5 6 0.008351781 0.002653096 0.003345777 6 1 0.001292272 0.000239685 0.000505479 7 1 0.000364834 0.000331881 0.000102131 8 6 0.008358433 -0.002604894 0.003340349 9 1 0.001292881 -0.000232287 0.000504982 10 1 0.000366148 -0.000329681 0.000101686 11 6 -0.010124577 0.000071453 -0.003694896 12 1 -0.000608911 -0.000012818 -0.000191278 13 1 -0.000721548 -0.000017869 -0.000274075 14 6 -0.010126962 -0.000129634 -0.003697462 15 1 -0.000721352 0.000013864 -0.000274209 16 1 -0.000609504 0.000009146 -0.000191748 ------------------------------------------------------------------- Cartesian Forces: Max 0.010126962 RMS 0.002953537 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 = 0.002372964 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13491 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244906 0.736213 -0.272409 2 6 0 1.249151 -0.729279 -0.272669 3 1 0 1.807897 1.198860 -1.086982 4 1 0 1.814826 -1.188364 -1.087398 5 6 0 0.557331 1.487979 0.595507 6 1 0 0.498602 2.563990 0.528863 7 1 0 0.029734 1.083676 1.449855 8 6 0 0.565940 -1.485328 0.594969 9 1 0 0.513444 -2.561637 0.527937 10 1 0 0.035986 -1.084404 1.449448 11 6 0 -1.713880 -0.669447 -0.339043 12 1 0 -1.373720 -1.261067 -1.178729 13 1 0 -2.077085 -1.266946 0.485585 14 6 0 -1.717448 0.660379 -0.339439 15 1 0 -2.083916 1.256413 0.484810 16 1 0 -1.380443 1.253319 -1.179466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465498 0.000000 3 H 1.092946 2.166339 0.000000 4 H 2.166337 1.092947 2.387235 0.000000 5 C 1.338353 2.479632 2.116193 3.402393 0.000000 6 H 2.130675 3.471512 2.487727 4.292425 1.079672 7 H 2.136250 2.782242 3.100109 3.845306 1.082465 8 C 2.479634 1.338350 3.402394 2.116191 2.973319 9 H 3.471513 2.130673 4.292425 2.487726 4.050417 10 H 2.782252 2.136251 3.845314 3.100108 2.760103 11 C 3.276390 2.964378 4.056217 3.644321 3.268986 12 H 3.415808 2.825455 4.022729 3.190682 3.799227 13 H 3.952572 3.453676 4.862742 4.198503 3.813377 14 C 2.964082 3.276632 3.643740 4.056385 2.594931 15 H 3.453266 3.952984 4.197625 4.863021 2.653689 16 H 2.825351 3.415807 3.190146 4.022442 2.638288 6 7 8 9 10 6 H 0.000000 7 H 1.805379 0.000000 8 C 4.050418 2.760096 0.000000 9 H 5.125649 3.791071 1.079671 0.000000 10 H 3.791078 2.168089 1.082463 1.805372 0.000000 11 C 4.012910 3.051849 2.595307 3.048444 2.536321 12 H 4.588303 3.791696 2.637912 2.857547 2.987607 13 H 4.616504 3.300595 2.654287 2.896353 2.329683 14 C 3.047714 2.536414 3.269716 4.013802 3.052690 15 H 2.895013 2.329950 3.814580 4.617970 3.302111 16 H 2.857806 2.988429 3.799633 4.588673 3.792415 11 12 13 14 15 11 C 0.000000 12 H 1.082033 0.000000 13 H 1.081173 1.806848 0.000000 14 C 1.329831 2.124738 2.127107 0.000000 15 H 2.127110 3.099911 2.523368 1.081176 0.000000 16 H 2.124740 2.514395 3.099910 1.082033 1.806848 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): 4.0855171 3.1840472 2.1247732 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 140.2712837356 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000335 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816370311458E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.55D-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=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001372597 0.000175317 0.000299472 2 6 0.001371530 -0.000167591 0.000298396 3 1 0.000074142 -0.000074327 -0.000062621 4 1 0.000073576 0.000074699 -0.000062621 5 6 0.007321422 0.002157197 0.002885639 6 1 0.001121705 0.000184498 0.000426810 7 1 0.000360104 0.000286476 0.000115151 8 6 0.007326870 -0.002115112 0.002881263 9 1 0.001122068 -0.000178092 0.000426378 10 1 0.000361267 -0.000284328 0.000114779 11 6 -0.009009069 0.000041707 -0.003233011 12 1 -0.000562938 -0.000009337 -0.000176383 13 1 -0.000679838 -0.000013109 -0.000250683 14 6 -0.009010456 -0.000093308 -0.003235001 15 1 -0.000679628 0.000009352 -0.000250796 16 1 -0.000563351 0.000005960 -0.000176772 ------------------------------------------------------------------- Cartesian Forces: Max 0.009010456 RMS 0.002604074 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 = 0.002441404 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39622 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247928 0.736518 -0.271791 2 6 0 1.252170 -0.729567 -0.272053 3 1 0 1.809808 1.197131 -1.088613 4 1 0 1.816723 -1.186625 -1.089030 5 6 0 0.572227 1.492170 0.601385 6 1 0 0.525369 2.569039 0.538929 7 1 0 0.038698 1.090353 1.452918 8 6 0 0.580846 -1.489433 0.600838 9 1 0 0.540223 -2.566532 0.537992 10 1 0 0.044978 -1.091027 1.452503 11 6 0 -1.732399 -0.669307 -0.345617 12 1 0 -1.387479 -1.261351 -1.182987 13 1 0 -2.093850 -1.267235 0.479371 14 6 0 -1.735969 0.660133 -0.346017 15 1 0 -2.100675 1.256610 0.478593 16 1 0 -1.394212 1.253520 -1.183733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466091 0.000000 3 H 1.093194 2.165617 0.000000 4 H 2.165615 1.093195 2.383766 0.000000 5 C 1.337915 2.482203 2.115360 3.403265 0.000000 6 H 2.130138 3.473720 2.486124 4.292186 1.079696 7 H 2.135897 2.785704 3.099616 3.848052 1.082229 8 C 2.482205 1.337913 3.403266 2.115358 2.981616 9 H 3.473721 2.130137 4.292185 2.486121 4.059323 10 H 2.785714 2.135898 3.848060 3.099615 2.770433 11 C 3.296080 2.986084 4.072206 3.662861 3.298498 12 H 3.430326 2.842595 4.034314 3.206451 3.821820 13 H 3.968218 3.471250 4.875472 4.214139 3.838902 14 C 2.985798 3.296319 3.662288 4.072372 2.630137 15 H 3.470838 3.968620 4.213259 4.875741 2.686070 16 H 2.842505 3.430326 3.205927 4.034028 2.666548 6 7 8 9 10 6 H 0.000000 7 H 1.805197 0.000000 8 C 4.059323 2.770427 0.000000 9 H 5.135593 3.802818 1.079695 0.000000 10 H 3.802825 2.181389 1.082228 1.805191 0.000000 11 C 4.045592 3.076998 2.630492 3.089505 2.563231 12 H 4.614745 3.809527 2.666151 2.895049 3.004456 13 H 4.645519 3.324722 2.686657 2.937678 2.356400 14 C 3.088802 2.563337 3.299213 4.046467 3.077825 15 H 2.936361 2.356664 3.840085 4.646966 3.326218 16 H 2.895331 3.005292 3.822217 4.615104 3.810238 11 12 13 14 15 11 C 0.000000 12 H 1.081978 0.000000 13 H 1.081097 1.806220 0.000000 14 C 1.329445 2.124634 2.126991 0.000000 15 H 2.126994 3.099940 2.523854 1.081100 0.000000 16 H 2.124635 2.514881 3.099938 1.081977 1.806219 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): 4.0674962 3.1301235 2.0988555 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 139.9380950064 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000290 0.000001 0.000036 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802543785133E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.33D-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=2.39D-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 0.001375045 0.000128995 0.000303948 2 6 0.001374020 -0.000121248 0.000302965 3 1 0.000069339 -0.000061044 -0.000053133 4 1 0.000068848 0.000061406 -0.000053161 5 6 0.006373863 0.001715790 0.002471049 6 1 0.000955821 0.000138042 0.000354860 7 1 0.000349644 0.000239400 0.000122408 8 6 0.006378106 -0.001679275 0.002467532 9 1 0.000955992 -0.000132599 0.000354491 10 1 0.000350629 -0.000237333 0.000122103 11 6 -0.007979923 0.000021604 -0.002809852 12 1 -0.000513295 -0.000006698 -0.000159172 13 1 -0.000632086 -0.000009395 -0.000226528 14 6 -0.007980571 -0.000067187 -0.002811398 15 1 -0.000631872 0.000005913 -0.000226624 16 1 -0.000513561 0.000003630 -0.000159488 ------------------------------------------------------------------- Cartesian Forces: Max 0.007980571 RMS 0.002284180 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 = 0.002496825 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65752 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251381 0.736764 -0.271085 2 6 0 1.255621 -0.729793 -0.271349 3 1 0 1.811847 1.195530 -1.090224 4 1 0 1.818749 -1.185013 -1.090642 5 6 0 0.586987 1.495932 0.607130 6 1 0 0.551207 2.573468 0.548438 7 1 0 0.048599 1.096631 1.456514 8 6 0 0.595616 -1.493111 0.606575 9 1 0 0.566071 -2.570815 0.547491 10 1 0 0.054905 -1.097247 1.456091 11 6 0 -1.751106 -0.669201 -0.352123 12 1 0 -1.401726 -1.261599 -1.187330 13 1 0 -2.111555 -1.267462 0.472980 14 6 0 -1.754677 0.659921 -0.352526 15 1 0 -2.118373 1.256739 0.472200 16 1 0 -1.408465 1.253683 -1.188084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466563 0.000000 3 H 1.093424 2.164905 0.000000 4 H 2.164903 1.093425 2.380554 0.000000 5 C 1.337541 2.484482 2.114600 3.403988 0.000000 6 H 2.129635 3.475598 2.484580 4.291786 1.079726 7 H 2.135600 2.788950 3.099145 3.850628 1.082015 8 C 2.484484 1.337540 3.403989 2.114598 2.989056 9 H 3.475600 2.129634 4.291785 2.484578 4.067238 10 H 2.788959 2.135601 3.850635 3.099145 2.780004 11 C 3.316359 3.008423 4.088601 3.681758 3.327860 12 H 3.445568 2.860652 4.046475 3.222836 3.844352 13 H 3.984958 3.490127 4.889071 4.230721 3.864773 14 C 3.008143 3.316593 3.681191 4.088762 2.665192 15 H 3.489712 3.985349 4.229840 4.889331 2.719263 16 H 2.860572 3.445567 3.222323 4.046189 2.695052 6 7 8 9 10 6 H 0.000000 7 H 1.805067 0.000000 8 C 4.067237 2.779998 0.000000 9 H 5.144304 3.813693 1.079726 0.000000 10 H 3.813699 2.193887 1.082014 1.805061 0.000000 11 C 4.077568 3.102945 2.665527 3.129656 2.591242 12 H 4.640537 3.828133 2.694637 2.931872 3.022658 13 H 4.674263 3.350005 2.719842 2.978919 2.385168 14 C 3.128978 2.591360 3.328558 4.078426 3.103759 15 H 2.977624 2.385429 3.865937 4.675689 3.351481 16 H 2.932176 3.023507 3.844739 4.640882 3.828836 11 12 13 14 15 11 C 0.000000 12 H 1.081931 0.000000 13 H 1.081034 1.805692 0.000000 14 C 1.329127 2.124550 2.126882 0.000000 15 H 2.126885 3.099944 2.524210 1.081036 0.000000 16 H 2.124551 2.515291 3.099942 1.081930 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): 4.0511056 3.0764875 2.0731506 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 139.6075260921 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= 0.000237 0.000001 0.000025 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790444225170E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=9.92D-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 0.001370545 0.000095322 0.000300085 2 6 0.001369578 -0.000087590 0.000299191 3 1 0.000064505 -0.000048735 -0.000045223 4 1 0.000064085 0.000049081 -0.000045270 5 6 0.005509642 0.001328193 0.002101025 6 1 0.000800287 0.000100209 0.000291087 7 1 0.000334269 0.000193011 0.000124714 8 6 0.005512727 -0.001296714 0.002098212 9 1 0.000800319 -0.000095665 0.000290776 10 1 0.000335064 -0.000191048 0.000124468 11 6 -0.007036839 0.000008246 -0.002425261 12 1 -0.000462593 -0.000004708 -0.000140909 13 1 -0.000581045 -0.000006571 -0.000202592 14 6 -0.007036965 -0.000048358 -0.002426467 15 1 -0.000580834 0.000003379 -0.000202672 16 1 -0.000462744 0.000001948 -0.000141164 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036965 RMS 0.001993780 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 = 0.002521287 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91881 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255322 0.736962 -0.270296 2 6 0 1.259559 -0.729969 -0.270563 3 1 0 1.814039 1.194088 -1.091823 4 1 0 1.820927 -1.183559 -1.092243 5 6 0 0.601590 1.499229 0.612736 6 1 0 0.575864 2.577261 0.557362 7 1 0 0.059417 1.102346 1.460603 8 6 0 0.610225 -1.496325 0.612174 9 1 0 0.590732 -2.574467 0.556405 10 1 0 0.065746 -1.102899 1.460173 11 6 0 -1.770023 -0.669124 -0.358553 12 1 0 -1.416391 -1.261818 -1.191707 13 1 0 -2.130154 -1.267634 0.466442 14 6 0 -1.773593 0.659736 -0.358959 15 1 0 -2.136964 1.256810 0.465659 16 1 0 -1.423134 1.253813 -1.192468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466937 0.000000 3 H 1.093634 2.164234 0.000000 4 H 2.164233 1.093635 2.377657 0.000000 5 C 1.337222 2.486456 2.113922 3.404569 0.000000 6 H 2.129174 3.477164 2.483155 4.291287 1.079760 7 H 2.135347 2.791891 3.098709 3.852960 1.081825 8 C 2.486458 1.337221 3.404569 2.113920 2.995566 9 H 3.477165 2.129173 4.291287 2.483152 4.074100 10 H 2.791899 2.135348 3.852967 3.098708 2.788610 11 C 3.337301 3.031469 4.105452 3.701063 3.357037 12 H 3.461526 2.879596 4.059202 3.239791 3.866735 13 H 4.002829 3.510329 4.903562 4.248248 3.890933 14 C 3.031196 3.337529 3.700503 4.105608 2.700080 15 H 3.509911 4.003208 4.247364 4.903811 2.753194 16 H 2.879525 3.461523 3.239287 4.058912 2.723691 6 7 8 9 10 6 H 0.000000 7 H 1.804976 0.000000 8 C 4.074100 2.788604 0.000000 9 H 5.151750 3.823457 1.079760 0.000000 10 H 3.823462 2.205254 1.081824 1.804971 0.000000 11 C 4.108661 3.129582 2.700399 3.168698 2.620300 12 H 4.665495 3.847340 2.723261 2.967741 3.042113 13 H 4.702555 3.376298 2.753764 3.019789 2.415910 14 C 3.168043 2.620426 3.357720 4.109500 3.130382 15 H 3.018516 2.416167 3.892077 4.703960 3.377753 16 H 2.968065 3.042973 3.867110 4.665827 3.848033 11 12 13 14 15 11 C 0.000000 12 H 1.081891 0.000000 13 H 1.080983 1.805255 0.000000 14 C 1.328864 2.124483 2.126777 0.000000 15 H 2.126779 3.099930 2.524453 1.080986 0.000000 16 H 2.124484 2.515640 3.099928 1.081890 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): 4.0364172 3.0231499 2.0476703 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 139.2801030633 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.779913189207E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.99D-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 0.001356003 0.000070637 0.000288424 2 6 0.001355095 -0.000062975 0.000287617 3 1 0.000060418 -0.000037577 -0.000038120 4 1 0.000060066 0.000037909 -0.000038179 5 6 0.004728513 0.000993994 0.001773791 6 1 0.000659230 0.000070325 0.000236258 7 1 0.000314530 0.000149315 0.000122587 8 6 0.004730533 -0.000967037 0.001771552 9 1 0.000659164 -0.000066592 0.000236001 10 1 0.000315138 -0.000147479 0.000122391 11 6 -0.006178013 -0.000000393 -0.002078464 12 1 -0.000412675 -0.000003202 -0.000122526 13 1 -0.000528840 -0.000004473 -0.000179559 14 6 -0.006177780 -0.000034769 -0.002079412 15 1 -0.000528640 0.000001575 -0.000179629 16 1 -0.000412741 0.000000742 -0.000122729 ------------------------------------------------------------------- Cartesian Forces: Max 0.006178013 RMS 0.001732305 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508649 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18011 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259800 0.737122 -0.269431 2 6 0 1.264034 -0.730104 -0.269700 3 1 0 1.816433 1.192833 -1.093400 4 1 0 1.823309 -1.182291 -1.093822 5 6 0 0.616003 1.502027 0.618194 6 1 0 0.599145 2.580412 0.565706 7 1 0 0.071094 1.107348 1.465125 8 6 0 0.624644 -1.499041 0.617625 9 1 0 0.614015 -2.577486 0.564740 10 1 0 0.077444 -1.107833 1.464688 11 6 0 -1.789159 -0.669069 -0.364891 12 1 0 -1.431410 -1.262013 -1.196064 13 1 0 -2.149605 -1.267762 0.459782 14 6 0 -1.792727 0.659572 -0.365301 15 1 0 -2.156407 1.256831 0.458996 16 1 0 -1.438155 1.253918 -1.196831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467232 0.000000 3 H 1.093818 2.163634 0.000000 4 H 2.163633 1.093819 2.375134 0.000000 5 C 1.336949 2.488113 2.113336 3.405019 0.000000 6 H 2.128765 3.478433 2.481895 4.290752 1.079793 7 H 2.135129 2.794451 3.098317 3.854986 1.081660 8 C 2.488115 1.336948 3.405019 2.113334 3.001080 9 H 3.478434 2.128764 4.290751 2.481892 4.079864 10 H 2.794458 2.135130 3.854992 3.098317 2.796063 11 C 3.358964 3.055286 4.122826 3.720842 3.385989 12 H 3.478189 2.899396 4.072504 3.257300 3.888875 13 H 4.021860 3.531877 4.918980 4.266737 3.917323 14 C 3.055017 3.359186 3.720287 4.122975 2.734772 15 H 3.531455 4.022228 4.265851 4.919217 2.787781 16 H 2.899330 3.478181 3.256804 4.072208 2.752352 6 7 8 9 10 6 H 0.000000 7 H 1.804912 0.000000 8 C 4.079863 2.796057 0.000000 9 H 5.157920 3.831900 1.079793 0.000000 10 H 3.831904 2.215190 1.081660 1.804909 0.000000 11 C 4.138736 3.156763 2.735075 3.206480 2.650298 12 H 4.689479 3.866951 2.751910 3.002442 3.062680 13 H 4.730253 3.403435 2.788345 3.060063 2.448502 14 C 3.205847 2.650432 3.386656 4.139556 3.157549 15 H 3.058810 2.448754 3.918448 4.731638 3.404870 16 H 3.002785 3.063548 3.889239 4.689797 3.867634 11 12 13 14 15 11 C 0.000000 12 H 1.081857 0.000000 13 H 1.080945 1.804899 0.000000 14 C 1.328646 2.124430 2.126673 0.000000 15 H 2.126676 3.099905 2.524602 1.080947 0.000000 16 H 2.124431 2.515940 3.099903 1.081856 1.804898 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): 4.0234963 2.9701462 2.0224323 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 138.9563941002 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.770791440641E-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=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001328931 0.000052359 0.000270321 2 6 0.001328094 -0.000044835 0.000269606 3 1 0.000057537 -0.000027765 -0.000031343 4 1 0.000057245 0.000028086 -0.000031406 5 6 0.004029511 0.000712821 0.001486898 6 1 0.000535266 0.000047370 0.000190461 7 1 0.000291011 0.000109979 0.000116519 8 6 0.004030597 -0.000689888 0.001485119 9 1 0.000535137 -0.000044349 0.000190247 10 1 0.000291440 -0.000108287 0.000116368 11 6 -0.005400756 -0.000005762 -0.001768288 12 1 -0.000364801 -0.000002048 -0.000104689 13 1 -0.000477147 -0.000002940 -0.000157930 14 6 -0.005400300 -0.000024945 -0.001769041 15 1 -0.000476961 0.000000330 -0.000157990 16 1 -0.000364803 -0.000000125 -0.000104851 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400756 RMS 0.001498787 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 = 0.002464175 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44140 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264857 0.737252 -0.268499 2 6 0 1.269087 -0.730205 -0.268771 3 1 0 1.819109 1.191791 -1.094923 4 1 0 1.825974 -1.181234 -1.095348 5 6 0 0.630193 1.504302 0.623490 6 1 0 0.620929 2.582930 0.573504 7 1 0 0.083522 1.111517 1.469987 8 6 0 0.638836 -1.501235 0.622915 9 1 0 0.635797 -2.579880 0.572528 10 1 0 0.089888 -1.111929 1.469544 11 6 0 -1.808517 -0.669032 -0.371120 12 1 0 -1.446717 -1.262188 -1.200349 13 1 0 -2.169870 -1.267854 0.453026 14 6 0 -1.812083 0.659426 -0.371532 15 1 0 -2.176662 1.256811 0.452237 16 1 0 -1.453462 1.254003 -1.201123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467463 0.000000 3 H 1.093974 2.163128 0.000000 4 H 2.163127 1.093974 2.373035 0.000000 5 C 1.336716 2.489445 2.112849 3.405349 0.000000 6 H 2.128412 3.479425 2.480837 4.290236 1.079825 7 H 