Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9004. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Jan-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(4,9)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=4,102=9/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=4,102=9/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=4,102=9/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.41529 1.3961 0.52507 H 0.3007 2.46642 0.41624 H 0.10015 1.02586 1.49567 C 0.41791 -1.42444 0.52508 H 0.102 -1.05475 1.49562 H 0.30518 -2.49495 0.41619 C 1.29654 0.69219 -0.26971 H 1.88226 1.21002 -1.02877 C 1.29783 -0.71892 -0.26972 H 1.88449 -1.23567 -1.02878 C -1.49286 -0.67763 -0.26944 H -1.32866 -1.2297 -1.18697 H -2.01985 -1.23424 0.49535 C -1.49403 0.70413 -0.26931 H -2.02208 1.25967 0.49554 H -1.33094 1.25662 -1.1868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415288 1.396097 0.525073 2 1 0 0.300696 2.466420 0.416241 3 1 0 0.100153 1.025855 1.495669 4 6 0 0.417906 -1.424445 0.525081 5 1 0 0.102001 -1.054749 1.495624 6 1 0 0.305176 -2.494953 0.416188 7 6 0 1.296544 0.692187 -0.269711 8 1 0 1.882261 1.210020 -1.028765 9 6 0 1.297830 -0.718917 -0.269717 10 1 0 1.884490 -1.235671 -1.028782 11 6 0 -1.492855 -0.677632 -0.269440 12 1 0 -1.328660 -1.229696 -1.186970 13 1 0 -2.019847 -1.234243 0.495353 14 6 0 -1.494032 0.704129 -0.269315 15 1 0 -2.022079 1.259675 0.495536 16 1 0 -1.330941 1.256620 -1.186796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081927 0.000000 3 H 1.085562 1.811245 0.000000 4 C 2.820543 3.894151 2.654614 0.000000 5 H 2.654574 3.688249 2.080605 1.085553 0.000000 6 H 3.894130 4.961375 3.688279 1.081921 1.811256 7 C 1.379776 2.147125 2.158530 2.425661 2.755926 8 H 2.145005 2.483532 3.095576 3.391044 3.830280 9 C 2.425666 3.407519 2.755948 1.379761 2.158522 10 H 3.391050 4.278080 3.830302 2.144993 3.095582 11 C 2.927902 3.684026 2.924919 2.200000 2.408575 12 H 3.587093 4.345844 3.784913 2.453474 3.045276 13 H 3.584614 4.368763 3.256236 2.445343 2.352658 14 C 2.180682 2.607049 2.400021 2.969410 2.959051 15 H 2.441361 2.618741 2.357712 3.627520 3.296733 16 H 2.449339 2.587582 3.049081 3.630027 3.819833 6 7 8 9 10 6 H 0.000000 7 C 3.407511 0.000000 8 H 4.278073 1.089669 0.000000 9 C 2.147122 1.411105 2.153720 0.000000 10 H 2.483538 2.153719 2.445692 1.089672 0.000000 11 C 2.646820 3.107596 3.940966 2.790991 3.506347 12 H 2.615417 3.380339 4.035748 2.828550 3.217047 13 H 2.646014 3.910870 4.850135 3.443527 4.191282 14 C 3.733790 2.790602 3.497434 3.133617 3.969134 15 H 4.418104 3.452667 4.191639 3.939827 4.879711 16 H 4.395536 2.839596 3.217423 3.413827 4.071300 11 12 13 14 15 11 C 0.000000 12 H 1.083326 0.000000 13 H 1.082795 1.818783 0.000000 14 C 1.381762 2.146886 2.149066 0.000000 15 H 2.149052 3.083606 2.493919 1.082803 0.000000 16 H 2.146879 2.486317 3.083604 1.083336 1.818769 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): 4.3883563 3.6725074 2.3804756 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 143.1001114513 Hartrees. Integral buffers will 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112633833101 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=1.64D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.96D-03 Max=3.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.33D-04 Max=5.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.71D-05 Max=1.45D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.72D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.70D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 47 RMS=1.17D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.21D-08 Max=2.25D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.50D-09 Max=2.01D-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 -- -1.05058 -0.95428 -0.92203 -0.80611 -0.74980 Alpha occ. eigenvalues -- -0.65814 -0.61765 -0.58503 -0.53242 -0.51249 Alpha occ. eigenvalues -- -0.50100 -0.45932 -0.45880 -0.43899 -0.43105 Alpha occ. eigenvalues -- -0.33034 -0.32532 Alpha virt. eigenvalues -- 0.01400 0.03188 0.09431 0.18425 0.19377 Alpha virt. eigenvalues -- 0.21097 0.21114 0.21678 0.21846 0.22447 Alpha virt. eigenvalues -- 0.23012 0.23564 0.23856 0.23955 0.24482 Alpha virt. eigenvalues -- 0.24530 0.24932 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269123 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865621 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851016 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.275493 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850575 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865197 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.152148 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862383 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.145183 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862965 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.278875 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857370 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.863077 0.000000 0.000000 0.000000 14 C 0.000000 4.280850 0.000000 0.000000 15 H 0.000000 0.000000 0.862861 0.000000 16 H 0.000000 0.000000 0.000000 0.857262 Mulliken charges: 1 1 C -0.269123 2 H 0.134379 3 H 0.148984 4 C -0.275493 5 H 0.149425 6 H 0.134803 7 C -0.152148 8 H 0.137617 9 C -0.145183 10 H 0.137035 11 C -0.278875 12 H 0.142630 13 H 0.136923 14 C -0.280850 15 H 0.137139 16 H 0.142738 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014240 4 C 0.008735 7 C -0.014531 9 C -0.008149 11 C 0.000678 14 C -0.000972 APT charges: 1 1 C -0.269123 2 H 0.134379 3 H 0.148984 4 C -0.275493 5 H 0.149425 6 H 0.134803 7 C -0.152148 8 H 0.137617 9 C -0.145183 10 H 0.137035 11 C -0.278875 12 H 0.142630 13 H 0.136923 14 C -0.280850 15 H 0.137139 16 H 0.142738 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014240 4 C 0.008735 7 C -0.014531 9 C -0.008149 11 C 0.000678 14 C -0.000972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4655 Y= 0.0102 Z= 0.1186 Tot= 0.4805 N-N= 1.431001114513D+02 E-N=-2.443188513725D+02 KE=-2.098938512097D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.747 -0.146 59.938 -9.626 -0.115 25.361 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015678100 0.000753226 -0.001673244 2 1 -0.000604034 -0.000526588 -0.000268469 3 1 -0.003321131 -0.000946507 -0.002792532 4 6 0.016495600 0.000265024 -0.001696890 5 1 -0.003574648 0.000901368 -0.003065285 6 1 -0.001193677 0.000891258 -0.000531911 7 6 -0.009346457 0.015043349 0.005753488 8 1 -0.000449080 -0.000007007 -0.000452972 9 6 -0.010086072 -0.015229818 0.006090618 10 1 -0.000445794 -0.000008205 -0.000510450 11 6 -0.009885839 0.017502624 -0.003720337 12 1 0.003563420 -0.000317417 0.002201802 13 1 0.003943942 -0.000311414 0.000895469 14 6 -0.008007502 -0.018701068 -0.003211735 15 1 0.003790747 0.000351053 