2.134938 2.796566 3.097979 3.856655 1.081520 8 C 2.489447 1.336715 3.405349 2.112848 3.005550 9 H 3.479426 2.128411 4.290235 2.480835 4.084504 10 H 2.796573 2.134939 3.856660 3.097979 2.802214 11 C 3.381389 3.079912 4.140800 3.741173 3.414665 12 H 3.495531 2.920006 4.086410 3.275375 3.910680 13 H 4.042078 3.554783 4.935378 4.286226 3.943889 14 C 3.079648 3.381603 3.740624 4.140941 2.769224 15 H 3.554357 4.042434 4.285338 4.935603 2.822945 16 H 2.919944 3.495516 3.274885 4.086106 2.780914 6 7 8 9 10 6 H 0.000000 7 H 1.804867 0.000000 8 C 4.084503 2.802209 0.000000 9 H 5.162831 3.838860 1.079825 0.000000 10 H 3.838864 2.223455 1.081520 1.804864 0.000000 11 C 4.167706 3.184311 2.769514 3.242912 2.681071 12 H 4.712393 3.886747 2.780462 3.035830 3.084163 13 H 4.757269 3.431237 2.823502 3.099590 2.482766 14 C 3.242300 2.681212 3.415317 4.168508 3.185083 15 H 3.098357 2.483013 3.944995 4.758633 3.432651 16 H 3.036189 3.085036 3.911031 4.712695 3.887419 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080916 1.804613 0.000000 14 C 1.328463 2.124389 2.126573 0.000000 15 H 2.126575 3.099874 2.524674 1.080918 0.000000 16 H 2.124389 2.516200 3.099872 1.081828 1.804612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123873 2.9175384 1.9974565 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 138.6369786668 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.762923236699E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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=8.81D-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 0.001287980 0.000038679 0.000247855 2 6 0.001287210 -0.000031374 0.000247228 3 1 0.000055999 -0.000019463 -0.000024686 4 1 0.000055762 0.000019779 -0.000024750 5 6 0.003410776 0.000483832 0.001237298 6 1 0.000429531 0.000030196 0.000153109 7 1 0.000264482 0.000076264 0.000107156 8 6 0.003411087 -0.000464442 0.001235890 9 1 0.000429363 -0.000027779 0.000152933 10 1 0.000264757 -0.000074734 0.000107040 11 6 -0.004701816 -0.000008916 -0.001493260 12 1 -0.000319765 -0.000001144 -0.000087830 13 1 -0.000427289 -0.000001824 -0.000138055 14 6 -0.004701235 -0.000017803 -0.001493863 15 1 -0.000427120 -0.000000509 -0.000138108 16 1 -0.000319725 -0.000000762 -0.000087958 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701816 RMS 0.001291894 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 = 0.002401137 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70269 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270518 0.737358 -0.267510 2 6 0 1.274744 -0.730279 -0.267784 3 1 0 1.822172 1.190976 -1.096341 4 1 0 1.829026 -1.180401 -1.096769 5 6 0 0.644124 1.506048 0.628606 6 1 0 0.641178 2.584838 0.580806 7 1 0 0.096544 1.114777 1.475070 8 6 0 0.652767 -1.502902 0.628026 9 1 0 0.656040 -2.581673 0.579821 10 1 0 0.102922 -1.115114 1.474622 11 6 0 -1.828089 -0.669011 -0.377218 12 1 0 -1.462237 -1.262348 -1.204506 13 1 0 -2.190914 -1.267916 0.446195 14 6 0 -1.831652 0.659293 -0.377632 15 1 0 -2.197697 1.256758 0.445404 16 1 0 -1.468980 1.254069 -1.205286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467643 0.000000 3 H 1.094099 2.162731 0.000000 4 H 2.162730 1.094099 2.371387 0.000000 5 C 1.336518 2.490454 2.112466 3.405573 0.000000 6 H 2.128119 3.480160 2.480004 4.289786 1.079852 7 H 2.134770 2.798200 3.097701 3.857938 1.081405 8 C 2.490455 1.336517 3.405573 2.112465 3.008963 9 H 3.480161 2.128119 4.289786 2.480002 4.088030 10 H 2.798206 2.134770 3.857943 3.097700 2.806979 11 C 3.404595 3.105366 4.159458 3.762148 3.443022 12 H 3.513507 2.941362 4.100956 3.294045 3.932057 13 H 4.063497 3.579051 4.952820 4.306775 3.970591 14 C 3.105105 3.404802 3.761603 4.159591 2.803386 15 H 3.578622 4.063841 4.305886 4.953033 2.858610 16 H 2.941303 3.513484 3.293560 4.100642 2.809246 6 7 8 9 10 6 H 0.000000 7 H 1.804831 0.000000 8 C 4.088030 2.806975 0.000000 9 H 5.166533 3.844249 1.079852 0.000000 10 H 3.844252 2.229900 1.081404 1.804828 0.000000 11 C 4.195548 3.212021 2.803664 3.277972 2.712401 12 H 4.734188 3.906488 2.808787 3.067824 3.106304 13 H 4.783574 3.459520 2.859161 3.138306 2.518471 14 C 3.277379 2.712547 3.443657 4.196331 3.212778 15 H 3.137091 2.518713 3.971677 4.784918 3.460912 16 H 3.068198 3.107181 3.932396 4.734474 3.907149 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080897 1.804388 0.000000 14 C 1.328309 2.124357 2.126475 0.000000 15 H 2.126477 3.099839 2.524684 1.080899 0.000000 16 H 2.124357 2.516427 3.099837 1.081804 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): 4.0030969 2.8654115 1.9727596 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 138.3223804323 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.756160070485E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.43D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001233252 0.000028359 0.000223517 2 6 0.001232550 -0.000021353 0.000222972 3 1 0.000055648 -0.000012761 -0.000018189 4 1 0.000055458 0.000013077 -0.000018249 5 6 0.002869247 0.000305127 0.001021457 6 1 0.000341800 0.000017713 0.000123094 7 1 0.000235949 0.000048939 0.000095356 8 6 0.002868962 -0.000288828 0.001020343 9 1 0.000341612 -0.000015794 0.000122949 10 1 0.000236098 -0.000047577 0.000095268 11 6 -0.004077428 -0.000010627 -0.001251583 12 1 -0.000278007 -0.000000403 -0.000072182 13 1 -0.000380279 -0.000000998 -0.000120175 14 6 -0.004076794 -0.000012541 -0.001252072 15 1 -0.000380127 -0.000001075 -0.000120221 16 1 -0.000277939 -0.000001256 -0.000072282 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077428 RMS 0.001109940 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 = 0.002335331 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96397 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276795 0.737445 -0.266468 2 6 0 1.281018 -0.730331 -0.266745 3 1 0 1.825745 1.190389 -1.097585 4 1 0 1.832588 -1.179794 -1.098017 5 6 0 0.657762 1.507284 0.633519 6 1 0 0.659932 2.586183 0.587665 7 1 0 0.109964 1.117117 1.480231 8 6 0 0.666403 -1.504060 0.632933 9 1 0 0.674786 -2.582912 0.586673 10 1 0 0.116347 -1.117376 1.479779 11 6 0 -1.847860 -0.669002 -0.383159 12 1 0 -1.477882 -1.262494 -1.208474 13 1 0 -2.212718 -1.267958 0.439304 14 6 0 -1.851420 0.659172 -0.383575 15 1 0 -2.219491 1.256681 0.438510 16 1 0 -1.484622 1.254122 -1.209260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467782 0.000000 3 H 1.094193 2.162450 0.000000 4 H 2.162449 1.094194 2.370193 0.000000 5 C 1.336349 2.491153 2.112185 3.405704 0.000000 6 H 2.127886 3.480665 2.479401 4.289433 1.079875 7 H 2.134620 2.799349 3.097484 3.858833 1.081312 8 C 2.491154 1.336348 3.405704 2.112184 3.011357 9 H 3.480666 2.127885 4.289432 2.479400 4.090500 10 H 2.799353 2.134620 3.858837 3.097484 2.810361 11 C 3.428583 3.131644 4.178889 3.783864 3.471023 12 H 3.532051 2.963374 4.116174 3.313345 3.952921 13 H 4.086130 3.604683 4.971386 4.328468 3.997417 14 C 3.131385 3.428780 3.783324 4.179012 2.837212 15 H 3.604250 4.086461 4.327576 4.971586 2.894722 16 H 2.963315 3.532018 3.312863 4.115848 2.837205 6 7 8 9 10 6 H 0.000000 7 H 1.804797 0.000000 8 C 4.090499 2.810357 0.000000 9 H 5.169117 3.848075 1.079875 0.000000 10 H 3.848078 2.234502 1.081311 1.804795 0.000000 11 C 4.222292 3.239679 2.837479 3.311702 2.744028 12 H 4.754859 3.925932 2.836740 3.098392 3.128791 13 H 4.809213 3.488117 2.895268 3.176240 2.555349 14 C 3.311128 2.744178 3.471642 4.223056 3.240420 15 H 3.175043 2.555586 3.998484 4.810536 3.489488 16 H 3.098780 3.129670 3.953246 4.755128 3.926580 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080886 1.804214 0.000000 14 C 1.328179 2.124333 2.126381 0.000000 15 H 2.126383 3.099804 2.524648 1.080887 0.000000 16 H 2.124333 2.516625 3.099802 1.081786 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): 3.9955794 2.8138671 1.9483484 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 138.0129830779 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.750363656885E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-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=9.41D-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 0.001166318 0.000020529 0.000199745 2 6 0.001165681 -0.000013894 0.000199279 3 1 0.000056117 -0.000007650 -0.000012036 4 1 0.000055969 0.000007970 -0.000012090 5 6 0.002400491 0.000173239 0.000835585 6 1 0.000270729 0.000008986 0.000099008 7 1 0.000206564 0.000028204 0.000082128 8 6 0.002399794 -0.000159606 0.000834702 9 1 0.000270537 -0.000007470 0.000098890 10 1 0.000206617 -0.000027015 0.000082060 11 6 -0.003523298 -0.000011462 -0.001041120 12 1 -0.000239701 0.000000244 -0.000057814 13 1 -0.000336833 -0.000000351 -0.000104441 14 6 -0.003522668 -0.000008562 -0.001041525 15 1 -0.000336698 -0.000001484 -0.000104480 16 1 -0.000239618 -0.000001678 -0.000057892 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523298 RMS 0.000950946 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 = 0.002280197 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22526 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283688 0.737518 -0.265371 2 6 0 1.287907 -0.730365 -0.265650 3 1 0 1.829957 1.190015 -1.098581 4 1 0 1.836791 -1.179397 -1.099017 5 6 0 0.671083 1.508057 0.638196 6 1 0 0.677296 2.587033 0.594118 7 1 0 0.123557 1.118595 1.485316 8 6 0 0.679719 -1.504758 0.637605 9 1 0 0.692139 -2.583663 0.593117 10 1 0 0.129942 -1.118777 1.484860 11 6 0 -1.867814 -0.669004 -0.388918 12 1 0 -1.493546 -1.262628 -1.212183 13 1 0 -2.235285 -1.267985 0.432357 14 6 0 -1.871370 0.659060 -0.389336 15 1 0 -2.242047 1.256584 0.431560 16 1 0 -1.500281 1.254161 -1.212974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467890 0.000000 3 H 1.094259 2.162280 0.000000 4 H 2.162280 1.094260 2.369422 0.000000 5 C 1.336206 2.491574 2.111998 3.405759 0.000000 6 H 2.127707 3.480973 2.479015 4.289187 1.079894 7 H 2.134486 2.800044 3.097326 3.859368 1.081239 8 C 2.491575 1.336206 3.405759 2.111997 3.012827 9 H 3.480974 2.127706 4.289187 2.479014 4.092023 10 H 2.800048 2.134486 3.859371 3.097326 2.812459 11 C 3.453337 3.158724 4.199177 3.806422 3.498650 12 H 3.551066 2.985919 4.132075 3.333299 3.973187 13 H 4.109992 3.631684 4.991165 4.351409 4.024394 14 C 3.158467 3.453524 3.805886 4.199289 2.870659 15 H 3.631246 4.110309 4.350515 4.991352 2.931256 16 H 2.985859 3.551022 3.332820 4.131736 2.864631 6 7 8 9 10 6 H 0.000000 7 H 1.804763 0.000000 8 C 4.092022 2.812457 0.000000 9 H 5.170717 3.850458 1.079894 0.000000 10 H 3.850460 2.237381 1.081239 1.804761 0.000000 11 C 4.248025 3.267082 2.870916 3.344200 2.775675 12 H 4.774428 3.944839 2.864162 3.127533 3.151262 13 H 4.834299 3.516905 2.931797 3.213512 2.593130 14 C 3.343644 2.775830 3.499253 4.248770 3.267808 15 H 3.212333 2.593362 4.025442 4.835602 3.518254 16 H 3.127933 3.152142 3.973496 4.774679 3.945474 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080882 1.804083 0.000000 14 C 1.328069 2.124315 2.126292 0.000000 15 H 2.126293 3.099770 2.524578 1.080883 0.000000 16 H 2.124314 2.516798 3.099768 1.081772 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897290 2.7630130 1.9242151 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 137.7089613625 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745407909716E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=9.57D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089919 0.000014574 0.000178419 2 6 0.001089354 -0.000008368 0.000178031 3 1 0.000056959 -0.000004016 -0.000006456 4 1 0.000056844 0.000004341 -0.000006503 5 6 0.001998753 0.000082876 0.000675972 6 1 0.000214223 0.000003251 0.000079438 7 1 0.000177487 0.000013700 0.000068489 8 6 0.001997808 -0.000071523 0.000675266 9 1 0.000214035 -0.000002052 0.000079341 10 1 0.000177475 -0.000012680 0.000068436 11 6 -0.003034602 -0.000011834 -0.000859408 12 1 -0.000204845 0.000000866 -0.000044660 13 1 -0.000297385 0.000000220 -0.000090929 14 6 -0.003034003 -0.000005421 -0.000859748 15 1 -0.000297267 -0.000001839 -0.000090965 16 1 -0.000204756 -0.000002094 -0.000044721 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034602 RMS 0.000812742 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 = 0.002248434 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48655 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291186 0.737581 -0.264208 2 6 0 1.295401 -0.730385 -0.264489 3 1 0 1.834941 1.189824 -1.099252 4 1 0 1.841767 -1.179178 -1.099692 5 6 0 0.684065 1.508443 0.642601 6 1 0 0.693418 2.587476 0.600166 7 1 0 0.137094 1.119339 1.490173 8 6 0 0.692694 -1.505070 0.642005 9 1 0 0.708247 -2.584015 0.599157 10 1 0 0.143476 -1.119442 1.489713 11 6 0 -1.887932 -0.669014 -0.394468 12 1 0 -1.509098 -1.262750 -1.215549 13 1 0 -2.258648 -1.268003 0.425343 14 6 0 -1.891483 0.658956 -0.394889 15 1 0 -2.265400 1.256474 0.424543 16 1 0 -1.515826 1.254190 -1.216344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467972 0.000000 3 H 1.094300 2.162207 0.000000 4 H 2.162206 1.094301 2.369012 0.000000 5 C 1.336086 2.491765 2.111891 3.405754 0.000000 6 H 2.127576 3.481122 2.478815 4.289044 1.079907 7 H 2.134367 2.800356 3.097221 3.859597 1.081184 8 C 2.491766 1.336085 3.405754 2.111890 3.013525 9 H 3.481123 2.127575 4.289044 2.478814 4.092760 10 H 2.800359 2.134367 3.859600 3.097221 2.813471 11 C 3.478831 3.186576 4.220400 3.829916 3.525904 12 H 3.570429 3.008843 4.148643 3.353908 3.992767 13 H 4.135114 3.660077 5.012262 4.375731 4.051594 14 C 3.186321 3.479009 3.829384 4.220502 2.903698 15 H 3.659635 4.135417 4.374836 5.012435 2.968229 16 H 3.008781 3.570373 3.353430 4.148290 2.891339 6 7 8 9 10 6 H 0.000000 7 H 1.804725 0.000000 8 C 4.092760 2.813469 0.000000 9 H 5.171512 3.851618 1.079907 0.000000 10 H 3.851619 2.238791 1.081184 1.804724 0.000000 11 C 4.272866 3.294057 2.903945 3.375599 2.807071 12 H 4.792925 3.962982 2.890867 3.155236 3.173323 13 H 4.859009 3.545821 2.968764 3.250318 2.631569 14 C 3.375061 2.807229 3.526490 4.273592 3.294767 15 H 3.249155 2.631796 4.052621 4.860291 3.547147 16 H 3.155649 3.174203 3.993061 4.793158 3.963605 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080883 1.803990 0.000000 14 C 1.327974 2.124301 2.126208 0.000000 15 H 2.126209 3.099740 2.524486 1.080884 0.000000 16 H 2.124301 2.516949 3.099738 1.081762 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): 3.9853846 2.7129548 1.9003364 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 137.4102625830 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741179777173E-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=9.67D-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 0.001007491 0.000010008 0.000160490 2 6 0.001006991 -0.000004268 0.000160170 3 1 0.000057758 -0.000001649 -0.000001626 4 1 0.000057669 0.000001978 -0.000001667 5 6 0.001657263 0.000027040 0.000539302 6 1 0.000169842 -0.000000136 0.000063206 7 1 0.000149715 0.000004581 0.000055297 8 6 0.001656217 -0.000017619 0.000538732 9 1 0.000169665 0.000001087 0.000063127 10 1 0.000149667 -0.000003723 0.000055255 11 6 -0.002606100 -0.000012061 -0.000703732 12 1 -0.000173324 0.000001535 -0.000032548 13 1 -0.000262085 0.000000809 -0.000079679 14 6 -0.002605554 -0.000002767 -0.000704021 15 1 -0.000261980 -0.000002236 -0.000079710 16 1 -0.000173233 -0.000002579 -0.000032595 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606100 RMS 0.000693113 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 = 0.002261939 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74784 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299274 0.737636 -0.262958 2 6 0 1.303485 -0.730394 -0.263242 3 1 0 1.840820 1.189774 -1.099522 4 1 0 1.847638 -1.179094 -1.099966 5 6 0 0.696692 1.508538 0.646689 6 1 0 0.708462 2.587616 0.605776 7 1 0 0.150349 1.119525 1.494656 8 6 0 0.705312 -1.505093 0.646088 9 1 0 0.723277 -2.584070 0.604760 10 1 0 0.156726 -1.119552 1.494192 11 6 0 -1.908195 -0.669031 -0.399783 12 1 0 -1.524371 -1.262861 -1.218469 13 1 0 -2.282884 -1.268016 0.418232 14 6 0 -1.911742 0.658858 -0.400206 15 1 0 -2.289625 1.256355 0.417428 16 1 0 -1.531092 1.254208 -1.219269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468035 0.000000 3 H 1.094322 2.162207 0.000000 4 H 2.162206 1.094323 2.368877 0.000000 5 C 1.335983 2.491783 2.111846 3.405707 0.000000 6 H 2.127483 3.481153 2.478758 4.288983 1.079917 7 H 2.134262 2.800379 3.097158 3.859598 1.081143 8 C 2.491784 1.335983 3.405707 2.111845 3.013643 9 H 3.481154 2.127483 4.288983 2.478757 4.092909 10 H 2.800382 2.134262 3.859600 3.097158 2.813660 11 C 3.505037 3.215166 4.242629 3.854439 3.552794 12 H 3.589980 3.031954 4.165822 3.375130 4.011556 13 H 4.161552 3.689916 5.034803 4.401596 4.079132 14 C 3.214912 3.505204 3.853911 4.242719 2.936302 15 H 3.689470 4.161841 4.400699 5.034962 3.005703 16 H 3.031889 3.589910 3.374653 4.165454 2.917105 6 7 8 9 10 6 H 0.000000 7 H 1.804685 0.000000 8 C 4.092909 2.813658 0.000000 9 H 5.171707 3.851853 1.079917 0.000000 10 H 3.851855 2.239086 1.081143 1.804684 0.000000 11 C 4.296951 3.320457 2.936540 3.406042 2.837958 12 H 4.810362 3.980137 2.916631 3.181458 3.194551 13 H 4.883566 3.574866 3.006234 3.286912 2.670473 14 C 3.405521 2.838121 3.553363 4.297657 3.321151 15 H 3.285766 2.670696 4.080139 4.884827 3.576169 16 H 3.181881 3.195430 4.011833 4.810575 3.980746 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080890 1.803928 0.000000 14 C 1.327894 2.124291 2.126130 0.000000 15 H 2.126132 3.099713 2.524381 1.080891 0.000000 16 H 2.124291 2.517078 3.099712 1.081758 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823494 2.6637902 1.8766783 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 137.1166666361 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.737579022738E-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=1.34D-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=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000922601 0.000006484 0.000145942 2 6 0.000922162 -0.000001228 0.000145678 3 1 0.000058212 -0.000000278 0.000002367 4 1 0.000058143 0.000000608 0.000002335 5 6 0.001368736 -0.000002412 0.000422798 6 1 0.000135157 -0.000001770 0.000049511 7 1 0.000124000 -0.000000324 0.000043149 8 6 0.001367702 0.000010204 0.000422330 9 1 0.000134999 0.000002526 0.000049445 10 1 0.000123933 0.000001037 0.000043115 11 6 -0.002232283 -0.000012406 -0.000571242 12 1 -0.000145004 0.000002345 -0.000021208 13 1 -0.000230868 0.000001531 -0.000070731 14 6 -0.002231798 -0.000000309 -0.000571490 15 1 -0.000230776 -0.000002787 -0.000070755 16 1 -0.000144914 -0.000003221 -0.000021246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232283 RMS 0.000589927 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 = 0.002394248 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00912 # 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 1.307937 0.737685 -0.261598 2 6 0 1.312144 -0.730393 -0.261884 3 1 0 1.847712 1.189816 -1.099322 4 1 0 1.854524 -1.179098 -1.099769 5 6 0 0.708948 1.508444 0.650410 6 1 0 0.722582 2.587559 0.610887 7 1 0 0.163110 1.119349 1.498628 8 6 0 0.717558 -1.504930 0.649806 9 1 0 0.737381 -2.583934 0.609863 10 1 0 0.169478 -1.119302 1.498161 11 6 0 -1.928585 -0.669054 -0.404832 12 1 0 -1.539157 -1.262960 -1.220813 13 1 0 -2.308116 -1.268030 0.410969 14 6 0 -1.932126 0.658765 -0.405257 15 1 0 -2.314847 1.256231 0.410162 16 1 0 -1.545871 1.254217 -1.221618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468084 0.000000 3 H 1.094332 2.162254 0.000000 4 H 2.162254 1.094332 2.368924 0.000000 5 C 1.335896 2.491691 2.111841 3.405636 0.000000 6 H 2.127418 3.481109 2.478793 4.288979 1.079925 7 H 2.134173 2.800219 3.097127 3.859456 1.081114 8 C 2.491691 1.335896 3.405636 2.111840 3.013387 9 H 3.481110 2.127418 4.288979 2.478793 4.092678 10 H 2.800221 2.134173 3.859458 3.097126 2.813318 11 C 3.531926 3.244460 4.265927 3.880076 3.579331 12 H 3.609518 3.055011 4.183510 3.396875 4.029409 13 H 4.189400 3.721299 5.058942 4.429199 4.107166 14 C 3.244207 3.532083 3.879552 4.266006 2.968444 15 H 3.720849 4.189676 4.428301 5.059088 3.043791 16 H 3.054941 3.609435 3.396397 4.183127 2.941654 6 7 8 9 10 6 H 0.000000 7 H 1.804642 0.000000 8 C 4.092678 2.813317 0.000000 9 H 5.171514 3.851492 1.079925 0.000000 10 H 3.851493 2.238660 1.081114 1.804642 0.000000 11 C 4.320405 3.346151 2.968673 3.435657 2.868095 12 H 4.826706 3.996057 2.941178 3.206084 3.214482 13 H 4.908224 3.604100 3.044317 3.323584 2.709719 14 C 3.435153 2.868262 3.579883 4.321092 3.346829 15 H 3.322454 2.709938 4.108152 4.909464 3.605380 16 H 3.206518 3.215360 4.029669 4.826900 3.996650 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080901 1.803895 0.000000 14 C 1.327824 2.124284 2.126060 0.000000 15 H 2.126061 3.099693 2.524269 1.080902 0.000000 16 H 2.124284 2.517186 3.099692 1.081759 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804238 2.6156081 1.8532070 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 136.8279214604 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.734517250407E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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=9.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000838490 0.000003770 0.000134036 2 6 0.000838110 0.000001006 0.000133825 3 1 0.000058157 0.000000387 0.000005548 4 1 0.000058105 -0.000000059 0.000005523 5 6 0.001125938 -0.000013864 0.000324193 6 1 0.000107999 -0.000002213 0.000037905 7 1 0.000100802 -0.000002312 0.000032348 8 6 0.001124984 0.000020286 0.000323802 9 1 0.000107861 0.000002818 0.000037851 10 1 0.000100730 0.000002892 0.000032319 11 6 -0.001907644 -0.000013130 -0.000459091 12 1 -0.000119763 0.000003423 -0.000010267 13 1 -0.000203473 0.000002529 -0.000064182 14 6 -0.001907231 0.000002254 -0.000459309 15 1 -0.000203389 -0.000003637 -0.000064203 16 1 -0.000119675 -0.000004150 -0.000010296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907644 RMS 0.000501231 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 = 0.002828683 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27041 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317166 0.737729 -0.260106 2 6 0 1.321369 -0.730386 -0.260393 3 1 0 1.855731 1.189909 -1.098585 4 1 0 1.862536 -1.179146 -1.099035 5 6 0 0.720808 1.508256 0.653713 6 1 0 0.735905 2.587403 0.615426 7 1 0 0.175172 1.118995 1.501958 8 6 0 0.729408 -1.504674 0.653105 9 1 0 0.750687 -2.583701 0.614395 10 1 0 0.181531 -1.118877 1.501488 11 6 0 -1.949078 -0.669083 -0.409581 12 1 0 -1.553191 -1.263046 -1.222416 13 1 0 -2.334521 -1.268046 0.403473 14 6 0 -1.952614 0.658677 -0.410008 15 1 0 -2.341242 1.256103 0.402662 16 1 0 -1.559897 1.254217 -1.223226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468121 0.000000 3 H 1.094334 2.162323 0.000000 4 H 2.162323 1.094334 2.369065 0.000000 5 C 1.335822 2.491542 2.111858 3.405554 0.000000 6 H 2.127372 3.481027 2.478877 4.289005 1.079931 7 H 2.134099 2.799974 3.097116 3.859250 1.081093 8 C 2.491543 1.335821 3.405554 2.111858 3.012943 9 H 3.481027 2.127372 4.289005 2.478877 4.092255 10 H 2.799976 2.134099 3.859251 3.097116 2.812716 11 C 3.559468 3.274421 4.290355 3.906906 3.605508 12 H 3.628787 3.077712 4.201556 3.418985 4.046116 13 H 4.218802 3.754374 5.084873 4.458780 4.135881 14 C 3.274169 3.559613 3.906384 4.290422 3.000080 15 H 3.753920 4.219063 4.457881 5.085005 3.082654 16 H 3.077637 3.628689 3.418506 4.201158 2.964633 6 7 8 9 10 6 H 0.000000 7 H 1.804600 0.000000 8 C 4.092255 2.812715 0.000000 9 H 5.171125 3.850836 1.079931 0.000000 10 H 3.850837 2.237881 1.081093 1.804599 0.000000 11 C 4.343324 3.371000 3.000300 3.464537 2.897239 12 H 4.841857 4.010433 2.964156 3.228910 3.232599 13 H 4.933247 3.633620 3.083175 3.360646 2.749255 14 C 3.464049 2.897410 3.606042 4.343990 3.371660 15 H 3.359532 2.749471 4.136847 4.934465 3.634877 16 H 3.229354 3.233477 4.046358 4.842031 4.011011 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.080916 1.803889 0.000000 14 C 1.327764 2.124280 2.125997 0.000000 15 H 2.125998 3.099679 2.524158 1.080917 0.000000 16 H 2.124279 2.517273 3.099678 1.081766 1.803888 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): 3.9794430 2.5684931 1.8299010 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 136.5439266298 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.731916574067E-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=9.72D-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 0.000757776 0.000001731 0.000123791 2 6 0.000757450 0.000002581 0.000123623 3 1 0.000057542 0.000000612 0.000008028 4 1 0.000057502 -0.000000288 0.000008009 5 6 0.000922137 -0.000014893 0.000241504 6 1 0.000086576 -0.000001979 0.000028177 7 1 0.000080335 -0.000002577 0.000022944 8 6 0.000921300 0.000020167 0.000241174 9 1 0.000086458 0.000002464 0.000028130 10 1 0.000080267 0.000003043 0.000022919 11 6 -0.001626908 -0.000014568 -0.000364566 12 1 -0.000097550 0.000004969 0.000000802 13 1 -0.000179468 0.000004017 -0.000060270 14 6 -0.001626563 0.000005281 -0.000364760 15 1 -0.000179389 -0.000004995 -0.000060285 16 1 -0.000097463 -0.000005564 0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626908 RMS 0.000425284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003976892 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53169 # 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 1.326955 0.737772 -0.258463 2 6 0 1.331154 -0.730372 -0.258753 3 1 0 1.864985 1.190019 -1.097250 4 1 0 1.871785 -1.179203 -1.097703 5 6 0 0.732238 1.508045 0.656544 6 1 0 0.748511 2.587218 0.619327 7 1 0 0.186336 1.118601 1.504516 8 6 0 0.740827 -1.504397 0.655931 9 1 0 0.763276 -2.583444 0.618290 10 1 0 0.192684 -1.118419 1.504042 11 6 0 -1.969641 -0.669115 -0.413990 12 1 0 -1.566133 -1.263118 -1.223060 13 1 0 -2.362336 -1.268070 0.395620 14 6 0 -1.973173 0.658592 -0.414419 15 1 0 -2.369047 1.255973 0.394805 16 1 0 -1.572829 1.254209 -1.223874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468150 0.000000 3 H 1.094334 2.162396 0.000000 4 H 2.162396 1.094334 2.369232 0.000000 5 C 1.335758 2.491382 2.111883 3.405474 0.000000 6 H 2.127338 3.480934 2.478975 4.289040 1.079937 7 H 2.134043 2.799720 3.097120 3.859040 1.081079 8 C 2.491382 1.335757 3.405474 2.111883 3.012454 9 H 3.480935 2.127338 4.289040 2.478975 4.091786 10 H 2.799721 2.134043 3.859041 3.097120 2.812060 11 C 3.587626 3.305011 4.315968 3.934998 3.631283 12 H 3.647460 3.099673 4.219749 3.441226 4.061375 13 H 4.249952 3.789352 5.112837 4.490623 4.165487 14 C 3.304759 3.587761 3.934479 4.316025 3.031135 15 H 3.788894 4.250199 4.489722 5.112956 3.122501 16 H 3.099593 3.647347 3.440744 4.219335 2.985589 6 7 8 9 10 6 H 0.000000 7 H 1.804560 0.000000 8 C 4.091786 2.812059 0.000000 9 H 5.170683 3.850117 1.079937 0.000000 10 H 3.850117 2.237029 1.081079 1.804559 0.000000 11 C 4.365753 3.394824 3.031347 3.492720 2.925127 12 H 4.855621 4.022860 2.985111 3.249612 3.248301 13 H 4.958897 3.663547 3.123017 3.398418 2.789108 14 C 3.492247 2.925304 3.631799 4.366399 3.395467 15 H 3.397321 2.789321 4.166431 4.960093 3.664780 16 H 3.250065 3.249179 4.061599 4.855774 4.023423 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803910 0.000000 14 C 1.327712 2.124277 2.125944 0.000000 15 H 2.125945 3.099675 2.524052 1.080937 0.000000 16 H 2.124276 2.517337 3.099673 1.081782 1.803909 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): 3.9793098 2.5225345 1.8067634 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 136.2649165776 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.729708251260E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-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 0.000682299 0.000000348 0.000114410 2 6 0.000682019 0.000003529 0.000114281 3 1 0.000056384 0.000000593 0.000009992 4 1 0.000056354 -0.000000278 0.000009978 5 6 0.000751424 -0.000011403 0.000172810 6 1 0.000069498 -0.000001480 0.000020193 7 1 0.000062641 -0.000002047 0.000014803 8 6 0.000750709 0.000015716 0.000172524 9 1 0.000069398 0.000001872 0.000020155 10 1 0.000062582 0.000002412 0.000014780 11 6 -0.001385169 -0.000017203 -0.000285156 12 1 -0.000078456 0.000007291 0.000012752 13 1 -0.000158249 0.000006320 -0.000059460 14 6 -0.001384899 0.000009287 -0.000285330 15 1 -0.000158168 -0.000007185 -0.000059471 16 1 -0.000078366 -0.000007771 0.000012739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385169 RMS 0.000360557 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 = 0.006559210 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79296 # 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 1.337301 0.737812 -0.256665 2 6 0 1.341496 -0.730354 -0.256956 3 1 0 1.875582 1.190125 -1.095256 4 1 0 1.882378 -1.179250 -1.095711 5 6 0 0.743183 1.507853 0.658847 6 1 0 0.760436 2.587049 0.622539 7 1 0 0.196396 1.118252 1.506166 8 6 0 0.751762 -1.504143 0.658230 9 1 0 0.775185 -2.583207 0.621495 10 1 0 0.202734 -1.118010 1.505688 11 6 0 -1.990225 -0.669152 -0.418008 12 1 0 -1.577550 -1.263174 -1.222462 13 1 0 -2.391861 -1.268102 0.387243 14 6 0 -1.993752 0.658511 -0.418440 15 1 0 -2.398561 1.255844 0.386424 16 1 0 -1.584238 1.254193 -1.223281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468172 0.000000 3 H 1.094335 2.162460 0.000000 4 H 2.162460 1.094335 2.369385 0.000000 5 C 1.335702 2.491234 2.111908 3.405402 0.000000 6 H 2.127310 3.480848 2.479066 4.289073 1.079944 7 H 2.134003 2.799500 3.097132 3.858862 1.081071 8 C 2.491234 1.335702 3.405402 2.111908 3.012008 9 H 3.480849 2.127310 4.289073 2.479066 4.091356 10 H 2.799501 2.134003 3.858862 3.097132 2.811474 11 C 3.616352 3.336172 4.342815 3.964408 3.656568 12 H 3.665114 3.120405 4.237803 3.463265 4.074766 13 H 4.283101 3.826502 5.143127 4.525059 4.196212 14 C 3.335921 3.616476 3.963892 4.342861 3.061493 15 H 3.826041 4.283334 4.524157 5.143233 3.163587 16 H 3.120318 3.664987 3.462781 4.237374 3.003937 6 7 8 9 10 6 H 0.000000 7 H 1.804522 0.000000 8 C 4.091356 2.811473 0.000000 9 H 5.170277 3.849473 1.079944 0.000000 10 H 3.849473 2.236271 1.081071 1.804522 0.000000 11 C 4.387678 3.417392 3.061697 3.520180 2.951465 12 H 4.867692 4.032802 3.003458 3.267725 3.260872 13 H 4.985432 3.694016 3.164097 3.437231 2.829376 14 C 3.519723 2.951647 3.657066 4.388304 3.418017 15 H 3.436150 2.829587 4.197135 4.986606 3.695223 16 H 3.268188 3.261751 4.074972 4.867825 4.033347 11 12 13 14 15 11 C 0.000000 12 H 1.081809 0.000000 13 H 1.080964 1.803962 0.000000 14 C 1.327667 2.124276 2.125901 0.000000 15 H 2.125902 3.099682 2.523955 1.080964 0.000000 16 H 2.124276 2.517376 3.099680 1.081808 1.803961 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): 3.9800114 2.4778390 1.7838297 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 135.9916050548 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.727831411114E-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=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.65D-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 0.000613147 -0.000000328 0.000105548 2 6 0.000612915 0.000003804 0.000105454 3 1 0.000054724 0.000000445 0.000011678 4 1 0.000054704 -0.000000141 0.000011670 5 6 0.000608817 -0.000007235 0.000116088 6 1 0.000055742 -0.000000992 0.000013795 7 1 0.000047660 -0.000001296 0.000007677 8 6 0.000608209 0.000010746 0.000115837 9 1 0.000055662 0.000001307 0.000013764 10 1 0.000047605 0.000001577 0.000007653 11 6 -0.001178005 -0.000021789 -0.000218593 12 1 -0.000062806 0.000010884 0.000026693 13 1 -0.000138972 0.000009946 -0.000062596 14 6 -0.001177813 0.000015048 -0.000218754 15 1 -0.000138882 -0.000010710 -0.000062599 16 1 -0.000062706 -0.000011267 0.000026686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178005 RMS 0.000305727 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 = 0.011446901 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05421 # 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 1.348198 0.737851 -0.254713 2 6 0 1.352389 -0.730332 -0.255006 3 1 0 1.887621 1.190219 -1.092545 4 1 0 1.894413 -1.179277 -1.093001 5 6 0 0.753571 1.507699 0.660562 6 1 0 0.771668 2.586914 0.625024 7 1 0 0.205141 1.117979 1.506762 8 6 0 0.762138 -1.503929 0.659940 9 1 0 0.786401 -2.583008 0.623974 10 1 0 0.211466 -1.117685 1.506278 11 6 0 -2.010754 -0.669191 -0.421575 12 1 0 -1.586906 -1.263210 -1.220257 13 1 0 -2.423451 -1.268147 0.378109 14 6 0 -2.014276 0.658433 -0.422009 15 1 0 -2.430142 1.255715 0.377285 16 1 0 -1.593585 1.254169 -1.221081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468189 0.000000 3 H 1.094338 2.162512 0.000000 4 H 2.162512 1.094338 2.369505 0.000000 5 C 1.335655 2.491110 2.111930 3.405341 0.000000 6 H 2.127289 3.480777 2.479144 4.289098 1.079951 7 H 2.133980 2.799332 3.097152 3.858729 1.081070 8 C 2.491111 1.335655 3.405341 2.111930 3.011640 9 H 3.480778 2.127289 4.289098 2.479144 4.091003 10 H 2.799333 2.133980 3.858730 3.097152 2.811006 11 C 3.645568 3.367821 4.370919 3.995163 3.681217 12 H 3.681217 3.139287 4.255345 3.484655 4.085737 13 H 4.318545 3.866141 5.176073 4.562456 4.228306 14 C 3.367569 3.645681 3.994648 4.370955 3.090985 15 H 3.865677 4.318763 4.561553 5.176166 3.206208 16 H 3.139194 3.681074 3.484165 4.254902 3.018940 6 7 8 9 10 6 H 0.000000 7 H 1.804490 0.000000 8 C 4.091003 2.811006 0.000000 9 H 5.169943 3.848959 1.079951 0.000000 10 H 3.848960 2.235673 1.081070 1.804490 0.000000 11 C 4.409021 3.438408 3.091180 3.546821 2.975908 12 H 4.877642 4.039570 3.018459 3.282627 3.269452 13 H 5.013108 3.725178 3.206712 3.477421 2.870225 14 C 3.546379 2.976096 3.681697 4.409627 3.439014 15 H 3.476356 2.870436 4.229206 5.014259 3.726359 16 H 3.283099 3.270335 4.085924 4.877754 4.040098 11 12 13 14 15 11 C 0.000000 12 H 1.081850 0.000000 13 H 1.081000 1.804052 0.000000 14 C 1.327629 2.124278 2.125870 0.000000 15 H 2.125871 3.099705 2.523871 1.081000 0.000000 16 H 2.124277 2.517388 3.099704 1.081849 1.804052 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): 3.9816169 2.4345487 1.7611726 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 135.7252855380 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.726231849041E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=9.61D-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 0.000550800 -0.000000166 0.000097336 2 6 0.000550616 0.000003278 0.000097277 3 1 0.000052598 0.000000200 0.000013359 4 1 0.000052583 0.000000091 0.000013357 5 6 0.000490242 -0.000004376 0.000069228 6 1 0.000044586 -0.000000653 0.000008761 7 1 0.000035276 -0.000000576 0.000001245 8 6 0.000489721 0.000007223 0.000069004 9 1 0.000044517 0.000000907 0.000008734 10 1 0.000035231 0.000000787 0.000001221 11 6 -0.001001504 -0.000029474 -0.000162880 12 1 -0.000051311 0.000016513 0.000044236 13 1 -0.000120439 0.000015683 -0.000071044 14 6 -0.001001399 0.000023736 -0.000163031 15 1 -0.000120327 -0.000016354 -0.000071040 16 1 -0.000051189 -0.000016820 0.000044238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001504 RMS 0.000259706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020469877 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31544 # 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 1.359625 0.737890 -0.252619 2 6 0 1.363813 -0.730306 -0.252913 3 1 0 1.901177 1.190300 -1.089061 4 1 0 1.907966 -1.179283 -1.089517 5 6 0 0.763304 1.507583 0.661626 6 1 0 0.782153 2.586815 0.626751 7 1 0 0.212348 1.117781 1.506152 8 6 0 0.771861 -1.503756 0.661000 9 1 0 0.796870 -2.582849 0.625694 10 1 0 0.218661 -1.117443 1.505662 11 6 0 -2.031115 -0.669233 -0.424617 12 1 0 -1.593560 -1.263222 -1.215980 13 1 0 -2.457496 -1.268207 0.367910 14 6 0 -2.034632 0.658358 -0.425054 15 1 0 -2.464178 1.255587 0.367081 16 1 0 -1.600230 1.254136 -1.216808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468202 0.000000 3 H 1.094344 2.162551 0.000000 4 H 2.162551 1.094344 2.369592 0.000000 5 C 1.335616 2.491012 2.111949 3.405291 0.000000 6 H 2.127273 3.480722 2.479210 4.289117 1.079960 7 H 2.133972 2.799215 3.097181 3.858642 1.081074 8 C 2.491012 1.335616 3.405291 2.111949 3.011352 9 H 3.480723 2.127273 4.289117 2.479210 4.090727 10 H 2.799216 2.133971 3.858642 3.097181 2.810657 11 C 3.675146 3.399816 4.400258 4.027233 3.705028 12 H 3.695107 3.155559 4.271892 3.504814 4.093602 13 H 4.356592 3.908601 5.212010 4.603180 4.262023 14 C 3.399565 3.675248 4.026718 4.400286 3.119376 15 H 3.908134 4.356797 4.602275 5.212093 3.250677 16 H 3.155458 3.694950 3.504318 4.271436 3.029694 6 7 8 9 10 6 H 0.000000 7 H 1.804462 0.000000 8 C 4.090728 2.810657 0.000000 9 H 5.169685 3.848575 1.079960 0.000000 10 H 3.848575 2.235233 1.081074 1.804462 0.000000 11 C 4.429639 3.457516 3.119562 3.572475 2.998060 12 H 