0.000908941 16 1 0.003442424 0.000340121 0.002073507 ------------------------------------------------------------------- Cartesian Forces: Max 0.018701068 RMS 0.006764357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 4 9 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2834 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358026 1.395108 0.518584 2 1 0 0.253636 2.466892 0.410350 3 1 0 0.072303 1.033340 1.502550 4 6 0 0.361018 -1.413952 0.518827 5 1 0 0.074274 -1.052759 1.502621 6 1 0 0.256817 -2.485607 0.409743 7 6 0 1.258801 0.691644 -0.272222 8 1 0 1.848657 1.217537 -1.022206 9 6 0 1.260109 -0.709121 -0.272240 10 1 0 1.850734 -1.233936 -1.022408 11 6 0 -1.512803 -0.679620 -0.262803 12 1 0 -1.373834 -1.222821 -1.190443 13 1 0 -2.064568 -1.227298 0.491769 14 6 0 -1.513193 0.714672 -0.262398 15 1 0 -2.066172 1.261400 0.492104 16 1 0 -1.375609 1.258352 -1.190065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082281 0.000000 3 H 1.086602 1.811313 0.000000 4 C 2.809062 3.883845 2.653358 0.000000 5 H 2.653469 3.689603 2.086100 1.086523 0.000000 6 H 3.883560 4.952500 3.689345 1.082221 1.811286 7 C 1.389831 2.151224 2.162025 2.421840 2.756105 8 H 2.151173 2.481370 3.092533 3.393021 3.831114 9 C 2.422176 3.400879 2.756255 1.389582 2.162042 10 H 3.393332 4.277808 3.831289 2.151061 3.092637 11 C 2.900873 3.670692 2.926306 2.159027 2.403075 12 H 3.574026 4.338800 3.799183 2.442918 3.062438 13 H 3.570251 4.362080 3.270837 2.432908 2.372115 14 C 2.138782 2.577703 2.393823 2.941772 2.959587 15 H 2.428027 2.615608 2.376149 3.612406 3.310285 16 H 2.437965 2.583861 3.065494 3.616268 3.833269 6 7 8 9 10 6 H 0.000000 7 C 3.400584 0.000000 8 H 4.277582 1.089481 0.000000 9 C 2.151185 1.400766 2.149616 0.000000 10 H 2.481594 2.149656 2.451474 1.089504 0.000000 11 C 2.616384 3.092288 3.933867 2.773085 3.492513 12 H 2.610410 3.382170 4.045751 2.836307 3.228962 13 H 2.641761 3.912902 4.856199 3.450463 4.197900 14 C 3.718400 2.772107 3.483134 3.117450 3.961148 15 H 4.409436 3.458939 4.197731 3.940980 4.884936 16 H 4.386505 2.846701 3.228891 3.414727 4.080305 11 12 13 14 15 11 C 0.000000 12 H 1.083926 0.000000 13 H 1.083409 1.818508 0.000000 14 C 1.394292 2.152805 2.155001 0.000000 15 H 2.154915 3.079229 2.488699 1.083499 0.000000 16 H 2.152759 2.481174 3.079234 1.084012 1.818400 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): 4.4092117 3.7198756 2.4031669 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 143.2889872756 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.072685 0.008615 -0.001014 Rot= 1.000000 -0.000002 0.000060 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114685754259 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0055 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=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.19D-03 Max=3.68D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.83D-04 Max=6.