4.884921 4.042336 3.029212 3.293529 3.273031 13 H 5.042175 3.757207 3.251174 3.519323 2.911877 14 C 3.572047 2.998257 3.705489 4.430225 3.458101 15 H 3.518276 2.912089 4.262899 5.043303 3.758359 16 H 3.294009 3.273919 4.093769 4.885013 4.042845 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.081050 1.804194 0.000000 14 C 1.327596 2.124283 2.125855 0.000000 15 H 2.125855 3.099751 2.523803 1.081051 0.000000 16 H 2.124283 2.517367 3.099750 1.081911 1.804194 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): 3.9842586 2.3928607 1.7389058 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 135.4679029481 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724860844714E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=9.56D-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 0.000495329 0.000000984 0.000090213 2 6 0.000495183 0.000001803 0.000090178 3 1 0.000050022 -0.000000163 0.000015328 4 1 0.000050012 0.000000438 0.000015332 5 6 0.000392404 -0.000003553 0.000030158 6 1 0.000035521 -0.000000501 0.000004833 7 1 0.000025372 0.000000076 -0.000004829 8 6 0.000391950 0.000005854 0.000029955 9 1 0.000035465 0.000000705 0.000004811 10 1 0.000025331 0.000000081 -0.000004856 11 6 -0.000852267 -0.000041944 -0.000116289 12 1 -0.000045260 0.000025298 0.000067599 13 1 -0.000100922 0.000024673 -0.000086811 14 6 -0.000852272 0.000037054 -0.000116437 15 1 -0.000100769 -0.000025249 -0.000086796 16 1 -0.000045099 -0.000025554 0.000067611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852272 RMS 0.000221725 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 = 0.036635618 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57663 # 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 1.371530 0.737928 -0.250402 2 6 0 1.375715 -0.730277 -0.250697 3 1 0 1.916274 1.190371 -1.084762 4 1 0 1.923062 -1.179271 -1.085217 5 6 0 0.772268 1.507498 0.661975 6 1 0 0.791807 2.586746 0.627689 7 1 0 0.217804 1.117640 1.504191 8 6 0 0.780814 -1.503619 0.661344 9 1 0 0.806508 -2.582723 0.626626 10 1 0 0.224104 -1.117267 1.503695 11 6 0 -2.051148 -0.669276 -0.427054 12 1 0 -1.596806 -1.263205 -1.209071 13 1 0 -2.494357 -1.268285 0.356256 14 6 0 -2.054660 0.658286 -0.427494 15 1 0 -2.501030 1.255460 0.355423 16 1 0 -1.603467 1.254093 -1.209905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468211 0.000000 3 H 1.094353 2.162581 0.000000 4 H 2.162581 1.094353 2.369652 0.000000 5 C 1.335584 2.490935 2.111968 3.405251 0.000000 6 H 2.127263 3.480682 2.479269 4.289134 1.079969 7 H 2.133978 2.799141 3.097220 3.858593 1.081087 8 C 2.490935 1.335584 3.405251 2.111968 3.011129 9 H 3.480683 2.127263 4.289134 2.479269 4.090517 10 H 2.799141 2.133978 3.858593 3.097220 2.810404 11 C 3.704882 3.431940 4.430723 4.060495 3.727735 12 H 3.706022 3.168339 4.286866 3.523046 4.097575 13 H 4.397500 3.954150 5.251208 4.647511 4.297590 14 C 3.431688 3.704975 4.059980 4.430744 3.146367 15 H 3.953680 4.397691 4.646606 5.251281 3.297269 16 H 3.168229 3.705850 3.522541 4.286399 3.035172 6 7 8 9 10 6 H 0.000000 7 H 1.804441 0.000000 8 C 4.090517 2.810404 0.000000 9 H 5.169490 3.848296 1.079969 0.000000 10 H 3.848296 2.234916 1.081087 1.804441 0.000000 11 C 4.449332 3.474324 3.146545 3.596904 3.017492 12 H 4.888893 4.040177 3.034687 3.299519 3.270491 13 H 5.072850 3.790279 3.297758 3.563223 2.954565 14 C 3.596490 3.017699 3.728178 4.449898 3.474888 15 H 3.562194 2.954780 4.298442 5.073954 3.791401 16 H 3.300008 3.271386 4.097724 4.888965 4.040667 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081120 1.804404 0.000000 14 C 1.327567 2.124294 2.125858 0.000000 15 H 2.125859 3.099829 2.523754 1.081120 0.000000 16 H 2.124293 2.517307 3.099828 1.082002 1.804404 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): 3.9881040 2.3530439 1.7171875 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 135.2220862511 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723674072927E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=9.51D-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 0.000446561 0.000003292 0.000084688 2 6 0.000446459 -0.000000796 0.000084682 3 1 0.000046994 -0.000000687 0.000017839 4 1 0.000046985 0.000000943 0.000017851 5 6 0.000312659 -0.000004861 -0.000002961 6 1 0.000028185 -0.000000529 0.000001765 7 1 0.000017825 0.000000723 -0.000010855 8 6 0.000312250 0.000006720 -0.000003147 9 1 0.000028137 0.000000693 0.000001747 10 1 0.000017791 -0.000000609 -0.000010887 11 6 -0.000727390 -0.000061347 -0.000077379 12 1 -0.000046652 0.000038673 0.000099427 13 1 -0.000078032 0.000038378 -0.000112361 14 6 -0.000727533 0.000057169 -0.000077526 15 1 -0.000077813 -0.000038848 -0.000112335 16 1 -0.000046427 -0.000038913 0.000099453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727533 RMS 0.000191533 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 = 0.064354997 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83779 # 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 1.383812 0.737966 -0.248090 2 6 0 1.387995 -0.730246 -0.248385 3 1 0 1.932845 1.190435 -1.079634 4 1 0 1.939634 -1.179245 -1.080087 5 6 0 0.780342 1.507436 0.661557 6 1 0 0.800531 2.586698 0.627814 7 1 0 0.221339 1.117540 1.500775 8 6 0 0.788877 -1.503509 0.660921 9 1 0 0.815217 -2.582625 0.626746 10 1 0 0.227623 -1.117142 1.500270 11 6 0 -2.070640 -0.669320 -0.428812 12 1 0 -1.595980 -1.263154 -1.198917 13 1 0 -2.534251 -1.268381 0.342692 14 6 0 -2.074148 0.658218 -0.429254 15 1 0 -2.540916 1.255335 0.341854 16 1 0 -1.602633 1.254040 -1.199756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468218 0.000000 3 H 1.094364 2.162604 0.000000 4 H 2.162604 1.094364 2.369690 0.000000 5 C 1.335559 2.490875 2.111989 3.405222 0.000000 6 H 2.127260 3.480655 2.479328 4.289150 1.079978 7 H 2.133998 2.799100 3.097270 3.858575 1.081107 8 C 2.490875 1.335559 3.405222 2.111989 3.010957 9 H 3.480655 2.127260 4.289150 2.479328 4.090358 10 H 2.799100 2.133998 3.858575 3.097270 2.810222 11 C 3.734482 3.463874 4.462080 4.094689 3.749036 12 H 3.713182 3.176729 4.299644 3.538606 4.096882 13 H 4.441359 4.002871 5.293746 4.695519 4.335132 14 C 3.463621 3.734566 4.094172 4.462096 3.171617 15 H 4.002399 4.441538 4.694612 5.293810 3.346121 16 H 3.176610 3.712998 3.538090 4.299169 3.034348 6 7 8 9 10 6 H 0.000000 7 H 1.804425 0.000000 8 C 4.090358 2.810222 0.000000 9 H 5.169344 3.848095 1.079978 0.000000 10 H 3.848095 2.234690 1.081107 1.804425 0.000000 11 C 4.467856 3.488458 3.171786 3.619822 3.033795 12 H 4.888924 4.032207 3.033861 3.299685 3.260746 13 H 5.105262 3.824532 3.346600 3.609274 2.998468 14 C 3.619420 3.034015 3.749461 4.468403 3.488999 15 H 3.608264 2.998689 4.335959 5.106342 3.825622 16 H 3.300180 3.261652 4.097013 4.888978 4.032676 11 12 13 14 15 11 C 0.000000 12 H 1.082129 0.000000 13 H 1.081216 1.804699 0.000000 14 C 1.327543 2.124311 2.125883 0.000000 15 H 2.125884 3.099947 2.523725 1.081216 0.000000 16 H 2.124311 2.517203 3.099946 1.082129 1.804699 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): 3.9933188 2.3154302 1.6962170 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 134.9910304120 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000415 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722630853322E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 0.000404239 0.000006780 0.000081102 2 6 0.000404184 -0.000004542 0.000081125 3 1 0.000043541 -0.000001394 0.000021026 4 1 0.000043529 0.000001630 0.000021048 5 6 0.000248811 -0.000008097 -0.000031521 6 1 0.000022302 -0.000000707 -0.000000647 7 1 0.000012480 0.000001426 -0.000017003 8 6 0.000248429 0.000009606 -0.000031694 9 1 0.000022260 0.000000839 -0.000000661 10 1 0.000012456 -0.000001342 -0.000017041 11 6 -0.000624351 -0.000089751 -0.000044999 12 1 -0.000058017 0.000058024 0.000141916 13 1 -0.000048905 0.000058203 -0.000149750 14 6 -0.000624675 0.000086163 -0.000045153 15 1 -0.000048586 -0.000058544 -0.000149709 16 1 -0.000057697 -0.000058294 0.000141960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624675 RMS 0.000169686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106012985 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09891 # 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 1.396320 0.738004 -0.245715 2 6 0 1.400501 -0.730214 -0.246011 3 1 0 1.950699 1.190496 -1.073712 4 1 0 1.957491 -1.179207 -1.074159 5 6 0 0.787429 1.507391 0.660353 6 1 0 0.808242 2.586667 0.627130 7 1 0 0.222882 1.117466 1.495876 8 6 0 0.795952 -1.503422 0.659713 9 1 0 0.822915 -2.582548 0.626058 10 1 0 0.229150 -1.117054 1.495362 11 6 0 -2.089353 -0.669363 -0.429841 12 1 0 -1.590658 -1.263066 -1.184948 13 1 0 -2.577109 -1.268497 0.326748 14 6 0 -2.092857 0.658154 -0.430286 15 1 0 -2.583766 1.255211 0.325906 16 1 0 -1.597302 1.253975 -1.185790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468224 0.000000 3 H 1.094377 2.162621 0.000000 4 H 2.162621 1.094378 2.369713 0.000000 5 C 1.335539 2.490829 2.112013 3.405201 0.000000 6 H 2.127264 3.480639 2.479389 4.289169 1.079988 7 H 2.134031 2.799085 3.097332 3.858582 1.081135 8 C 2.490830 1.335539 3.405201 2.112014 3.010825 9 H 3.480639 2.127264 4.289169 2.479389 4.090237 10 H 2.799085 2.134031 3.858582 3.097332 2.810094 11 C 3.763576 3.495222 4.493959 4.129411 3.768641 12 H 3.715976 3.180026 4.309703 3.550868 4.090949 13 H 4.487973 4.054526 5.339379 4.746905 4.374581 14 C 3.494968 3.763652 4.128890 4.493972 3.194799 15 H 4.054053 4.488139 4.745997 5.339437 3.397117 16 H 3.179897 3.715779 3.550338 4.309221 3.026451 6 7 8 9 10 6 H 0.000000 7 H 1.804416 0.000000 8 C 4.090237 2.810094 0.000000 9 H 5.169237 3.847951 1.079988 0.000000 10 H 3.847951 2.234529 1.081135 1.804416 0.000000 11 C 4.484973 3.499654 3.194960 3.640948 3.046686 12 H 4.884546 4.017795 3.025963 3.293343 3.243005 13 H 5.139369 3.860004 3.397587 3.657387 3.043630 14 C 3.640559 3.046919 3.769048 4.485503 3.500172 15 H 3.656396 3.043859 4.375383 5.140425 3.861059 16 H 3.293842 3.243924 4.091062 4.884583 4.018244 11 12 13 14 15 11 C 0.000000 12 H 1.082296 0.000000 13 H 1.081339 1.805087 0.000000 14 C 1.327522 2.124336 2.125931 0.000000 15 H 2.125932 3.100107 2.523717 1.081339 0.000000 16 H 2.124336 2.517049 3.100106 1.082296 1.805087 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): 4.0000215 2.2803580 1.6762088 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 134.7780309846 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000422 -0.000001 -0.000045 Rot= 1.000000 -0.000001 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721694116171E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-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 0.000368060 0.000011230 0.000079424 2 6 0.000368051 -0.000009216 0.000079470 3 1 0.000039777 -0.000002254 0.000024775 4 1 0.000039759 0.000002468 0.000024808 5 6 0.000198923 -0.000012778 -0.000056269 6 1 0.000017659 -0.000000991 -0.000002548 7 1 0.000009077 0.000002191 -0.000023174 8 6 0.000198551 0.000014017 -0.000056433 9 1 0.000017621 0.000001098 -0.000002559 10 1 0.000009065 -0.000002126 -0.000023220 11 6 -0.000540861 -0.000127831 -0.000018306 12 1 -0.000081499 0.000083799 0.000194974 13 1 -0.000011091 0.000084606 -0.000198788 14 6 -0.000541405 0.000124722 -0.000018469 15 1 -0.000010637 -0.000084780 -0.000198726 16 1 -0.000081048 -0.000084155 0.000195041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541405 RMS 0.000157516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169447413 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36001 # 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 1.408868 0.738042 -0.243315 2 6 0 1.413048 -0.730181 -0.243610 3 1 0 1.969514 1.190552 -1.067090 4 1 0 1.976310 -1.179162 -1.067532 5 6 0 0.793494 1.507359 0.658401 6 1 0 0.814915 2.586650 0.625685 7 1 0 0.222529 1.117413 1.489587 8 6 0 0.802007 -1.503353 0.657757 9 1 0 0.829576 -2.582490 0.624610 10 1 0 0.228781 -1.116997 1.489064 11 6 0 -2.107085 -0.669405 -0.430147 12 1 0 -1.580874 -1.262937 -1.166777 13 1 0 -2.622474 -1.268631 0.308033 14 6 0 -2.110585 0.658094 -0.430593 15 1 0 -2.629124 1.255090 0.307187 16 1 0 -1.587511 1.253897 -1.167623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468229 0.000000 3 H 1.094393 2.162636 0.000000 4 H 2.162636 1.094393 2.369724 0.000000 5 C 1.335525 2.490795 2.112039 3.405186 0.000000 6 H 2.127274 3.480633 2.479451 4.289191 1.079999 7 H 2.134074 2.799091 3.097403 3.858609 1.081170 8 C 2.490795 1.335525 3.405187 2.112039 3.010724 9 H 3.480633 2.127274 4.289191 2.479451 4.090148 10 H 2.799091 2.134074 3.858609 3.097403 2.810008 11 C 3.791799 3.525595 4.525903 4.164160 3.786370 12 H 3.714197 3.177992 4.316805 3.559555 4.079637 13 H 4.536787 4.108487 5.387476 4.800937 4.415621 14 C 3.525339 3.791867 4.163634 4.525916 3.215716 15 H 4.108013 4.536941 4.800029 5.387528 3.449827 16 H 3.177851 3.713989 3.559009 4.316320 3.011277 6 7 8 9 10 6 H 0.000000 7 H 1.804412 0.000000 8 C 4.090148 2.810008 0.000000 9 H 5.169161 3.847853 1.079999 0.000000 10 H 3.847853 2.234419 1.081170 1.804412 0.000000 11 C 4.500529 3.507877 3.215869 3.660106 3.056137 12 H 4.875659 3.996824 3.010788 3.280329 3.217086 13 H 5.174914 3.896578 3.450285 3.707168 3.089899 14 C 3.659727 3.056384 3.786759 4.501042 3.508370 15 H 3.706198 3.090138 4.416397 5.175943 3.897596 16 H 3.280828 3.218018 4.079734 4.875682 3.997254 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.081483 1.805554 0.000000 14 C 1.327504 2.124364 2.125998 0.000000 15 H 2.125998 3.100300 2.523730 1.081483 0.000000 16 H 2.124364 2.516843 3.100299 1.082497 1.805554 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): 4.0082352 2.2480570 1.6573359 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 134.5855722571 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.720831374653E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 0.000337669 0.000016044 0.000079135 2 6 0.000337700 -0.000014221 0.000079201 3 1 0.000035941 -0.000003161 0.000028653 4 1 0.000035919 0.000003354 0.000028698 5 6 0.000161126 -0.000018071 -0.000077200 6 1 0.000014078 -0.000001311 -0.000004038 7 1 0.000007212 0.000002949 -0.000028925 8 6 0.000160761 0.000019107 -0.000077350 9 1 0.000014044 0.000001400 -0.000004044 10 1 0.000007208 -0.000002894 -0.000028981 11 6 -0.000474692 -0.000173266 0.000003248 12 1 -0.000117223 0.000114436 0.000254259 13 1 0.000035871 0.000116016 -0.000255092 14 6 -0.000475483 0.000170539 0.000003080 15 1 0.000036486 -0.000115979 -0.000255004 16 1 -0.000116616 -0.000114941 0.000254358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475483 RMS 0.000155800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248142601 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62112 # 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 1.421283 0.738079 -0.240921 2 6 0 1.425462 -0.730149 -0.241215 3 1 0 1.988901 1.190606 -1.059919 4 1 0 1.995704 -1.179111 -1.060353 5 6 0 0.798607 1.507338 0.655802 6 1 0 0.820620 2.586643 0.623582 7 1 0 0.220565 1.117378 1.482127 8 6 0 0.807110 -1.503300 0.655154 9 1 0 0.835269 -2.582449 0.622505 10 1 0 0.226798 -1.116967 1.481592 11 6 0 -2.123743 -0.669445 -0.429800 12 1 0 -1.567248 -1.262770 -1.144333 13 1 0 -2.669538 -1.268780 0.286323 14 6 0 -2.127239 0.658038 -0.430247 15 1 0 -2.676181 1.254972 0.285475 16 1 0 -1.573876 1.253805 -1.145179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468234 0.000000 3 H 1.094408 2.162647 0.000000 4 H 2.162647 1.094408 2.369727 0.000000 5 C 1.335514 2.490770 2.112065 3.405177 0.000000 6 H 2.127287 3.480635 2.479511 4.289214 1.080010 7 H 2.134124 2.799114 3.097478 3.858650 1.081210 8 C 2.490770 1.335514 3.405178 2.112065 3.010649 9 H 3.480635 2.127287 4.289214 2.479511 4.090086 10 H 2.799114 2.134124 3.858650 3.097479 2.809959 11 C 3.818901 3.554730 4.557486 4.198476 3.802242 12 H 3.708216 3.171060 4.321155 3.564924 4.063404 13 H 4.586968 4.163825 5.437094 4.856548 4.457732 14 C 3.554470 3.818964 4.197943 4.557501 3.234407 15 H 4.163350 4.587111 4.855638 5.437143 3.503568 16 H 3.170904 3.707999 3.564357 4.320669 2.989396 6 7 8 9 10 6 H 0.000000 7 H 1.804412 0.000000 8 C 4.090087 2.809959 0.000000 9 H 5.169112 3.847795 1.080010 0.000000 10 H 3.847795 2.234353 1.081210 1.804413 0.000000 11 C 4.514531 3.513400 3.234553 3.677320 3.062473 12 H 4.862655 3.969845 2.988910 3.261190 3.183605 13 H 5.211451 3.934004 3.504014 3.757981 3.136954 14 C 3.676947 3.062736 3.802615 4.515030 3.513867 15 H 3.757031 3.137204 4.458480 5.212454 3.934982 16 H 3.261684 3.184552 4.063486 4.862668 3.970254 11 12 13 14 15 11 C 0.000000 12 H 1.082718 0.000000 13 H 1.081631 1.806060 0.000000 14 C 1.327488 2.124386 2.126073 0.000000 15 H 2.126074 3.100502 2.523761 1.081631 0.000000 16 H 2.124386 2.516585 3.100501 1.082718 1.806060 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): 4.0178587 2.2185187 1.6396587 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 134.4142592338 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.720016557429E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.33D-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 0.000312554 0.000020418 0.000079398 2 6 0.000312622 -0.000018758 0.000079485 3 1 0.000032344 -0.000003965 0.000032016 4 1 0.000032310 0.000004139 0.000032075 5 6 0.000133621 -0.000022940 -0.000093704 6 1 0.000011407 -0.000001595 -0.000005172 7 1 0.000006392 0.000003588 -0.000033593 8 6 0.000133265 0.000023834 -0.000093837 9 1 0.000011375 0.000001669 -0.000005173 10 1 0.000006404 -0.000003540 -0.000033659 11 6 -0.000423598 -0.000220425 0.000019928 12 1 -0.000162069 0.000146130 0.000311262 13 1 0.000089265 0.000148627 -0.000310148 14 6 -0.000424634 0.000217996 0.000019748 15 1 0.000090044 -0.000148337 -0.000310025 16 1 -0.000161303 -0.000146841 0.000311400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424634 RMS 0.000162542 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 = 0.000000560 at pt 19 Maximum DWI gradient std dev = 0.332938684 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88227 # 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 1.433456 0.738115 -0.238552 2 6 0 1.437635 -0.730118 -0.238843 3 1 0 2.008491 1.190657 -1.052372 4 1 0 2.015301 -1.179057 -1.052796 5 6 0 0.802944 1.507326 0.652706 6 1 0 0.825526 2.586646 0.620966 7 1 0 0.217426 1.117361 1.473803 8 6 0 0.811437 -1.503261 0.652054 9 1 0 0.840166 -2.582422 0.619888 10 1 0 0.223642 -1.116961 1.473258 11 6 0 -2.139403 -0.669483 -0.428935 12 1 0 -1.550911 -1.262572 -1.117898 13 1 0 -2.717321 -1.268940 0.261625 14 6 0 -2.142895 0.657986 -0.429381 15 1 0 -2.723957 1.254859 0.260779 16 1 0 -1.557530 1.253700 -1.118742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468239 0.000000 3 H 1.094423 2.162657 0.000000 4 H 2.162657 1.094424 2.369723 0.000000 5 C 1.335504 2.490753 2.112087 3.405172 0.000000 6 H 2.127303 3.480643 2.479567 4.289238 1.080023 7 H 2.134178 2.799151 3.097555 3.858704 1.081252 8 C 2.490753 1.335504 3.405172 2.112087 3.010598 9 H 3.480643 2.127303 4.289238 2.479567 4.090049 10 H 2.799152 2.134178 3.858704 3.097555 2.809943 11 C 3.844854 3.582599 4.588444 4.232073 3.816524 12 H 3.698979 3.160325 4.323421 3.567785 4.043267 13 H 4.637607 4.219533 5.487213 4.912586 4.500318 14 C 3.582336 3.844911 4.231532 4.588461 3.251194 15 H 4.219057 4.637738 4.911675 5.487258 3.557581 16 H 3.160152 3.698753 3.567195 4.322936 2.962126 6 7 8 9 10 6 H 0.000000 7 H 1.804416 0.000000 8 C 4.090049 2.809943 0.000000 9 H 5.169089 3.847775 1.080023 0.000000 10 H 3.847775 2.234331 1.081252 1.804416 0.000000 11 C 4.527193 3.516798 3.251336 3.692858 3.066359 12 H 4.846399 3.938021 2.961647 3.237153 3.143936 13 H 5.248470 3.971970 3.558016 3.809108 3.184402 14 C 3.692490 3.066635 3.816880 4.527678 3.517239 15 H 3.808179 3.184661 4.501037 5.249444 3.972905 16 H 3.237636 3.144892 4.043335 4.846402 3.938410 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081763 1.806554 0.000000 14 C 1.327473 2.124392 2.126146 0.000000 15 H 2.126146 3.100684 2.523807 1.081763 0.000000 16 H 2.124392 2.516280 3.100684 1.082934 1.806553 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): 4.0286734 2.1914306 1.6230823 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 134.2621784088 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000406 -0.000001 -0.000035 Rot= 1.000000 -0.000001 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719231987999E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.96D-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=1.55D-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 0.000291883 0.000023665 0.000079384 2 6 0.000291976 -0.000022130 0.000079477 3 1 0.000029205 -0.000004539 0.000034303 4 1 0.000029165 0.000004695 0.000034364 5 6 0.000114850 -0.000026535 -0.000104962 6 1 0.000009540 -0.000001784 -0.000005954 7 1 0.000006198 0.000004011 -0.000036604 8 6 0.000114512 0.000027322 -0.000105064 9 1 0.000009510 0.000001847 -0.000005952 10 1 0.000006218 -0.000003963 -0.000036667 11 6 -0.000385361 -0.000262279 0.000031770 12 1 -0.000210207 0.000174130 0.000356349 13 1 0.000143745 0.000177678 -0.000354361 14 6 -0.000386596 0.000260077 0.000031591 15 1 0.000144668 -0.000177116 -0.000354201 16 1 -0.000209305 -0.000175080 0.000356528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386596 RMS 0.000172971 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.419973192 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 1.433091 0.738115 -0.238676 2 6 0 1.437270 -0.730120 -0.238968 3 1 0 2.007818 1.190658 -1.052664 4 1 0 2.014629 -1.179061 -1.053088 5 6 0 0.802894 1.507323 0.652758 6 1 0 0.825448 2.586645 0.621007 7 1 0 0.217708 1.117360 1.474044 8 6 0 0.811387 -1.503258 0.652107 9 1 0 0.840089 -2.582421 0.619929 10 1 0 0.223925 -1.116958 1.473499 11 6 0 -2.139014 -0.669482 -0.428871 12 1 0 -1.549562 -1.262546 -1.115837 13 1 0 -2.717894 -1.268933 0.259678 14 6 0 -2.142505 0.657988 -0.429317 15 1 0 -2.724530 1.254848 0.258832 16 1 0 -1.556180 1.253683 -1.116681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468241 0.000000 3 H 1.094387 2.162641 0.000000 4 H 2.162641 1.094387 2.369728 0.000000 5 C 1.335472 2.490735 2.112009 3.405124 0.000000 6 H 2.127286 3.480634 2.479506 4.289205 1.080024 7 H 2.134102 2.799093 3.097437 3.858609 1.081215 8 C 2.490736 1.335472 3.405125 2.112009 3.010594 9 H 3.480634 2.127286 4.289205 2.479506 4.090045 10 H 2.799093 2.134102 3.858609 3.097437 2.809924 11 C 3.844143 3.581835 4.587532 4.231083 3.816179 12 H 3.697062 3.158091 4.321707 3.565720 4.041553 13 H 4.637593 4.219520 5.486728 4.912046 4.500895 14 C 3.581571 3.844199 4.230542 4.587549 3.250790 15 H 4.219044 4.637723 4.911136 5.486772 3.558320 16 H 3.157917 3.696836 3.565130 4.321222 2.959810 6 7 8 9 10 6 H 0.000000 7 H 1.804389 0.000000 8 C 4.090046 2.809924 0.000000 9 H 5.169087 3.847759 1.080024 0.000000 10 H 3.847759 2.234326 1.081215 1.804389 0.000000 11 C 4.526880 3.516820 3.250932 3.692474 3.066386 12 H 4.844953 3.936328 2.959332 3.235024 3.141832 13 H 5.248934 3.973264 3.558754 3.809760 3.186025 14 C 3.692106 3.066661 3.816536 4.527365 3.517262 15 H 3.808831 3.186284 4.501613 5.249907 3.974200 16 H 3.235506 3.142788 4.041622 4.844957 3.936717 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 H 1.080992 1.804739 0.000000 14 C 1.327475 2.123992 2.125749 0.000000 15 H 2.125749 3.099603 2.523789 1.080992 0.000000 16 H 2.123992 2.516238 3.099602 1.082173 1.804738 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): 4.0288794 2.1922069 1.6234775 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 134.2734795195 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.719217151590E-01 A.U. after 9 cycles NFock= 8 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 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 0.000306532 0.000000972 0.000059515 2 6 0.000306529 0.000000718 0.000059569 3 1 0.000041737 0.000000092 0.000016364 4 1 0.000041753 0.000000132 0.000016385 5 6 0.000104073 -0.000000205 -0.000083677 6 1 0.000009912 0.000000018 -0.000006033 7 1 -0.000007307 0.000000007 -0.000018448 8 6 0.000103855 0.000000864 -0.000083742 9 1 0.000009894 0.000000044 -0.000006032 10 1 -0.000007341 -0.000000033 -0.000018469 11 6 -0.000389221 -0.000001435 0.000027679 12 1 0.000037585 0.000000879 0.000063617 13 1 -0.000103264 0.000000061 -0.000059042 14 6 -0.000389104 -0.000000797 0.000027723 15 1 -0.000103244 -0.000000656 -0.000059034 16 1 0.000037609 -0.000000660 0.000063626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389221 RMS 0.000109865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007626619 Magnitude of analytic gradient = 0.0007611669 Magnitude of difference = 0.0000048402 Angle between gradients (degrees)= 0.3462 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692766574 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14346 # 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 1.445373 0.738151 -0.236219 2 6 0 1.449552 -0.730089 -0.236508 3 1 0 2.028002 1.190706 -1.044634 4 1 0 2.034819 -1.179001 -1.045048 5 6 0 0.806779 1.507323 0.649285 6 1 0 0.829900 2.586660 0.617999 7 1 0 0.213655 1.117366 1.464965 8 6 0 0.815265 -1.503234 0.648632 9 1 0 0.844532 -2.582408 0.616923 10 1 0 0.219857 -1.116980 1.464412 11 6 0 -2.154323 -0.669518 -0.427709 12 1 0 -1.533369 -1.262353 -1.088076 13 1 0 -2.764841 -1.269107 0.234211 14 6 0 -2.157810 0.657936 -0.428153 15 1 0 -2.771468 1.254751 0.233370 16 1 0 -1.539976 1.253584 -1.088914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468246 0.000000 3 H 1.094438 2.162666 0.000000 4 H 2.162666 1.094439 2.369716 0.000000 5 C 1.335495 2.490743 2.112106 3.405170 0.000000 6 H 2.127318 3.480657 2.479614 4.289261 1.080037 7 H 2.134236 2.799204 3.097631 3.858770 1.081294 8 C 2.490744 1.335495 3.405171 2.112106 3.010569 9 H 3.480657 2.127317 4.289261 2.479613 4.090034 10 H 2.799204 2.134236 3.858770 3.097632 2.809960 11 C 3.869885 3.609452 4.618751 4.264925 3.829711 12 H 3.687896 3.147426 4.324666 3.569420 4.020674 13 H 4.687887 4.274719 5.536918 4.968033 4.542832 14 C 3.609182 3.869935 4.264376 4.618769 3.266668 15 H 4.274241 4.688004 4.967122 5.536957 3.611181 16 H 3.147232 3.687659 3.568806 4.324182 2.931379 6 7 8 9 10 6 H 0.000000 7 H 1.804421 0.000000 8 C 4.090034 2.809960 0.000000 9 H 5.169089 3.847793 1.080037 0.000000 10 H 3.847793 2.234354 1.081295 1.804421 0.000000 11 C 4.538919 3.518876 3.266809 3.707228 3.068725 12 H 4.828108 3.902969 2.930914 3.209982 3.100020 13 H 5.285488 4.010168 3.611608 3.859897 3.231866 14 C 3.706861 3.069009 3.830051 4.539391 3.519293 15 H 3.858985 3.232129 4.543520 5.286432 4.011059 16 H 3.210444 3.100980 4.020729 4.828104 3.903339 11 12 13 14 15 11 C 0.000000 12 H 1.083107 0.000000 13 H 1.081840 1.806934 0.000000 14 C 1.327459 2.124367 2.126195 0.000000 15 H 2.126195 3.100793 2.523867 1.081840 0.000000 16 H 2.124367 2.515945 3.100793 1.083106 1.806933 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): 4.0403701 2.1661884 1.6073541 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 134.1249571143 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.718468783812E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=8.72D-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 0.000274248 0.000025777 0.000078806 2 6 0.000274355 -0.000024344 0.000078895 3 1 0.000026397 -0.000004879 0.000035416 4 1 0.000026351 0.000005018 0.000035474 5 6 0.000103708 -0.000028806 -0.000110587 6 1 0.000008371 -0.000001889 -0.000006379 7 1 0.000006547 0.000004223 -0.000037900 8 6 0.000103401 0.000029525 -0.000110645 9 1 0.000008343 0.000001944 -0.000006373 10 1 0.000006578 -0.000004171 -0.000037953 11 6 -0.000357779 -0.000286302 0.000038602 12 1 -0.000247560 0.000189885 0.000374629 13 1 0.000185869 0.000194517 -0.000372738 14 6 -0.000359095 0.000284265 0.000038441 15 1 0.000186861 -0.000193717 -0.000372539 16 1 -0.000246597 -0.000191047 0.000374851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374851 RMS 0.000179102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462061966 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 1.444933 0.738151 -0.236378 2 6 0 1.449112 -0.730091 -0.236667 3 1 0 2.027182 1.190706 -1.045012 4 1 0 2.033998 -1.179006 -1.045427 5 6 0 0.806735 1.507321 0.649361 6 1 0 0.829825 2.586658 0.618060 7 1 0 0.214018 1.117364 1.465286 8 6 0 0.815221 -1.503231 0.648708 9 1 0 0.844458 -2.582407 0.616984 10 1 0 0.220222 -1.116977 1.464733 11 6 0 -2.153869 -0.669518 -0.427637 12 1 0 -1.531977 -1.262325 -1.085781 13 1 0 -2.765333 -1.269097 0.232037 14 6 0 -2.157356 0.657938 -0.428081 15 1 0 -2.771960 1.254738 0.231196 16 1 0 -1.538583 1.253565 -1.086618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468248 0.000000 3 H 1.094399 2.162648 0.000000 4 H 2.162648 1.094399 2.369722 0.000000 5 C 1.335460 2.490724 2.112021 3.405118 0.000000 6 H 2.127299 3.480647 2.479547 4.289225 1.080038 7 H 2.134154 2.799141 3.097504 3.858668 1.081255 8 C 2.490724 1.335460 3.405119 2.112021 3.010564 9 H 3.480647 2.127299 4.289225 2.479547 4.090030 10 H 2.799141 2.134153 3.858668 3.097504 2.809941 11 C 3.869042 3.608546 4.617658 4.263739 3.829325 12 H 3.685835 3.145021 4.322804 3.567176 4.018859 13 H 4.687728 4.274548 5.536216 4.967254 4.543383 14 C 3.608277 3.869092 4.263191 4.617675 3.266216 15 H 4.274070 4.687845 4.966344 5.536254 3.611886 16 H 3.144826 3.685598 3.566562 4.322318 2.928914 6 7 8 9 10 6 H 0.000000 7 H 1.804393 0.000000 8 C 4.090030 2.809940 0.000000 9 H 5.169086 3.847776 1.080038 0.000000 10 H 3.847776 2.234350 1.081255 1.804393 0.000000 11 C 4.538567 3.518948 3.266357 3.706797 3.068809 12 H 4.826578 3.901200 2.928450 3.207719 3.097812 13 H 5.285927 4.011563 3.612312 3.860513 3.233608 14 C 3.706430 3.069092 3.829665 4.539040 3.519366 15 H 3.859603 3.233870 4.544071 5.286870 4.012455 16 H 3.208181 3.098770 4.018915 4.826575 3.901570 11 12 13 14 15 11 C 0.000000 12 H 1.082277 0.000000 13 H 1.080997 1.804954 0.000000 14 C 1.327460 2.123930 2.125760 0.000000 15 H 2.125761 3.099612 2.523844 1.080997 0.000000 16 H 2.123930 2.515899 3.099611 1.082276 1.804953 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): 4.0405521 2.1670693 1.6078133 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 134.1375424457 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.718451299020E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-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 0.000290766 0.000000968 0.000057060 2 6 0.000290759 0.000000626 0.000057115 3 1 0.000040041 0.000000078 0.000016146 4 1 0.000040050 0.000000135 0.000016163 5 6 0.000091509 -0.000000002 -0.000086871 6 1 0.000008742 0.000000036 -0.000006399 7 1 -0.000007878 0.000000059 -0.000018614 8 6 0.000091339 0.000000590 -0.000086897 9 1 0.000008728 0.000000019 -0.000006395 10 1 -0.000007902 -0.000000089 -0.000018629 11 6 -0.000362024 -0.000001550 0.000033228 12 1 0.000037646 0.000001038 0.000068680 13 1 -0.000098795 0.000000213 -0.000063317 14 6 -0.000361885 -0.000000519 0.000033332 15 1 -0.000098771 -0.000000788 -0.000063300 16 1 0.000037675 -0.000000813 0.000068699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362024 RMS 0.000103707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007207119 Magnitude of analytic gradient = 0.0007185049 Magnitude of difference = 0.0000063821 Angle between gradients (degrees)= 0.4768 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765563070 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40469 # 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 1.457070 0.738187 -0.233910 2 6 0 1.461248 -0.730061 -0.234197 3 1 0 2.047252 1.190752 -1.036840 4 1 0 2.054072 -1.178946 -1.037247 5 6 0 0.810389 1.507330 0.645717 6 1 0 0.834008 2.586683 0.614847 7 1 0 0.209749 1.117392 1.455943 8 6 0 0.818868 -1.503216 0.645063 9 1 0 0.848634 -2.582406 0.613773 10 1 0 0.215943 -1.117021 1.455384 11 6 0 -2.168812 -0.669553 -0.426312 12 1 0 -1.515879 -1.262123 -1.055602 13 1 0 -2.811471 -1.269274 0.204425 14 6 0 -2.172293 0.657888 -0.426749 15 1 0 -2.818087 1.254646 0.203595 16 1 0 -1.522472 1.253460 -1.056428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468254 0.000000 3 H 1.094452 2.162674 0.000000 4 H 2.162674 1.094453 2.369708 0.000000 5 C 1.335485 2.490740 2.112119 3.405171 0.000000 6 H 2.127330 3.480675 2.479648 4.289281 1.080053 7 H 2.134293 2.799269 3.097703 3.858846 1.081335 8 C 2.490740 1.335485 3.405171 2.112119 3.010558 9 H 3.480675 2.127329 4.289281 2.479647 4.090039 10 H 2.799269 2.134293 3.858846 3.097703 2.810008 11 C 3.894326 3.635644 4.648513 4.297147 3.842356 12 H 3.676254 3.133861 4.325835 3.570967 3.996983 13 H 4.737350 4.328888 5.585665 5.022292 4.584990 14 C 3.635369 3.894367 4.296593 4.648529 3.281481 15 H 4.328407 4.737450 5.021382 5.585695 3.664035 16 H 3.133642 3.676004 3.570328 4.325347 2.898963 6 7 8 9 10 6 H 0.000000 7 H 1.804427 0.000000 8 C 4.090039 2.810007 0.000000 9 H 5.169109 3.847847 1.080053 0.000000 10 H 3.847848 2.234422 1.081335 1.804427 0.000000 11 C 4.550166 3.520456 3.281626 3.720990 3.070515 12 H 4.808916 3.866231 2.898522 3.181333 3.053737 13 H 5.322252 4.048487 3.664458 3.910019 3.279224 14 C 3.720620 3.070797 3.842681 4.550624 3.520851 15 H 3.909123 3.279482 4.585645 5.323162 4.049335 16 H 3.181767 3.054686 3.997025 4.808906 3.866583 11 12 13 14 15 11 C 0.000000 12 H 1.083268 0.000000 13 H 1.081899 1.807285 0.000000 14 C 1.327445 2.124330 2.126237 0.000000 15 H 2.126236 3.100879 2.523929 1.081899 0.000000 16 H 2.124330 2.515592 3.100880 1.083267 1.807284 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): 4.0526162 2.1421260 1.5921789 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 133.9970679349 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000403 -0.000001 -0.000040 Rot= 1.000000 -0.000001 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) = 0.717729125356E-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=1.90D-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=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258851 0.000026128 0.000076856 2 6 0.000258950 -0.000024766 0.000076921 3 1 0.000024112 -0.000004882 0.000034880 4 1 0.000024066 0.000005002 0.000034917 5 6 0.000098879 -0.000029058 -0.000109731 6 1 0.000007811 -0.000001854 -0.000006419 7 1 0.000007084 0.000004146 -0.000037014 8 6 0.000098618 0.000029730 -0.000109729 9 1 0.000007786 0.000001905 -0.000006412 10 1 0.000007115 -0.000004087 -0.000037041 11 6 -0.000338818 -0.000304104 0.000040385 12 1 -0.000284254 0.000201371 0.000380680 13 1 0.000226097 0.000207272 -0.000379871 14 6 -0.000340163 0.000302185 0.000040252 15 1 0.000227128 -0.000206222 -0.000379626 16 1 -0.000283263 -0.000202765 0.000380950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380950 RMS 0.000184059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511619980 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456569 0.738187 -0.234096 2 6 0 1.460748 -0.730063 -0.234383 3 1 0 2.046313 1.190752 -1.037293 4 1 0 2.053133 -1.178951 -1.037701 5 6 0 0.810347 1.507327 0.645815 6 1 0 0.833933 2.586682 0.614927 7 1 0 0.210177 1.117392 1.456338 8 6 0 0.818827 -1.503215 0.645162 9 1 0 0.848559 -2.582405 0.613853 10 1 0 0.216371 -1.117019 1.455779 11 6 0 -2.168305 -0.669552 -0.426236 12 1 0 -1.514465 -1.262096 -1.053089 13 1 0 -2.811885 -1.269263 0.202029 14 6 0 -2.171785 0.657890 -0.426673 15 1 0 -2.818501 1.254632 0.201199 16 1 0 -1.521058 1.253442 -1.053914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468256 0.000000 3 H 1.094413 2.162657 0.000000 4 H 2.162657 1.094413 2.369713 0.000000 5 C 1.335449 2.490720 2.112034 3.405119 0.000000 6 H 2.127311 3.480664 2.479580 4.289244 1.080054 7 H 2.134211 2.799206 3.097575 3.858744 1.081296 8 C 2.490721 1.335449 3.405119 2.112034 3.010554 9 H 3.480664 2.127310 4.289244 2.479579 4.090036 10 H 2.799207 2.134211 3.858744 3.097575 2.809990 11 C 3.893374 3.634624 4.647271 4.295802 3.841935 12 H 3.674089 3.131331 4.323871 3.568600 3.995089 13 H 4.737062 4.328577 5.584773 5.021303 4.585517 14 C 3.634349 3.893415 4.295248 4.647286 3.280989 15 H 4.328097 4.737163 5.020394 5.584802 3.664707 16 H 3.131111 3.673838 3.567961 4.323383 2.896376 6 7 8 9 10 6 H 0.000000 7 H 1.804399 0.000000 8 C 4.090036 2.809990 0.000000 9 H 5.169108 3.847832 1.080054 0.000000 10 H 3.847833 2.234420 1.081296 1.804400 0.000000 11 C 4.549781 3.520572 3.281135 3.720519 3.070650 12 H 4.807322 3.864399 2.895937 3.178962 3.051436 13 H 5.322667 4.049972 3.665129 3.910601 3.281068 14 C 3.720150 3.070931 3.842260 4.550240 3.520969 15 H 3.909706 3.281325 4.586172 5.323577 4.050821 16 H 3.179394 3.052384 