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.24D-04 Max=1.12D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.96D-05 Max=1.50D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.78D-06 Max=1.63D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.37D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.39D-07 Max=1.40D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=2.40D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.14D-09 Max=2.62D-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 0.003812928 -0.001730027 -0.004109736 2 1 -0.000834591 -0.000661407 -0.000407873 3 1 -0.002561675 -0.000648828 -0.002529458 4 6 0.004864043 0.002987950 -0.004006298 5 1 -0.002809145 0.000615996 -0.002794121 6 1 -0.001486322 0.001054559 -0.000698941 7 6 -0.007981830 0.010681135 0.003790365 8 1 -0.000168481 0.000113388 -0.000038053 9 6 -0.008701888 -0.010803183 0.004134603 10 1 -0.000168202 -0.000122054 -0.000101981 11 6 0.000500868 0.011408628 0.000430935 12 1 0.003010545 -0.000090597 0.002100790 13 1 0.003482432 -0.000083427 0.000573101 14 6 0.002781336 -0.012921638 0.001084082 15 1 0.003352569 0.000106586 0.000591160 16 1 0.002907411 0.000092919 0.001981424 ------------------------------------------------------------------- Cartesian Forces: Max 0.012921638 RMS 0.004271570 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 = 0.000082054 at pt -1 Maximum DWI gradient std dev = 0.056598301 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373177 1.398428 0.520864 2 1 0 0.254486 2.467895 0.411674 3 1 0 0.050360 1.026558 1.487520 4 6 0 0.376220 -1.417055 0.520996 5 1 0 0.051006 -1.046048 1.486752 6 1 0 0.255582 -2.485778 0.410043 7 6 0 1.255037 0.699383 -0.269347 8 1 0 1.843780 1.215537 -1.027463 9 6 0 1.256110 -0.716931 -0.269300 10 1 0 1.845776 -1.231999 -1.027714 11 6 0 -1.525386 -0.670100 -0.267721 12 1 0 -1.353234 -1.226216 -1.180577 13 1 0 -2.043814 -1.230691 0.499101 14 6 0 -1.525381 0.704943 -0.267237 15 1 0 -2.046033 1.264847 0.499154 16 1 0 -1.355692 1.261760 -1.180520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081559 0.000000 3 H 1.084859 1.810128 0.000000 4 C 2.815485 3.888395 2.647943 0.000000 5 H 2.648055 3.680352 2.072606 1.084479 0.000000 6 H 3.887566 4.953673 3.679617 1.081218 1.809413 7 C 1.375055 2.143018 2.155196 2.424103 2.753198 8 H 2.143231 2.483017 3.094706 3.388510 3.827542 9 C 2.424598 3.407359 2.753181 1.374390 2.155066 10 H 3.389069 4.277062 3.827662 2.142975 3.094885 11 C 2.916370 3.671040 2.905597 2.190005 2.388414 12 H 3.572695 4.332030 3.763483 2.433676 3.019766 13 H 3.571356 4.355384 3.233839 2.427298 2.323321 14 C 2.169458 2.595544 2.380246 2.956396 2.937251 15 H 2.422992 2.597569 2.329917 3.613916 3.273096 16 H 2.429480 2.565642 3.025019 3.615346 3.797251 6 7 8 9 10 6 H 0.000000 7 C 3.406719 0.000000 8 H 4.276508 1.089850 0.000000 9 C 2.142751 1.416315 2.157452 0.000000 10 H 2.483510 2.157390 2.447537 1.090042 0.000000 11 C 2.632089 3.099394 3.934986 2.781891 3.501150 12 H 2.589373 3.367692 4.025730 2.810422 3.202665 13 H 2.621144 3.898477 4.840229 3.426936 4.178525 14 C 3.716347 2.780425 3.491403 3.123848 3.961662 15 H 4.401427 3.436191 4.178952 3.927100 4.869470 16 H 4.378371 2.821775 3.203464 3.401037 4.060983 11 12 13 14 15 11 C 0.000000 12 H 1.082685 0.000000 13 H 1.082148 1.816105 0.000000 14 C 1.375043 2.143175 2.145396 0.000000 15 H 2.145505 3.083319 2.495539 1.082555 0.000000 16 H 2.143381 2.487977 3.083334 1.083017 1.816008 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): 4.4050035 3.7038315 2.3939802 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 143.3505846724 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000530 0.000014 -0.000121 Rot= 1.000000 -0.000012 0.000026 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111990252398 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.014288054 0.003237260 0.000663764 2 1 -0.000420289 0.000063119 -0.000059227 3 1 -0.002962240 -0.000949310 -0.001878590 4 6 0.014432113 -0.002538994 0.000667714 5 1 -0.003164504 0.000993704 -0.001972157 6 1 -0.000822928 0.000078838 -0.000260998 7 6 -0.006148247 0.009582268 0.003296702 8 1 -0.000512564 -0.000194618 -0.000367343 9 6 -0.006466079 -0.009470958 0.003280404 10 1 -0.000551495 0.000198001 -0.000378891 11 6 -0.010225892 0.011421442 -0.004008021 12 1 0.002881732 -0.000411515 0.001262175 13 1 0.002829233 -0.000405619 0.001086589 14 6 -0.008806357 -0.012309695 -0.003623100 15 1 0.002814906 0.000356724 0.001041405 16 1 0.002834560 0.000349355 0.001249574 ------------------------------------------------------------------- Cartesian Forces: Max 0.014432113 RMS 0.005152913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000417366 Magnitude of corrector gradient = 0.0366142902 Magnitude of analytic gradient = 0.0357004307 Magnitude of difference = 0.0021599081 Angle between gradients (degrees)= 3.1018 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000471 at pt 9 Maximum DWI gradient std dev = 0.001203728 at pt 42 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 = 0.12082 NET REACTION COORDINATE UP TO THIS POINT = 0.12082 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389918 1.402816 0.523386 2 1 0 0.253477 2.470218 0.413062 3 1 0 0.022039 1.017281 1.471212 4 6 0 0.392736 -1.421129 0.523427 5 1 0 0.021179 -1.036306 1.469819 6 1 0 0.252278 -2.487415 0.410231 7 6 0 1.250474 0.707441 -0.266360 8 1 0 1.837397 1.212715 -1.033655 9 6 0 1.251355 -0.724867 -0.266373 10 1 0 1.839057 -1.229167 -1.033975 11 6 0 -1.538695 -0.659928 -0.273075 12 1 0 -1.327808 -1.230858 -1.170916 13 1 0 -2.019693 -1.235269 0.509756 14 6 0 -1.537980 0.694313 -0.272428 15 1 0 -2.021860 1.269050 0.509546 16 1 0 -1.330386 1.265868 -1.170939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081727 0.000000 3 H 1.087357 1.812256 0.000000 4 C 2.823947 3.895402 2.642263 0.000000 5 H 2.642162 3.669660 2.053587 1.087107 0.000000 6 H 3.894309 4.957633 3.669002 1.081437 1.811587 7 C 1.359339 2.136118 2.150397 2.426992 2.750661 8 H 2.134411 2.486585 3.099690 3.383591 3.824150 9 C 2.427514 3.415546 2.750544 1.358599 2.150509 10 H 3.384186 4.277082 3.824140 2.134056 3.100139 11 C 2.934077 3.671577 2.879489 2.223571 2.369081 12 H 3.571762 4.325207 3.722507 2.422246 2.971716 13 H 3.572940 4.348251 3.188581 2.419616 2.264169 14 C 2.202745 2.614011 2.361831 2.972565 2.908855 15 H 2.415524 2.574737 2.272821 3.614904 3.226577 16 H 2.418457 2.543253 2.978558 3.613860 3.755041 6 7 8 9 10 6 H 0.000000 7 C 3.414861 0.000000 8 H 4.276491 1.090194 0.000000 9 C 2.136006 1.432308 2.164807 0.000000 10 H 2.487325 2.164744 2.441883 1.090379 0.000000 11 C 2.648433 3.106318 3.934879 2.790813 3.508877 12 H 2.564300 3.350040 4.001052 2.779624 3.169826 13 H 2.596078 3.882070 4.822021 3.400388 4.156091 14 C 3.714086 2.788492 3.498768 3.129615 3.960317 15 H 4.392334 3.409634 4.156742 3.910459 4.850797 16 H 4.369446 2.791226 3.171202 3.383290 4.036005 11 12 13 14 15 11 C 0.000000 12 H 1.084691 0.000000 13 H 1.084066 1.817521 0.000000 14 C 1.354241 2.134886 2.137088 0.000000 15 H 2.137031 3.091149 2.504320 1.084410 0.000000 16 H 2.135004 2.496728 3.091208 1.084939 1.817188 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): 4.3976041 3.6881540 2.3843436 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 143.4017727393 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000479 0.000004 -0.000073 Rot= 1.000000 -0.000010 0.000053 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108448855177 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.57D-03 Max=3.10D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.49D-04 Max=4.