3.995132 4.807313 3.864752 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805179 0.000000 14 C 1.327446 2.123867 2.125773 0.000000 15 H 2.125773 3.099624 2.523904 1.081002 0.000000 16 H 2.123867 2.515547 3.099623 1.082386 1.805178 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): 4.0527702 2.1430867 1.5926885 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 134.0106253173 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.717709569519E-01 A.U. after 9 cycles NFock= 8 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 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 0.000276060 0.000000966 0.000054819 2 6 0.000276036 0.000000539 0.000054867 3 1 0.000037938 0.000000065 0.000015572 4 1 0.000037939 0.000000135 0.000015584 5 6 0.000086479 0.000000178 -0.000085039 6 1 0.000008186 0.000000053 -0.000006367 7 1 -0.000007326 0.000000111 -0.000017985 8 6 0.000086366 0.000000379 -0.000085017 9 1 0.000008175 -0.000000001 -0.000006359 10 1 -0.000007338 -0.000000137 -0.000017991 11 6 -0.000343318 -0.000001727 0.000033584 12 1 0.000034315 0.000001183 0.000071034 13 1 -0.000092372 0.000000407 -0.000065777 14 6 -0.000343147 -0.000000230 0.000033758 15 1 -0.000092342 -0.000000949 -0.000065749 16 1 0.000034350 -0.000000972 0.000071065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343318 RMS 0.000098764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871513 Magnitude of analytic gradient = 0.0006842557 Magnitude of difference = 0.0000079404 Angle between gradients (degrees)= 0.6178 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.821962996 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.66589 # 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 1.468657 0.738223 -0.231600 2 6 0 1.472834 -0.730034 -0.231885 3 1 0 2.066163 1.190798 -1.029107 4 1 0 2.072981 -1.178892 -1.029510 5 6 0 0.814086 1.507344 0.642175 6 1 0 0.838154 2.586715 0.611674 7 1 0 0.206212 1.117442 1.447054 8 6 0 0.822562 -1.503207 0.641524 9 1 0 0.852774 -2.582412 0.610604 10 1 0 0.212403 -1.117083 1.446496 11 6 0 -2.183287 -0.669587 -0.424939 12 1 0 -1.499870 -1.261900 -1.021451 13 1 0 -2.856622 -1.269436 0.172836 14 6 0 -2.186759 0.657839 -0.425368 15 1 0 -2.863223 1.254543 0.172023 16 1 0 -1.506447 1.253336 -1.022258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468264 0.000000 3 H 1.094465 2.162683 0.000000 4 H 2.162683 1.094466 2.369699 0.000000 5 C 1.335475 2.490741 2.112128 3.405174 0.000000 6 H 2.127338 3.480695 2.479668 4.289298 1.080070 7 H 2.134351 2.799346 3.097770 3.858931 1.081372 8 C 2.490742 1.335475 3.405175 2.112128 3.010563 9 H 3.480695 2.127337 4.289298 2.479667 4.090060 10 H 2.799346 2.134351 3.858931 3.097770 2.810083 11 C 3.918674 3.661714 4.678021 4.329055 3.855127 12 H 3.665585 3.121421 4.328092 3.573824 3.973758 13 H 4.785635 4.381660 5.633048 5.074921 4.626541 14 C 3.661431 3.918705 4.328498 4.678029 3.296419 15 H 4.381173 4.785716 5.074014 5.633062 3.715851 16 H 3.121173 3.665318 3.573164 4.327595 2.867006 6 7 8 9 10 6 H 0.000000 7 H 1.804432 0.000000 8 C 4.090061 2.810083 0.000000 9 H 5.169147 3.847935 1.080070 0.000000 10 H 3.847936 2.234533 1.081372 1.804433 0.000000 11 C 4.561488 3.522433 3.296573 3.734825 3.072760 12 H 4.790124 3.829556 2.866601 3.153140 3.007260 13 H 5.358531 4.086780 3.716276 3.959188 3.326310 14 C 3.734450 3.073029 3.855436 4.561933 3.522812 15 H 3.958303 3.326549 4.627161 5.359404 4.087587 16 H 3.153535 3.008183 3.973786 4.790106 3.829892 11 12 13 14 15 11 C 0.000000 12 H 1.083383 0.000000 13 H 1.081912 1.807527 0.000000 14 C 1.327431 2.124272 2.126254 0.000000 15 H 2.126253 3.100902 2.523988 1.081912 0.000000 16 H 2.124272 2.515244 3.100903 1.083383 1.807526 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): 4.0650421 2.1184498 1.5771851 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 133.8719300265 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000402 -0.000001 -0.000043 Rot= 1.000000 -0.000001 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) = 0.717019192296E-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=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-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 0.000244104 0.000025171 0.000073605 2 6 0.000244181 -0.000023869 0.000073632 3 1 0.000022033 -0.000004634 0.000032991 4 1 0.000021989 0.000004736 0.000033000 5 6 0.000099195 -0.000027847 -0.000102856 6 1 0.000007738 -0.000001741 -0.000006083 7 1 0.000007874 0.000003857 -0.000034390 8 6 0.000098987 0.000028495 -0.000102784 9 1 0.000007715 0.000001789 -0.000006075 10 1 0.000007904 -0.000003788 -0.000034384 11 6 -0.000325908 -0.000306499 0.000037232 12 1 -0.000307591 0.000202414 0.000365753 13 1 0.000252303 0.000209488 -0.000366562 14 6 -0.000327193 0.000304659 0.000037136 15 1 0.000253306 -0.000208237 -0.000366275 16 1 -0.000306637 -0.000203993 0.000366062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366562 RMS 0.000182855 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 = 0.552947168 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 1.468119 0.738223 -0.231808 2 6 0 1.472296 -0.730037 -0.232093 3 1 0 2.065155 1.190798 -1.029616 4 1 0 2.071972 -1.178897 -1.030019 5 6 0 0.814043 1.507342 0.642286 6 1 0 0.838076 2.586715 0.611761 7 1 0 0.206673 1.117443 1.447498 8 6 0 0.822519 -1.503206 0.641634 9 1 0 0.852696 -2.582412 0.610691 10 1 0 0.212866 -1.117082 1.446940 11 6 0 -2.182743 -0.669586 -0.424854 12 1 0 -1.498443 -1.261876 -1.018760 13 1 0 -2.856983 -1.269424 0.170268 14 6 0 -2.186215 0.657842 -0.425283 15 1 0 -2.863584 1.254528 0.169455 16 1 0 -1.505018 1.253320 -1.019567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468265 0.000000 3 H 1.094428 2.162667 0.000000 4 H 2.162667 1.094428 2.369704 0.000000 5 C 1.335440 2.490723 2.112045 3.405124 0.000000 6 H 2.127319 3.480684 2.479602 4.289262 1.080071 7 H 2.134273 2.799287 3.097648 3.858835 1.081335 8 C 2.490724 1.335440 3.405125 2.112045 3.010560 9 H 3.480685 2.127319 4.289262 2.479601 4.090059 10 H 2.799288 2.134273 3.858835 3.097648 2.810069 11 C 3.917650 3.660617 4.676686 4.327611 3.854676 12 H 3.663355 3.118811 4.326078 3.571396 3.971804 13 H 4.785270 4.381265 5.632037 5.073803 4.627057 14 C 3.660334 3.917681 4.327055 4.676694 3.295891 15 H 4.380779 4.785351 5.072898 5.632051 3.716506 16 H 3.118563 3.663088 3.570735 4.325581 2.864319 6 7 8 9 10 6 H 0.000000 7 H 1.804407 0.000000 8 C 4.090059 2.810068 0.000000 9 H 5.169147 3.847924 1.080071 0.000000 10 H 3.847924 2.234534 1.081335 1.804408 0.000000 11 C 4.561075 3.522568 3.296045 3.734320 3.072915 12 H 4.788482 3.827663 2.863915 3.150679 3.004866 13 H 5.358934 4.088330 3.716930 3.959751 3.328223 14 C 3.733945 3.073184 3.854986 4.561520 3.522948 15 H 3.958868 3.328463 4.627678 5.359807 4.089137 16 H 3.151073 3.005788 3.971832 4.788465 3.828000 11 12 13 14 15 11 C 0.000000 12 H 1.082496 0.000000 13 H 1.081007 1.805402 0.000000 14 C 1.327432 2.123808 2.125785 0.000000 15 H 2.125785 3.099638 2.523961 1.081007 0.000000 16 H 2.123808 2.515205 3.099637 1.082495 1.805401 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): 4.0651727 2.1194581 1.5777263 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 133.8859589914 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.716999474320E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-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 0.000261100 0.000000951 0.000052395 2 6 0.000261044 0.000000465 0.000052423 3 1 0.000035340 0.000000056 0.000014590 4 1 0.000035328 0.000000129 0.000014592 5 6 0.000087503 0.000000318 -0.000078305 6 1 0.000008120 0.000000064 -0.000005944 7 1 -0.000005807 0.000000153 -0.000016559 8 6 0.000087450 0.000000243 -0.000078229 9 1 0.000008109 -0.000000013 -0.000005935 10 1 -0.000005803 -0.000000171 -0.000016553 11 6 -0.000330400 -0.000001939 0.000029225 12 1 0.000028188 0.000001288 0.000070046 13 1 -0.000084116 0.000000616 -0.000065673 14 6 -0.000330203 0.000000061 0.000029472 15 1 -0.000084080 -0.000001113 -0.000065633 16 1 0.000028228 -0.000001110 0.000070089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330400 RMS 0.000094341 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 = 0.0006569426 Magnitude of analytic gradient = 0.0006536153 Magnitude of difference = 0.0000090709 Angle between gradients (degrees)= 0.7379 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 = 0.855933284 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92704 # 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 1.480224 0.738260 -0.229281 2 6 0 1.484398 -0.730009 -0.229566 3 1 0 2.084642 1.190843 -1.021575 4 1 0 2.091448 -1.178841 -1.021981 5 6 0 0.818162 1.507364 0.638828 6 1 0 0.842622 2.586754 0.608638 7 1 0 0.203515 1.117511 1.438615 8 6 0 0.826637 -1.503201 0.638182 9 1 0 0.857236 -2.582422 0.607574 10 1 0 0.209715 -1.117159 1.438065 11 6 0 -2.198122 -0.669622 -0.423767 12 1 0 -1.486433 -1.261698 -0.986635 13 1 0 -2.899949 -1.269588 0.140111 14 6 0 -2.201584 0.657790 -0.424182 15 1 0 -2.906532 1.254439 0.139322 16 1 0 -1.492989 1.253220 -0.987417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468275 0.000000 3 H 1.094478 2.162694 0.000000 4 H 2.162694 1.094478 2.369694 0.000000 5 C 1.335463 2.490746 2.112131 3.405179 0.000000 6 H 2.127340 3.480714 2.479672 4.289311 1.080088 7 H 2.134407 2.799431 3.097830 3.859022 1.081404 8 C 2.490747 1.335463 3.405179 2.112131 3.010578 9 H 3.480715 2.127339 4.289311 2.479671 4.090093 10 H 2.799432 2.134407 3.859022 3.097830 2.810179 11 C 3.943372 3.688131 4.707523 4.360914 3.868636 12 H 3.657113 3.111540 4.332292 3.579015 3.952341 13 H 4.832580 4.432866 5.678854 5.125694 4.667391 14 C 3.687842 3.943390 4.360362 4.707516 3.312195 15 H 4.432374 4.832636 5.124797 5.678845 3.766540 16 H 3.111262 3.656825 3.578338 4.331779 2.837373 6 7 8 9 10 6 H 0.000000 7 H 1.804437 0.000000 8 C 4.090093 2.810179 0.000000 9 H 5.169197 3.848049 1.080088 0.000000 10 H 3.848050 2.234678 1.081404 1.804437 0.000000 11 C 4.573397 3.525644 3.312364 3.749357 3.076423 12 H 4.772837 3.794522 2.837014 3.127075 2.962597 13 H 5.394231 4.125026 3.766974 4.007305 3.373118 14 C 3.748975 3.076664 3.868931 4.573825 3.526013 15 H 4.006429 3.373323 4.667975 5.395064 4.125797 16 H 3.127425 2.963473 3.952353 4.772809 3.794846 11 12 13 14 15 11 C 0.000000 12 H 1.083455 0.000000 13 H 1.081887 1.807664 0.000000 14 C 1.327417 2.124201 2.126247 0.000000 15 H 2.126247 3.100872 2.524036 1.081887 0.000000 16 H 2.124202 2.514926 3.100873 1.083455 1.807663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772622 2.0944898 1.5620612 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 133.7433669058 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000404 -0.000001 -0.000048 Rot= 1.000000 -0.000001 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) = 0.716348913725E-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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-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=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229029 0.000022927 0.000068732 2 6 0.000229064 -0.000021673 0.000068701 3 1 0.000020157 -0.000004154 0.000029809 4 1 0.000020122 0.000004234 0.000029773 5 6 0.000102640 -0.000025237 -0.000090713 6 1 0.000007988 -0.000001557 -0.000005416 7 1 0.000008652 0.000003381 -0.000030276 8 6 0.000102488 0.000025868 -0.000090568 9 1 0.000007967 0.000001604 -0.000005409 10 1 0.000008671 -0.000003299 -0.000030224 11 6 -0.000316012 -0.000295777 0.000029963 12 1 -0.000316564 0.000194696 0.000335042 13 1 0.000263875 0.000202603 -0.000337507 14 6 -0.000317180 0.000293992 0.000029912 15 1 0.000264798 -0.000201219 -0.000337189 16 1 -0.000315694 -0.000196390 0.000335371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337507 RMS 0.000175897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579953465 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 1.479683 0.738259 -0.229499 2 6 0 1.483856 -0.730011 -0.229783 3 1 0 2.083633 1.190843 -1.022102 4 1 0 2.090439 -1.178846 -1.022508 5 6 0 0.818112 1.507364 0.638937 6 1 0 0.842536 2.586754 0.608719 7 1 0 0.203968 1.117514 1.439068 8 6 0 0.826587 -1.503201 0.638290 9 1 0 0.857149 -2.582424 0.607655 10 1 0 0.210168 -1.117160 1.438518 11 6 0 -2.197566 -0.669621 -0.423670 12 1 0 -1.485029 -1.261678 -0.983832 13 1 0 -2.900269 -1.269575 0.137447 14 6 0 -2.201029 0.657792 -0.424086 15 1 0 -2.906852 1.254424 0.136657 16 1 0 -1.491585 1.253208 -0.984614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468276 0.000000 3 H 1.094444 2.162679 0.000000 4 H 2.162679 1.094444 2.369698 0.000000 5 C 1.335432 2.490730 2.112056 3.405134 0.000000 6 H 2.127322 3.480705 2.479611 4.289278 1.080090 7 H 2.134337 2.799379 3.097721 3.858937 1.081372 8 C 2.490730 1.335432 3.405135 2.112056 3.010577 9 H 3.480705 2.127322 4.289278 2.479610 4.090093 10 H 2.799380 2.134337 3.858938 3.097721 2.810169 11 C 3.942333 3.687019 4.706178 4.359462 3.868166 12 H 3.654898 3.108944 4.330320 3.576636 3.950371 13 H 4.832186 4.432442 5.677807 5.124539 4.667894 14 C 3.686729 3.942350 4.358910 4.706171 3.311646 15 H 4.431950 4.832243 5.123642 5.677798 3.767177 16 H 3.108666 3.654610 3.575958 4.329806 2.834645 6 7 8 9 10 6 H 0.000000 7 H 1.804415 0.000000 8 C 4.090094 2.810169 0.000000 9 H 5.169199 3.848043 1.080089 0.000000 10 H 3.848043 2.234683 1.081372 1.804416 0.000000 11 C 4.572967 3.525764 3.311815 3.748830 3.076560 12 H 4.771185 3.792586 2.834287 3.124579 2.960128 13 H 5.394623 4.126585 3.767609 4.007850 3.375031 14 C 3.748448 3.076800 3.868461 4.573395 3.526134 15 H 4.006976 3.375237 4.668479 5.395456 4.127356 16 H 3.124928 2.961004 3.950384 4.771157 3.792911 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081013 1.805612 0.000000 14 C 1.327418 2.123756 2.125794 0.000000 15 H 2.125794 3.099653 2.524008 1.081013 0.000000 16 H 2.123756 2.514895 3.099652 1.082600 1.805611 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): 4.0773825 2.0954984 1.5626054 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 133.7572887552 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.716330708269E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-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 0.000244862 0.000000908 0.000049410 2 6 0.000244759 0.000000414 0.000049404 3 1 0.000032256 0.000000051 0.000013206 4 1 0.000032226 0.000000116 0.000013195 5 6 0.000092478 0.000000403 -0.000067496 6 1 0.000008380 0.000000070 -0.000005185 7 1 -0.000003606 0.000000177 -0.000014459 8 6 0.000092480 0.000000186 -0.000067367 9 1 0.000008367 -0.000000016 -0.000005175 10 1 -0.000003583 -0.000000183 -0.000014436 11 6 -0.000320231 -0.000002086 0.000021298 12 1 0.000020449 0.000001305 0.000065758 13 1 -0.000074675 0.000000771 -0.000062808 14 6 -0.000320018 0.000000269 0.000021604 15 1 -0.000074635 -0.000001214 -0.000062759 16 1 0.000020491 -0.000001170 0.000065810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320231 RMS 0.000089956 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 = 0.0006265069 Magnitude of analytic gradient = 0.0006232367 Magnitude of difference = 0.0000093217 Angle between gradients (degrees)= 0.8004 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872880674 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 = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18810 # 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 1.491831 0.738297 -0.226956 2 6 0 1.495998 -0.729983 -0.227242 3 1 0 2.102593 1.190890 -1.014380 4 1 0 2.109376 -1.178795 -1.014797 5 6 0 0.822850 1.507388 0.635825 6 1 0 0.847639 2.586796 0.605886 7 1 0 0.202038 1.117594 1.430900 8 6 0 0.831326 -1.503195 0.635186 9 1 0 0.862244 -2.582433 0.604827 10 1 0 0.208257 -1.117242 1.430369 11 6 0 -2.213601 -0.669659 -0.422940 12 1 0 -1.476348 -1.261529 -0.952171 13 1 0 -2.941230 -1.269726 0.106995 14 6 0 -2.217053 0.657740 -0.423340 15 1 0 -2.947793 1.254332 0.106235 16 1 0 -1.482883 1.253118 -0.952922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468287 0.000000 3 H 1.094489 2.162706 0.000000 4 H 2.162706 1.094489 2.369694 0.000000 5 C 1.335451 2.490752 2.112130 3.405184 0.000000 6 H 2.127335 3.480732 2.479662 4.289320 1.080107 7 H 2.134460 2.799520 3.097883 3.859116 1.081430 8 C 2.490752 1.335451 3.405185 2.112129 3.010595 9 H 3.480732 2.127335 4.289320 2.479661 4.090128 10 H 2.799520 2.134460 3.859116 3.097882 2.810285 11 C 3.968751 3.715248 4.737191 4.392908 3.883369 12 H 3.651757 3.105303 4.339015 3.587225 3.933821 13 H 4.878085 4.482413 5.722959 5.174486 4.707475 14 C 3.714954 3.968750 4.392371 4.737158 3.329376 15 H 4.481916 4.878114 5.173606 5.722916 3.816052 16 H 3.104995 3.651443 3.586543 4.338474 2.811615 6 7 8 9 10 6 H 0.000000 7 H 1.804439 0.000000 8 C 4.090128 2.810285 0.000000 9 H 5.169249 3.848178 1.080107 0.000000 10 H 3.848178 2.234845 1.081430 1.804440 0.000000 11 C 4.586303 3.530767 3.329564 3.765080 3.082285 12 H 4.757947 3.762478 2.811311 3.104519 2.921508 13 H 5.429288 4.163191 3.816500 4.054312 3.419625 14 C 3.764691 3.082479 3.883650 4.586711 3.531137 15 H 4.053444 3.419776 4.708024 5.430077 4.163933 16 H 3.104820 2.922317 3.933817 4.757904 3.762796 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081829 1.807699 0.000000 14 C 1.327404 2.124123 2.126220 0.000000 15 H 2.126219 3.100795 2.524066 1.081829 0.000000 16 H 2.124124 2.514656 3.100797 1.083484 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889132 2.0697702 1.5465907 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 133.6064444665 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000407 -0.000001 -0.000053 Rot= 1.000000 -0.000001 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) = 0.715726768111E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-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=8.56D-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 0.000212811 0.000019740 0.000062293 2 6 0.000212788 -0.000018533 0.000062193 3 1 0.000018408 -0.000003516 0.000025705 4 1 0.000018384 0.000003574 0.000025618 5 6 0.000106768 -0.000021642 -0.000075145 6 1 0.000008349 -0.000001335 -0.000004521 7 1 0.000009216 0.000002794 -0.000025279 8 6 0.000106663 0.000022259 -0.000074936 9 1 0.000008328 0.000001381 -0.000004520 10 1 0.000009222 -0.000002700 -0.000025177 11 6 -0.000305692 -0.000273800 0.000020230 12 1 -0.000310129 0.000179639 0.000293711 13 1 0.000260083 0.000187775 -0.000297376 14 6 -0.000306718 0.000272068 0.000020219 15 1 0.000260890 -0.000186348 -0.000297050 16 1 -0.000309371 -0.000181355 0.000294033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310129 RMS 0.000163756 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 = 0.587851050 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 1.491316 0.738297 -0.227171 2 6 0 1.495483 -0.729985 -0.227457 3 1 0 2.101645 1.190889 -1.014891 4 1 0 2.108428 -1.178799 -1.015308 5 6 0 0.822790 1.507389 0.635920 6 1 0 0.847543 2.586798 0.605950 7 1 0 0.202448 1.117600 1.431327 8 6 0 0.831266 -1.503197 0.635281 9 1 0 0.862148 -2.582436 0.604891 10 1 0 0.208667 -1.117245 1.430795 11 6 0 -2.213061 -0.669658 -0.422832 12 1 0 -1.474997 -1.261514 -0.949322 13 1 0 -2.941528 -1.269713 0.104305 14 6 0 -2.216513 0.657742 -0.423232 15 1 0 -2.948091 1.254318 0.103545 16 1 0 -1.481532 1.253111 -0.950073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468288 0.000000 3 H 1.094460 2.162693 0.000000 4 H 2.162693 1.094461 2.369698 0.000000 5 C 1.335424 2.490738 2.112065 3.405146 0.000000 6 H 2.127320 3.480724 2.479609 4.289292 1.080108 7 H 2.134401 2.799477 3.097790 3.859045 1.081403 8 C 2.490739 1.335424 3.405147 2.112065 3.010597 9 H 3.480724 2.127320 4.289292 2.479607 4.090131 10 H 2.799478 2.134401 3.859045 3.097790 2.810281 11 C 3.967749 3.714177 4.735911 4.391528 3.882896 12 H 3.649625 3.102800 4.337159 3.584987 3.931875 13 H 4.877713 4.482013 5.721953 5.173379 4.707972 14 C 3.713883 3.967749 4.390990 4.735879 3.328823 15 H 4.481516 4.877742 5.172500 5.721911 3.816675 16 H 3.102491 3.649310 3.584303 4.336618 2.808902 6 7 8 9 10 6 H 0.000000 7 H 1.804421 0.000000 8 C 4.090132 2.810280 0.000000 9 H 5.169254 3.848176 1.080108 0.000000 10 H 3.848177 2.234854 1.081403 1.804422 0.000000 11 C 4.585869 3.530847 3.329011 3.764551 3.082374 12 H 4.756319 3.760518 2.808598 3.102041 2.918989 13 H 5.429676 4.164713 3.817122 4.054846 3.421483 14 C 3.764162 3.082569 3.883176 4.586277 3.531217 15 H 4.053980 3.421636 4.708520 5.430464 4.165455 16 H 3.102341 2.919798 3.931872 4.756277 3.760837 11 12 13 14 15 11 C 0.000000 12 H 1.082693 0.000000 13 H 1.081019 1.805799 0.000000 14 C 1.327404 2.123714 2.125799 0.000000 15 H 2.125800 3.099669 2.524039 1.081020 0.000000 16 H 2.123714 2.514634 3.099668 1.082693 1.805798 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): 4.0890360 2.0707341 1.5471109 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 133.6197264564 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.715711261990E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-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 0.000226732 0.000000837 0.000045623 2 6 0.000226566 0.000000385 0.000045569 3 1 0.000028802 0.000000051 0.000011519 4 1 0.000028751 0.000000096 0.000011490 5 6 0.000098682 0.000000414 -0.000054261 6 1 0.000008753 0.000000067 -0.000004210 7 1 -0.000001126 0.000000180 -0.000011947 8 6 0.000098728 0.000000208 -0.000054087 9 1 0.000008735 -0.000000012 -0.000004203 10 1 -0.000001082 -0.000000172 -0.000011907 11 6 -0.000309521 -0.000002143 0.000011663 12 1 0.000012556 0.000001244 0.000059111 13 1 -0.000064947 0.000000851 -0.000057790 14 6 -0.000309318 0.000000385 0.000012000 15 1 -0.000064907 -0.000001238 -0.000057736 16 1 0.000012596 -0.000001154 0.000059166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309521 RMS 0.000085249 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 = 0.0005934114 Magnitude of analytic gradient = 0.0005906231 Magnitude of difference = 0.0000087761 Angle between gradients (degrees)= 0.8054 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868953208 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44910 # 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 1.503466 0.738335 -0.224649 2 6 0 1.507622 -0.729958 -0.224939 3 1 0 2.119882 1.190938 -1.007662 4 1 0 2.126624 -1.178755 -1.008103 5 6 0 0.828279 1.507412 0.633277 6 1 0 0.853334 2.586837 0.603530 7 1 0 0.202021 1.117685 1.424128 8 6 0 0.836758 -1.503185 0.632648 9 1 0 0.867925 -2.582439 0.602473 10 1 0 0.208274 -1.117322 1.423627 11 6 0 -2.229844 -0.669699 -0.422550 12 1 0 -1.469862 -1.261398 -0.918793 13 1 0 -2.980431 -1.269849 0.074075 14 6 0 -2.233285 0.657688 -0.422932 15 1 0 -2.986974 1.254222 0.073349 16 1 0 -1.476377 1.253035 -0.919509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468299 0.000000 3 H 1.094499 2.162721 0.000000 4 H 2.162721 1.094499 2.369703 0.000000 5 C 1.335437 2.490756 2.112126 3.405190 0.000000 6 H 2.127325 3.480745 2.479641 4.289325 1.080126 7 H 2.134509 2.799607 3.097928 3.859207 1.081449 8 C 2.490756 1.335437 3.405191 2.112125 3.010608 9 H 3.480745 2.127324 4.289325 2.479639 4.090159 10 H 2.799607 2.134508 3.859207 3.097927 2.810389 11 C 3.994913 3.743171 4.767017 4.425022 3.899576 12 H 3.649856 3.103107 4.348346 3.598544 3.918759 13 H 4.922131 4.530288 5.765312 5.221247 4.746804 14 C 3.742877 3.994890 4.424515 4.766944 3.348251 15 H 4.529790 4.922127 5.220400 5.765223 3.864425 16 H 3.102775 3.649512 3.597875 4.347765 2.790571 6 7 8 9 10 6 H 0.000000 7 H 1.804439 0.000000 8 C 4.090159 2.810389 0.000000 9 H 5.169297 3.848306 1.080126 0.000000 10 H 3.848306 2.235016 1.081448 1.804439 0.000000 11 C 4.600419 3.538209 3.348461 3.782251 3.090818 12 H 4.745905 3.734234 2.790327 3.086203 2.885105 13 H 5.463708 4.201304 3.864891 4.100237 3.465890 14 C 3.781859 3.090945 3.899844 4.600803 3.538595 15 H 4.099381 3.465968 4.747319 5.464448 4.202033 16 H 3.086459 2.885823 3.918741 4.745845 3.734559 11 12 13 14 15 11 C 0.000000 12 H 1.083483 0.000000 13 H 1.081756 1.807671 0.000000 14 C 1.327391 2.124048 2.126179 0.000000 15 H 2.126178 3.100696 2.524079 1.081755 0.000000 16 H 2.124050 2.514441 3.100698 1.083484 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997100 2.0441321 1.5307142 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 133.4586646436 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000409 -0.000001 -0.000056 Rot= 1.000000 -0.000001 0.000270 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) = 0.715157781444E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=2.15D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195185 0.000016000 0.000054588 2 6 0.000195088 -0.000014843 0.000054403 3 1 0.000016770 -0.000002803 0.000021133 4 1 0.000016761 0.000002837 0.000020986 5 6 0.000109264 -0.000017485 -0.000058409 6 1 0.000008616 -0.000001092 -0.000003542 7 1 0.000009388 0.000002174 -0.000020018 8 6 0.000109195 0.000018077 -0.000058148 9 1 0.000008593 0.000001136 -0.000003549 10 1 0.000009375 -0.000002069 -0.000019861 11 6 -0.000292164 -0.000246462 0.000010142 12 1 -0.000293249 0.000161279 0.000249966 13 1 0.000246080 0.000169028 -0.000254207 14 6 -0.000293069 0.000244796 0.000010158 15 1 0.000246767 -0.000167637 -0.000253901 16 1 -0.000292601 -0.000162936 0.000250258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293249 RMS 0.000148961 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573513568 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 1.503001 0.738334 -0.224850 2 6 0 1.507157 -0.729960 -0.225140 3 1 0 2.119036 1.190937 -1.008132 4 1 0 2.125779 -1.178758 -1.008572 5 6 0 0.828211 1.507414 0.633352 6 1 0 0.853233 2.586840 0.603573 7 1 0 0.202370 1.117692 1.424506 8 6 0 0.836690 -1.503187 0.632723 9 1 0 0.867825 -2.582443 0.602517 10 1 0 0.208621 -1.117328 1.424004 11 6 0 -2.229342 -0.669698 -0.422434 12 1 0 -1.468609 -1.261388 -0.915977 13 1 0 -2.980706 -1.269837 0.071433 14 6 0 -2.232784 0.657689 -0.422816 15 1 0 -2.987250 1.254209 0.070708 16 1 0 -1.475124 1.253031 -0.916693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468300 0.000000 3 H 1.094477 2.162710 0.000000 4 H 2.162710 1.094477 2.369705 0.000000 5 C 1.335416 2.490746 2.112073 3.405160 0.000000 6 H 2.127312 3.480739 2.479596 4.289302 1.080127 7 H 2.134462 2.799574 3.097854 3.859152 1.081427 8 C 2.490746 1.335416 3.405161 2.112073 3.010613 9 H 3.480739 2.127312 4.289302 2.479594 4.090164 10 H 2.799575 2.134461 3.859152 3.097854 2.810390 11 C 3.993993 3.742189 4.765858 4.423775 3.899119 12 H 3.647877 3.100783 4.346675 3.596530 3.916894 13 H 4.921805 4.529938 5.764394 5.220240 4.747286 14 C 3.741895 3.993971 4.423266 4.765787 3.347718 15 H 4.529440 4.921803 5.219392 5.764308 3.865026 16 H 3.100450 3.647533 3.595859 4.346096 2.787957 6 7 8 9 10 6 H 0.000000 7 H 1.804425 0.000000 8 C 4.090165 2.810390 0.000000 9 H 5.169304 3.848310 1.080127 0.000000 10 H 3.848310 2.235028 1.081427 1.804426 0.000000 11 C 4.600000 3.538244 3.347927 3.781741 3.090853 12 H 4.744348 3.732298 2.787713 3.083818 2.882597 13 H 5.464085 4.202746 3.865490 4.100753 3.467639 14 C 3.781349 3.090983 3.899387 4.600385 3.538628 15 H 4.099898 3.467720 4.747801 5.464826 4.203474 16 H 3.084073 2.883317 3.916876 4.744289 3.732622 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.081027 1.805959 0.000000 14 C 1.327392 2.123682 2.125801 0.000000 15 H 2.125801 3.099684 2.524055 1.081027 0.000000 16 H 2.123682 2.514428 3.099684 1.082772 1.805959 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): 4.0998402 2.0450119 1.5311878 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 133.4708842443 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.715145224444E-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 0.000206668 0.000000748 0.000041021 2 6 0.000206433 0.000000365 0.000040909 3 1 0.000025173 0.000000053 0.000009686 4 1 0.000025100 0.000000075 0.000009638 5 6 0.000103495 0.000000368 -0.000040606 6 1 0.000009031 0.000000060 -0.000003175 7 1 0.000001219 0.000000165 -0.000009351 8 6 0.000103567 0.000000280 -0.000040403 9 1 0.000009006 -0.000000003 -0.000003173 10 1 0.000001281 -0.000000145 -0.000009295 11 6 -0.000295619 -0.000002078 0.000002338 12 1 0.000005808 0.000001114 0.000051523 13 1 -0.000055794 0.000000839 -0.000051705 14 6 -0.000295450 0.000000396 0.000002667 15 1 -0.000055760 -0.000001173 -0.000051652 16 1 0.000005840 -0.000001065 0.000051577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295619 RMS 0.000079956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005560469 Magnitude of analytic gradient = 0.0005539507 Magnitude of difference = 0.0000076834 Angle between gradients (degrees)= 0.7631 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854614835 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 = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71009 # 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 1.515065 0.738372 -0.222393 2 6 0 1.519204 -0.729933 -0.222693 3 1 0 2.136380 1.190989 -1.001532 4 1 0 2.143060 -1.178722 -1.002014 5 6 0 0.834466 1.507433 0.631239 6 1 0 0.859731 2.586875 0.601633 7 1 0 0.203535 1.117775 1.418418 8 6 0 0.842951 -1.503167 0.630623 9 1 0 0.874303 -2.582438 0.600576 10 1 0 0.209839 -1.117394 1.417963 11 6 0 -2.246809 -0.669743 -0.422619 12 1 0 -1.466752 -1.261302 -0.886817 13 1 0 -3.017676 -1.269960 0.041652 14 6 0 -2.250241 0.657634 -0.422983 15 1 0 -3.024203 1.254109 0.040961 16 1 0 -1.473250 1.252967 -0.887499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468311 0.000000 3 H 1.094509 2.162738 0.000000 4 H 2.162738 1.094509 2.369720 0.000000 5 C 1.335424 2.490757 2.112121 3.405196 0.000000 6 H 2.127309 3.480752 2.479611 4.289329 1.080144 7 H 2.134553 2.799688 3.097968 3.859293 1.081460 8 C 2.490758 1.335424 3.405197 2.112121 3.010612 9 H 3.480752 2.127309 4.289328 2.479609 4.090179 10 H 2.799688 2.134553 3.859294 3.097967 2.810482 11 C 4.021762 3.771796 4.796853 4.457096 3.917264 12 H 3.651217 3.104730 4.359982 3.612594 3.907171 13 H 4.964762 4.576547 5.805927 5.266000 4.785448 14 C 3.771510 4.021713 4.456639 4.796726 3.368822 15 H 4.576057 4.964724 5.265205 5.805779 3.911768 16 H 3.104385 3.650842 3.611963 4.359349 2.774324 6 7 8 9 10 6 H 0.000000 7 H 1.804435 0.000000 8 C 4.090180 2.810482 0.000000 9 H 5.169334 3.848424 1.080144 0.000000 10 H 3.848424 2.235179 1.081460 1.804435 0.000000 11 C 4.615760 3.548073 3.369054 3.800877 3.102136 12 H 4.736715 3.709983 2.774139 3.072178 2.853713 13 H 5.497548 4.239453 3.912251 4.145177 3.512031 14 C 3.800492 3.102177 3.917522 4.616114 3.548493 15 H 4.144341 3.512018 4.785933 5.498237 4.240188 16 H 3.072398 2.854319 3.907142 4.736634 3.710331 11 12 13 14 15 11 C 0.000000 12 H 1.083472 0.000000 13 H 1.081685 1.807621 0.000000 14 C 1.327381 2.123985 2.126137 0.000000 15 H 2.126136 3.100600 2.524077 1.081685 0.000000 16 H 2.123986 2.514277 3.100601 1.083472 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094933 2.0176946 1.5145047 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 133.3000236353 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000407 -0.000001 -0.000057 Rot= 1.000000 -0.000001 0.000243 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) = 0.714643193591E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-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 0.000176253 0.000012231 0.000046241 2 6 0.000176065 -0.000011138 0.000045966 3 1 0.000015166 -0.000002110 0.000016622 4 1 0.000015163 0.000002122 0.000016419 5 6 0.000108773 -0.000013321 -0.000042618 6 1 0.000008657 -0.000000849 -0.000002609 7 1 0.000009173 0.000001598 -0.000015078 8 6 0.000108738 0.000013877 -0.000042322 9 1 0.000008629 0.000000892 -0.000002626 10 1 0.000009149 -0.000001486 -0.000014873 11 6 -0.000274108 -0.000219763 0.000001493 12 1 -0.000272740 0.000143597 0.000210359 13 1 0.000228806 0.000150565 -0.000214679 14 6 -0.000274945 0.000218189 0.000001515 15 1 0.000229398 -0.000149263 -0.000214414 16 1 -0.000272175 -0.000145141 0.000210602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274945 RMS 0.000134118 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543120187 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 1.514655 0.738372 -0.222577 2 6 0 1.518795 -0.729934 -0.222876 3 1 0 2.135643 1.190987 -1.001952 4 1 0 2.142326 -1.178724 -1.002433 5 6 0 0.834395 1.507436 0.631296 6 1 0 0.859630 2.586879 0.601659 7 1 0 0.203824 1.117784 1.418744 8 6 0 0.842879 -1.503171 0.630680 9 1 0 0.874202 -2.582442 0.600602 10 1 0 0.210125 -1.117402 1.418288 11 6 0 -2.246355 -0.669741 -0.422502 12 1 0 -1.465626 -1.261295 -0.884089 13 1 0 -3.017918 -1.269950 0.039105 14 6 0 -2.249788 0.657635 -0.422866 15 1 0 -3.024445 1.254098 0.038414 16 1 0 -1.472125 1.252967 -0.884772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468312 0.000000 3 H 1.094492 2.162730 0.000000 4 H 2.162730 1.094492 2.369720 0.000000 5 C 1.335407 2.490750 2.112081 3.405174 0.000000 6 H 2.127300 3.480748 2.479575 4.289311 1.080145 7 H 2.134518 2.799666 3.097911 3.859254 1.081445 8 C 2.490751 1.335407 3.405174 2.112081 3.010618 9 H 3.480748 2.127299 4.289310 2.479574 4.090187 10 H 2.799666 2.134518 3.859254 3.097911 2.810488 11 C 4.020939 3.770919 4.795830 4.455997 3.916837 12 H 3.649430 3.102630 4.358522 3.610837 3.905427 13 H 4.964479 4.576244 5.805101 5.265097 4.785904 14 C 3.770632 4.020891 4.455537 4.795705 3.368324 15 H 4.575753 4.964442 5.264300 5.804956 3.912331 16 H 3.102283 3.649055 3.610202 4.357891 2.771868 6 7 8 9 10 6 H 0.000000 7 H 1.804425 0.000000 8 C 4.090187 2.810488 0.000000 9 H 5.169342 3.848433 1.080145 0.000000 10 H 3.848433 2.235195 1.081445 1.804426 0.000000 11 C 4.615369 3.548072 3.368556 3.800401 3.102129 12 H 4.735262 3.708116 2.771683 3.069941 2.851279 13 H 5.497906 4.240790 3.912813 4.145662 3.513642 14 C 3.800015 3.102173 3.917095 4.615724 3.548490 15 H 4.144827 3.513632 4.786388 5.498595 4.241522 16 H 3.070160 2.851888 3.905397 4.735182 3.708463 11 12 13 14 15 11 C 0.000000 12 H 1.082837 0.000000 13 H 1.081036 1.806093 0.000000 14 C 1.327381 2.123660 2.125800 0.000000 15 H 2.125800 3.099699 2.524056 1.081036 0.000000 16 H 2.123660 2.514270 3.099699 1.082837 1.806093 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): 4.1096269 2.0184763 1.5149245 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 133.3110362233 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.714633136491E-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 0.000185163 0.000000656 0.000035819 2 6 0.000184846 0.000000341 0.000035636 3 1 0.000021569 0.000000053 0.000007869 4 1 0.000021471 0.000000055 0.000007799 5 6 0.000105242 0.000000296 -0.000028162 6 1 0.000009077 0.000000049 -0.000002214 7 1 0.000003141 0.000000144 -0.000006943 8 6 0.000105333 0.000000360 -0.000027942 9 1 0.000009044 0.000000007 -0.000002220 10 1 0.000003222 -0.000000112 -0.000006869 11 6 -0.000277301 -0.000001935 -0.000005224 12 1 0.000000828 0.000000964 0.000044295 13 1 -0.000047658 0.000000773 -0.000045646 14 6 -0.000277191 0.000000353 -0.000004938 15 1 -0.000047635 -0.000001061 -0.000045600 16 1 0.000000851 -0.000000943 0.000044341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277301 RMS 0.000073953 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 = 0.0005138267 Magnitude of analytic gradient = 0.0005123602 Magnitude of difference = 0.0000065033 Angle between gradients (degrees)= 0.7075 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847928195 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 = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97113 # 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 1.526541 0.738409 -0.220230 2 6 0 1.530655 -0.729908 -0.220544 3 1 0 2.151982 1.191041 -0.996065 4 1 0 2.158573 -1.178695 -0.996612 5 6 0 0.841352 1.507450 0.629720 6 1 0 0.866778 2.586909 0.600212 7 1 0 0.206526 1.117864 1.413804 8 6 0 0.849844 -1.503142 0.629119 9 1 0 0.881320 -2.582429 0.599147 10 1 0 0.212904 -1.117456 1.413416 11 6 0 -2.264352 -0.669788 -0.423118 12 1 0 -1.466485 -1.261233 -0.856125 13 1 0 -3.053199 -1.270062 0.009686 14 6 0 -2.267779 0.657580 -0.423465 15 1 0 -3.059716 1.253997 0.009026 16 1 0 -1.472975 1.252912 -0.856778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468323 0.000000 3 H 1.094519 2.162758 0.000000 4 H 2.162758 1.094519 2.369745 0.000000 5 C 1.335411 2.490755 2.112118 3.405202 0.000000 6 H 2.127290 3.480755 2.479576 4.289331 1.080162 7 H 2.134594 2.799763 3.098003 3.859375 1.081466 8 C 2.490756 1.335411 3.405203 2.112117 3.010604 9 H 3.480755 2.127290 4.289330 2.479574 4.090189 10 H 2.799764 2.134593 3.859375 