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=6.54D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.28D-05 Max=1.27D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.48D-06 Max=2.30D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.91D-07 Max=3.85D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=7.59D-08 Max=8.46D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 5 RMS=1.56D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.15D-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 0.016857935 0.008728445 0.007794703 2 1 0.000500728 0.000363746 0.000557256 3 1 -0.001796366 -0.000253306 -0.002434620 4 6 0.016214005 -0.008392369 0.007677473 5 1 -0.001877165 0.000274882 -0.002539706 6 1 0.000329044 -0.000282879 0.000468425 7 6 -0.001398655 0.004574185 0.000115992 8 1 -0.000481243 -0.000386374 -0.000477935 9 6 -0.001556299 -0.004377052 -0.000023647 10 1 -0.000509737 0.000388462 -0.000479379 11 6 -0.017105314 0.002258918 -0.006900732 12 1 0.001644155 0.000170594 0.001367402 13 1 0.001988892 0.000166095 0.000152172 14 6 -0.016501426 -0.002857754 -0.006780218 15 1 0.002009527 -0.000175696 0.000165762 16 1 0.001681919 -0.000199896 0.001337052 ------------------------------------------------------------------- Cartesian Forces: Max 0.017105314 RMS 0.005716582 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 = 0.000175542 at pt 33 Maximum DWI gradient std dev = 0.082402263 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389620 1.403869 0.524207 2 1 0 0.254984 2.471147 0.414273 3 1 0 0.021536 1.017826 1.469008 4 6 0 0.392360 -1.422077 0.524247 5 1 0 0.020597 -1.036795 1.467486 6 1 0 0.253306 -2.488123 0.411198 7 6 0 1.250916 0.706835 -0.267028 8 1 0 1.838088 1.212620 -1.033284 9 6 0 1.251786 -0.724225 -0.267066 10 1 0 1.839709 -1.229065 -1.033614 11 6 0 -1.539065 -0.661541 -0.273201 12 1 0 -1.327396 -1.230270 -1.169972 13 1 0 -2.019245 -1.234668 0.509222 14 6 0 -1.538209 0.695773 -0.272515 15 1 0 -2.021302 1.268399 0.509041 16 1 0 -1.329852 1.265191 -1.170004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081340 0.000000 3 H 1.084972 1.810831 0.000000 4 C 2.825947 3.897199 2.642576 0.000000 5 H 2.642497 3.670130 2.054621 1.084597 0.000000 6 H 3.896017 4.959271 3.669381 1.081004 1.810041 7 C 1.361522 2.137487 2.149864 2.428065 2.749994 8 H 2.135513 2.487073 3.098269 3.384916 3.823217 9 C 2.428627 3.415881 2.749948 1.360803 2.149930 10 H 3.385544 4.277768 3.823270 2.135182 3.098651 11 C 2.936257 3.674910 2.879417 2.223677 2.367139 12 H 3.571705 4.325997 3.719915 2.421720 2.968282 13 H 3.572777 4.349046 3.187429 2.418923 2.262383 14 C 2.202883 2.615181 2.359963 2.974427 2.908482 15 H 2.414773 2.576250 2.271015 3.614506 3.225195 16 H 2.417885 2.544792 2.975201 3.613573 3.752226 6 7 8 9 10 6 H 0.000000 7 C 3.415109 0.000000 8 H 4.277097 1.089834 0.000000 9 C 2.137367 1.431060 2.163841 0.000000 10 H 2.487847 2.163802 2.441685 1.090005 0.000000 11 C 2.649037 3.107488 3.936415 2.791561 3.509476 12 H 2.565328 3.348936 4.000835 2.779119 3.170040 13 H 2.597161 3.881488 4.821573 3.400415 4.155948 14 C 3.716743 2.789153 3.499326 3.130575 3.961642 15 H 4.392592 3.409552 4.156533 3.909731 4.850208 16 H 4.369662 2.790607 3.171324 3.382000 4.035595 11 12 13 14 15 11 C 0.000000 12 H 1.082799 0.000000 13 H 1.082236 1.816141 0.000000 14 C 1.357314 2.135302 2.137548 0.000000 15 H 2.137550 3.089326 2.503068 1.082639 0.000000 16 H 2.135491 2.495462 3.089395 1.083114 1.815848 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): 4.3932444 3.6867278 2.3827706 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 143.3885401202 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000097 0.000003 -0.000015 Rot= 1.000000 -0.000002 0.000013 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108409831878 A.U. after 10 cycles NFock= 9 Conv=0.62D-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 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 0.018126214 0.007512765 0.005535182 2 1 0.000492749 0.000472236 0.000483559 3 1 -0.002070283 -0.000552453 -0.001396921 4 6 0.017515758 -0.007165996 0.005340426 5 1 -0.002167995 0.000596187 -0.001447844 6 1 0.000338070 -0.000422653 0.000401434 7 6 -0.002714798 0.006034446 0.001411712 8 1 -0.000415997 -0.000274808 -0.000554897 9 6 -0.002897587 -0.005849884 0.001301678 10 1 -0.000443818 0.000276662 -0.000558817 11 6 -0.016454128 0.006144414 -0.006643712 12 1 0.001701017 -0.000293487 0.000668601 13 1 0.001545260 -0.000284261 0.000667141 14 6 -0.015872419 -0.006690588 -0.006535866 15 1 0.001581750 0.000254829 0.000662996 16 1 0.001736208 0.000242589 0.000665327 ------------------------------------------------------------------- Cartesian Forces: Max 0.018126214 RMS 0.005797452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065202 Magnitude of corrector gradient = 0.0401435348 Magnitude of analytic gradient = 0.0401659249 Magnitude of difference = 0.0016528803 Angle between gradients (degrees)= 2.3584 Pt 2 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000160000 at pt 34 Maximum DWI gradient std dev = 0.107276964 at pt 28 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 = 0.27834 NET REACTION COORDINATE UP TO THIS POINT = 0.39917 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407975 1.411802 0.530523 2 1 0 0.264705 2.477680 0.421712 3 1 0 0.002339 1.013549 1.455477 4 6 0 0.409998 -1.429743 0.530291 5 1 0 0.000545 -1.032111 1.453475 6 1 0 0.261950 -2.494330 0.418066 7 6 0 1.249085 0.711940 -0.265989 8 1 0 1.833860 1.209400 -1.039808 9 6 0 1.249772 -0.729179 -0.266118 10 1 0 1.835216 -1.225830 -1.040135 11 6 0 -1.556345 -0.656585 -0.280215 12 1 0 -1.312991 -1.233249 -1.164305 13 1 0 -2.006690 -1.237512 0.514604 14 6 0 -1.555167 0.690399 -0.279504 15 1 0 -2.008260 1.271004 0.514454 16 1 0 -1.314891 1.267674 -1.164352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080955 0.000000 3 H 1.085673 1.811405 0.000000 4 C 2.841545 3.911631 2.644207 0.000000 5 H 2.643965 3.667826 2.045662 1.085372 0.000000 6 H 3.910478 4.972012 3.667265 1.080675 1.810660 7 C 1.353405 2.135363 2.146810 2.434119 2.749023 8 H 2.130740 2.491349 3.101495 3.384917 3.821240 9 C 2.434555 3.424530 2.749014 1.352878 2.146937 10 H 3.385423 4.280127 3.821301 2.130508 3.101876 11 C 2.965481 3.692228 2.869054 2.263006 2.360213 12 H 3.581963 4.333078 3.693433 2.424655 2.935745 13 H 3.584651 4.355516 3.160493 2.424372 2.225457 14 C 2.242876 2.645376 2.353807 3.002106 2.896635 15 H 2.420387 2.575080 2.234796 3.625225 3.197092 16 H 2.421083 2.544570 2.943328 3.622583 3.724567 6 7 8 9 10 6 H 0.000000 7 C 