3.098001 2.810562 11 C 4.049080 3.800885 4.826485 4.488891 3.936271 12 H 3.655290 3.109521 4.373390 3.628718 3.898648 13 H 5.006080 4.621308 5.844867 5.308817 4.823540 14 C 3.800619 4.049001 4.488512 4.826281 3.390896 15 H 4.620838 5.006006 5.308104 5.844641 3.958261 16 H 3.109180 3.654882 3.628159 4.372688 2.762349 6 7 8 9 10 6 H 0.000000 7 H 1.804428 0.000000 8 C 4.090189 2.810562 0.000000 9 H 5.169359 3.848529 1.080161 0.000000 10 H 3.848529 2.235329 1.081466 1.804428 0.000000 11 C 4.632198 3.560228 3.391149 3.820794 3.116097 12 H 4.730036 3.689397 2.762218 3.061954 2.826984 13 H 5.530928 4.277797 3.958758 4.189297 3.558254 14 C 3.820429 3.116025 3.936524 4.632517 3.560712 15 H 4.188498 3.558128 4.824001 5.531561 4.278568 16 H 3.062158 2.827455 3.898616 4.729932 3.689798 11 12 13 14 15 11 C 0.000000 12 H 1.083464 0.000000 13 H 1.081631 1.807585 0.000000 14 C 1.327372 2.123937 2.126101 0.000000 15 H 2.126100 3.100524 2.524067 1.081631 0.000000 16 H 2.123938 2.514154 3.100526 1.083464 1.807585 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): 4.1182229 1.9907429 1.4981103 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 133.1322990857 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000401 -0.000001 -0.000055 Rot= 1.000000 -0.000001 0.000219 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) = 0.714181983465E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.06D-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 0.000156438 0.000008819 0.000037879 2 6 0.000156143 -0.000007795 0.000037492 3 1 0.000013537 -0.000001503 0.000012538 4 1 0.000013536 0.000001492 0.000012272 5 6 0.000105075 -0.000009550 -0.000029007 6 1 0.000008433 -0.000000625 -0.000001799 7 1 0.000008669 0.000001110 -0.000010790 8 6 0.000105080 0.000010049 -0.000028677 9 1 0.000008400 0.000000665 -0.000001829 10 1 0.000008639 -0.000000993 -0.000010530 11 6 -0.000251798 -0.000198295 -0.000004837 12 1 -0.000255009 0.000129550 0.000178454 13 1 0.000214719 0.000135651 -0.000182588 14 6 -0.000252635 0.000196842 -0.000004836 15 1 0.000215259 -0.000134456 -0.000182380 16 1 -0.000254486 -0.000130962 0.000178636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255009 RMS 0.000121220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579978509 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 1.526176 0.738408 -0.220398 2 6 0 1.530291 -0.729909 -0.220712 3 1 0 2.151333 1.191039 -0.996445 4 1 0 2.157927 -1.178697 -0.996990 5 6 0 0.841280 1.507454 0.629765 6 1 0 0.866679 2.586914 0.600226 7 1 0 0.206768 1.117874 1.414091 8 6 0 0.849771 -1.503146 0.629163 9 1 0 0.881221 -2.582434 0.599161 10 1 0 0.213143 -1.117465 1.413701 11 6 0 -2.263939 -0.669787 -0.423003 12 1 0 -1.465484 -1.261229 -0.853489 13 1 0 -3.053395 -1.270053 0.007231 14 6 0 -2.267367 0.657581 -0.423351 15 1 0 -3.059912 1.253987 0.006571 16 1 0 -1.471973 1.252913 -0.854142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468324 0.000000 3 H 1.094507 2.162752 0.000000 4 H 2.162752 1.094507 2.369745 0.000000 5 C 1.335399 2.490752 2.112088 3.405187 0.000000 6 H 2.127283 3.480753 2.479549 4.289318 1.080162 7 H 2.134569 2.799750 3.097963 3.859349 1.081455 8 C 2.490752 1.335399 3.405187 2.112088 3.010613 9 H 3.480753 2.127283 4.289317 2.479548 4.090198 10 H 2.799750 2.134569 3.859349 3.097962 2.810571 11 C 4.048337 3.800094 4.825571 4.487912 3.935872 12 H 3.653681 3.107632 4.372118 3.627191 3.897026 13 H 5.005817 4.621027 5.844102 5.307983 4.823960 14 C 3.799827 4.048258 4.487530 4.825371 3.390431 15 H 4.620556 5.005744 5.307267 5.843880 3.958777 16 H 3.107289 3.653274 3.626628 4.371420 2.760056 6 7 8 9 10 6 H 0.000000 7 H 1.804421 0.000000 8 C 4.090198 2.810572 0.000000 9 H 5.169368 3.848542 1.080162 0.000000 10 H 3.848542 2.235348 1.081455 1.804422 0.000000 11 C 4.631832 3.560203 3.390683 3.820350 3.116060 12 H 4.728686 3.687612 2.759925 3.059870 2.824643 13 H 5.531258 4.279032 3.959272 4.189741 3.559735 14 C 3.819984 3.115992 3.936124 4.632152 3.560684 15 H 4.188942 3.559613 4.824420 5.531892 4.279800 16 H 3.060071 2.825118 3.896993 4.728584 3.688010 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081046 1.806205 0.000000 14 C 1.327373 2.123645 2.125797 0.000000 15 H 2.125797 3.099712 2.524049 1.081046 0.000000 16 H 2.123645 2.514151 3.099712 1.082891 1.806205 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): 4.1183524 1.9914413 1.4984855 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 133.1422710086 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.714173683650E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-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 0.000162955 0.000000565 0.000030323 2 6 0.000162534 0.000000312 0.000030048 3 1 0.000018130 0.000000051 0.000006174 4 1 0.000018000 0.000000039 0.000006076 5 6 0.000103542 0.000000231 -0.000017709 6 1 0.000008858 0.000000040 -0.000001399 7 1 0.000004541 0.000000123 -0.000004857 8 6 0.000103664 0.000000410 -0.000017471 9 1 0.000008814 0.000000014 -0.000001415 10 1 0.000004648 -0.000000085 -0.000004761 11 6 -0.000254880 -0.000001783 -0.000010507 12 1 -0.000002435 0.000000843 0.000038120 13 1 -0.000040555 0.000000709 -0.000040255 14 6 -0.000254845 0.000000327 -0.000010299 15 1 -0.000040545 -0.000000957 -0.000040221 16 1 -0.000002425 -0.000000840 0.000038153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254880 RMS 0.000067305 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 = 0.0004673344 Magnitude of analytic gradient = 0.0004663007 Magnitude of difference = 0.0000055987 Angle between gradients (degrees)= 0.6754 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860299776 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23222 # 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 1.537803 0.738445 -0.218197 2 6 0 1.541880 -0.729884 -0.218537 3 1 0 2.166606 1.191093 -0.991314 4 1 0 2.173061 -1.178675 -0.991964 5 6 0 0.848849 1.507466 0.628704 6 1 0 0.874397 2.586940 0.599258 7 1 0 0.210896 1.117951 1.410283 8 6 0 0.857352 -1.503111 0.628122 9 1 0 0.888895 -2.582413 0.598174 10 1 0 0.217385 -1.117508 1.409992 11 6 0 -2.282299 -0.669836 -0.423993 12 1 0 -1.468457 -1.261185 -0.826320 13 1 0 -3.087255 -1.270159 -0.022105 14 6 0 -2.285727 0.657525 -0.424329 15 1 0 -3.093774 1.253885 -0.022743 16 1 0 -1.474948 1.252867 -0.826952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 H 1.094528 2.162780 0.000000 4 H 2.162780 1.094528 2.369777 0.000000 5 C 1.335399 2.490751 2.112116 3.405210 0.000000 6 H 2.127269 3.480753 2.479538 4.289332 1.080178 7 H 2.134632 2.799834 3.098034 3.859452 1.081467 8 C 2.490752 1.335399 3.405210 2.112115 3.010589 9 H 3.480753 2.127268 4.289332 2.479537 4.090189 10 H 2.799834 2.134631 3.859452 3.098032 2.810631 11 C 4.076615 3.830166 4.855684 4.520148 3.956375 12 H 3.661412 3.116699 4.388003 3.646217 3.892612 13 H 5.046197 4.664695 5.882192 5.349759 4.861241 14 C 3.829938 4.076498 4.519894 4.855371 3.414212 15 H 4.664267 5.046084 5.349174 5.881860 4.004118 16 H 3.116389 3.660973 3.645785 4.387207 2.753867 6 7 8 9 10 6 H 0.000000 7 H 1.804418 0.000000 8 C 4.090189 2.810631 0.000000 9 H 5.169374 3.848623 1.080178 0.000000 10 H 3.848622 2.235469 1.081466 1.804417 0.000000 11 C 4.649556 3.574461 3.414484 3.841777 3.132465 12 H 4.725389 3.671908 2.753782 3.054822 2.804247 13 H 5.563991 4.316550 4.004621 4.232792 3.604838 14 C 3.841453 3.132239 3.956633 4.649832 3.575060 15 H 4.232057 3.604564 4.861691 5.564564 4.317407 16 H 3.055037 2.804548 3.892592 4.725263 3.672409 11 12 13 14 15 11 C 0.000000 12 H 1.083466 0.000000 13 H 1.081599 1.807581 0.000000 14 C 1.327365 2.123905 2.126075 0.000000 15 H 2.126075 3.100478 2.524052 1.081598 0.000000 16 H 2.123906 2.514060 3.100479 1.083467 1.807581 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): 4.1259200 1.9635946 1.4816910 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 132.9579254585 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.chk" B after Tr= -0.000393 -0.000001 -0.000052 Rot= 1.000000 -0.000001 0.000199 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) = 0.713772262591E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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=8.39D-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 0.000136290 0.000005922 0.000029911 2 6 0.000135852 -0.000004961 0.000029368 3 1 0.000011878 -0.000001002 0.000009019 4 1 0.000011867 0.000000967 0.000008673 5 6 0.000098692 -0.000006335 -0.000017869 6 1 0.000007983 -0.000000428 -0.000001130 7 1 0.000007975 0.000000716 -0.000007232 8 6 0.000098758 0.000006749 -0.000017489 9 1 0.000007941 0.000000463 -0.000001178 10 1 0.000007951 -0.000000594 -0.000006902 11 6 -0.000226388 -0.000183783 -0.000008857 12 1 -0.000243416 0.000120193 0.000154474 13 1 0.000207130 0.000125532 -0.000158304 14 6 -0.000227306 0.000182476 -0.000008902 15 1 0.000207672 -0.000124448 -0.000158167 16 1 -0.000242881 -0.000121467 0.000154585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243416 RMS 0.000111108 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 = 0.575309057 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537463 0.738445 -0.218357 2 6 0 1.541541 -0.729885 -0.218696 3 1 0 2.166008 1.191091 -0.991673 4 1 0 2.172468 -1.178675 -0.992320 5 6 0 0.848774 1.507470 0.628742 6 1 0 0.874297 2.586945 0.599266 7 1 0 0.211107 1.117963 1.410548 8 6 0 0.857276 -1.503116 0.628160 9 1 0 0.888796 -2.582419 0.598182 10 1 0 0.217592 -1.117519 1.410254 11 6 0 -2.281908 -0.669835 -0.423880 12 1 0 -1.467547 -1.261182 -0.823721 13 1 0 -3.087400 -1.270151 -0.024523 14 6 0 -2.285336 0.657526 -0.424216 15 1 0 -3.093918 1.253876 -0.025161 16 1 0 -1.474038 1.252869 -0.824353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 H 1.094521 2.162776 0.000000 4 H 2.162776 1.094521 2.369775 0.000000 5 C 1.335392 2.490750 2.112095 3.405200 0.000000 6 H 2.127264 3.480753 2.479519 4.289323 1.080179 7 H 2.134616 2.799827 3.098008 3.859438 1.081460 8 C 2.490751 1.335392 3.405200 2.112095 3.010599 9 H 3.480753 2.127263 4.289322 2.479517 4.090199 10 H 2.799828 2.134616 3.859438 3.098007 2.810644 11 C 4.075915 3.829422 4.854831 4.519237 3.955988 12 H 3.659926 3.114955 4.386864 3.644852 3.891070 13 H 5.045928 4.664407 5.881444 5.348945 4.861626 14 C 3.829192 4.075799 4.518978 4.854523 3.413762 15 H 4.663977 5.045815 5.348356 5.881116 4.004587 16 H 3.114643 3.659488 3.644413 4.386072 2.751683 6 7 8 9 10 6 H 0.000000 7 H 1.804414 0.000000 8 C 4.090199 2.810644 0.000000 9 H 5.169385 3.848640 1.080179 0.000000 10 H 3.848638 2.235491 1.081459 1.804414 0.000000 11 C 4.649201 3.574419 3.414033 3.841348 3.132406 12 H 4.724109 3.670172 2.751598 3.052840 2.801959 13 H 5.564292 4.317715 4.005089 4.233196 3.606224 14 C 3.841022 3.132186 3.956246 4.649479 3.575012 15 H 4.232459 3.605957 4.862075 5.564866 4.318568 16 H 3.053052 2.802266 3.891051 4.723984 3.670670 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081057 1.806300 0.000000 14 C 1.327366 2.123634 2.125794 0.000000 15 H 2.125795 3.099725 2.524036 1.081057 0.000000 16 H 2.123635 2.514060 3.099726 1.082935 1.806300 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): 4.1260403 1.9642436 1.4820412 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 132.9672330695 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene IRC PM6 2-1.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) = 0.713765016586E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-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 0.000140743 0.000000483 0.000024812 2 6 0.000140180 0.000000275 0.000024405 3 1 0.000014924 0.000000046 0.000004643 4 1 0.000014750 0.000000028 0.000004506 5 6 0.000098925 0.000000186 -0.000009280 6 1 0.000008415 0.000000033 -0.000000736 7 1 0.000005462 0.000000108 -0.000003109 8 6 0.000099106 0.000000418 -0.000009012 9 1 0.000008359 0.000000018 -0.000000765 10 1 0.000005605 -0.000000066 -0.000002982 11 6 -0.000229533 -0.000001684 -0.000013722 12 1 -0.000004397 0.000000785 0.000033093 13 1 -0.000034273 0.000000690 -0.000035678 14 6 -0.000229587 0.000000376 -0.000013619 15 1 -0.000034277 -0.000000904 -0.000035661 16 1 -0.000004402 -0.000000791 0.000033107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229587 RMS 0.000060216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004179852 Magnitude of analytic gradient = 0.0004171919 Magnitude of difference = 0.0000051513 Angle between gradients (degrees)= 0.6984 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 = 0.867775536 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49337 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49337 2 -0.04144 -11.23222 3 -0.04140 -10.97113 4 -0.04135 -10.71009 5 -0.04129 -10.44910 6 -0.04123 -10.18810 7 -0.04116 -9.92704 8 -0.04109 -9.66589 9 -0.04102 -9.40469 10 -0.04094 -9.14346 11 -0.04086 -8.88227 12 -0.04078 -8.62112 13 -0.04069 -8.36001 14 -0.04060 -8.09891 15 -0.04049 -7.83779 16 -0.04037 -7.57663 17 -0.04024 -7.31544 18 -0.04008 -7.05421 19 -0.03989 -6.79296 20 -0.03967 -6.53169 21 -0.03941 -6.27041 22 -0.03910 -6.00912 23 -0.03874 -5.74784 24 -0.03832 -5.48655 25 -0.03782 -5.22526 26 -0.03724 -4.96397 27 -0.03657 -4.70269 28 -0.03578 -4.44140 29 -0.03487 -4.18011 30 -0.03382 -3.91881 31 -0.03261 -3.65752 32 -0.03122 -3.39622 33 -0.02965 -3.13491 34 -0.02788 -2.87361 35 -0.02589 -2.61230 36 -0.02368 -2.35100 37 -0.02124 -2.08970 38 -0.01858 -1.82842 39 -0.01570 -1.56714 40 -0.01264 -1.30589 41 -0.00946 -1.04466 42 -0.00628 -0.78346 43 -0.00332 -0.52229 44 -0.00099 -0.26113 45 0.00000 0.00000 46 -0.00132 0.26128 47 -0.00557 0.52254 48 -0.01250 0.78380 49 -0.02127 1.04506 50 -0.03115 1.30632 51 -0.04159 1.56757 52 -0.05222 1.82884 53 -0.06275 2.09011 54 -0.07290 2.35139 55 -0.08244 2.61267 56 -0.09110 2.87395 57 -0.09859 3.13522 58 -0.10461 3.39644 59 -0.10886 3.65737 60 -0.11120 3.91527 61 -0.11226 4.16562 62 -0.11300 4.42624 63 -0.11358 4.68751 64 -0.11401 4.94882 65 -0.11432 5.21014 66 -0.11452 5.47146 67 -0.11462 5.73281 -------------------------------------------------------------------------- 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 1.537463 0.738445 -0.218357 2 6 0 1.541541 -0.729885 -0.218696 3 1 0 2.166008 1.191091 -0.991673 4 1 0 2.172468 -1.178675 -0.992320 5 6 0 0.848774 1.507470 0.628742 6 1 0 0.874297 2.586945 0.599266 7 1 0 0.211107 1.117963 1.410548 8 6 0 0.857276 -1.503116 0.628160 9 1 0 0.888796 -2.582419 0.598182 10 1 0 0.217592 -1.117519 1.410254 11 6 0 -2.281908 -0.669835 -0.423880 12 1 0 -1.467547 -1.261182 -0.823721 13 1 0 -3.087400 -1.270151 -0.024523 14 6 0 -2.285336 0.657526 -0.424216 15 1 0 -3.093918 1.253876 -0.025161 16 1 0 -1.474038 1.252869 -0.824353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 H 1.094521 2.162776 0.000000 4 H 2.162776 1.094521 2.369775 0.000000 5 C 1.335392 2.490750 2.112095 3.405200 0.000000 6 H 2.127264 3.480753 2.479519 4.289323 1.080179 7 H 2.134616 2.799827 3.098008 3.859438 1.081460 8 C 2.490751 1.335392 3.405200 2.112095 3.010599 9 H 3.480753 2.127263 4.289322 2.479517 4.090199 10 H 2.799828 2.134616 3.859438 3.098007 2.810644 11 C 4.075915 3.829422 4.854831 4.519237 3.955988 12 H 3.659926 3.114955 4.386864 3.644852 3.891070 13 H 5.045928 4.664407 5.881444 5.348945 4.861626 14 C 3.829192 4.075799 4.518978 4.854523 3.413762 15 H 4.663977 5.045815 5.348356 5.881116 4.004587 16 H 3.114643 3.659488 3.644413 4.386072 2.751683 6 7 8 9 10 6 H 0.000000 7 H 1.804414 0.000000 8 C 4.090199 2.810644 0.000000 9 H 5.169385 3.848640 1.080179 0.000000 10 H 3.848638 2.235491 1.081459 1.804414 0.000000 11 C 4.649201 3.574419 3.414033 3.841348 3.132406 12 H 4.724109 3.670172 2.751598 3.052840 2.801959 13 H 5.564292 4.317715 4.005089 4.233196 3.606224 14 C 3.841022 3.132186 3.956246 4.649479 3.575012 15 H 4.232459 3.605957 4.862075 5.564866 4.318568 16 H 3.053052 2.802266 3.891051 4.723984 3.670670 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081057 1.806300 0.000000 14 C 1.327366 2.123634 2.125794 0.000000 15 H 2.125795 3.099725 2.524036 1.081057 0.000000 16 H 2.123635 2.514060 3.099726 1.082935 1.806300 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): 4.1260403 1.9642436 1.4820412 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 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 4.114554 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.114540 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862932 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862933 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.324439 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852577 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845152 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852576 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845154 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288585 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851814 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.859952 0.000000 0.000000 0.000000 14 C 0.000000 4.288575 0.000000 0.000000 15 H 0.000000 0.000000 0.859953 0.000000 16 H 0.000000 0.000000 0.000000 0.851813 Mulliken charges: 1 1 C -0.114554 2 C -0.114540 3 H 0.137068 4 H 0.137067 5 C -0.324439 6 H 0.147423 7 H 0.154848 8 C -0.324452 9 H 0.147424 10 H 0.154846 11 C -0.288585 12 H 0.148186 13 H 0.140048 14 C -0.288575 15 H 0.140047 16 H 0.148187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022514 2 C 0.022527 5 C -0.022167 8 C -0.022181 11 C -0.000351 14 C -0.000341 APT charges: 1 1 C -0.114554 2 C -0.114540 3 H 0.137068 4 H 0.137067 5 C -0.324439 6 H 0.147423 7 H 0.154848 8 C -0.324452 9 H 0.147424 10 H 0.154846 11 C -0.288585 12 H 0.148186 13 H 0.140048 14 C -0.288575 15 H 0.140047 16 H 0.148187 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022514 2 C 0.022527 5 C -0.022167 8 C -0.022181 11 C -0.000351 14 C -0.000341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0003 Z= -0.0384 Tot= 0.0949 N-N= 1.329672330695D+02 E-N=-2.239825578457D+02 KE=-2.079569612529D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 -0.081 52.733 -15.583 -0.046 24.007 This type of calculation cannot be archived. When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 4 minutes 44.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 13:50:53 2017.