3.423819 0.000000 8 H 4.279475 1.090056 0.000000 9 C 2.135336 1.441119 2.167450 0.000000 10 H 2.492109 2.167442 2.435231 1.090188 0.000000 11 C 2.677891 3.121459 3.943650 2.807091 3.521960 12 H 2.564110 3.339905 3.985562 2.761988 3.150663 13 H 2.595311 3.874243 4.811797 3.387104 4.144585 14 C 3.732427 2.804367 3.511826 3.143733 3.968021 15 H 4.397827 3.395871 4.145046 3.901896 4.839756 16 H 4.375288 2.773061 3.151751 3.372200 4.019473 11 12 13 14 15 11 C 0.000000 12 H 1.083225 0.000000 13 H 1.082600 1.816582 0.000000 14 C 1.346985 2.131183 2.133382 0.000000 15 H 2.133384 3.094013 2.508516 1.082943 0.000000 16 H 2.131378 2.500923 3.094097 1.083483 1.816360 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): 4.3658298 3.6476019 2.3611436 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 143.2245494267 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000526 -0.000001 -0.000085 Rot= 1.000000 -0.000005 0.000014 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104817096590 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0050 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=1.13D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.33D-03 Max=2.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.93D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.61D-05 Max=4.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.99D-06 Max=1.09D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.09D-06 Max=1.94D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.83D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=4.94D-08 Max=3.77D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.34D-09 Max=6.74D-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 0.018512633 0.008822865 0.007768581 2 1 0.001234865 0.000668472 0.000837296 3 1 -0.001043256 -0.000021431 -0.001205159 4 6 0.017670264 -0.008571546 0.007417717 5 1 -0.001095156 0.000047510 -0.001243985 6 1 0.001180527 -0.000650949 0.000810383 7 6 -0.000717767 0.003782488 0.000341758 8 1 -0.000266138 -0.000284276 -0.000497576 9 6 -0.000924118 -0.003652228 0.000263520 10 1 -0.000283476 0.000284093 -0.000494788 11 6 -0.018554147 0.002775295 -0.007543580 12 1 0.000672255 -0.000088482 0.000448781 13 1 0.000616496 -0.000092438 0.000107148 14 6 -0.018396723 -0.003146616 -0.007574838 15 1 0.000664073 0.000077087 0.000113248 16 1 0.000729669 0.000050156 0.000451495 ------------------------------------------------------------------- Cartesian Forces: Max 0.018554147 RMS 0.006087778 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 = 0.000012667 at pt 26 Maximum DWI gradient std dev = 0.014352899 at pt 35 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 = 0.28171 NET REACTION COORDINATE UP TO THIS POINT = 0.68087 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426355 1.420473 0.538093 2 1 0 0.282068 2.486104 0.432347 3 1 0 -0.007531 1.014019 1.446045 4 6 0 0.427521 -1.438186 0.537476 5 1 0 -0.009879 -1.032309 1.443692 6 1 0 0.278916 -2.502668 0.428520 7 6 0 1.248684 0.715320 -0.265686 8 1 0 1.831584 1.206345 -1.045346 9 6 0 1.249158 -0.732452 -0.265884 10 1 0 1.832757 -1.222790 -1.045601 11 6 0 -1.574898 -0.653960 -0.287723 12 1 0 -1.308353 -1.235068 -1.161852 13 1 0 -2.003802 -1.239237 0.515376 14 6 0 -1.573663 0.687456 -0.287073 15 1 0 -2.004823 1.272584 0.515309 16 1 0 -1.309573 1.269087 -1.161859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080542 0.000000 3 H 1.085282 1.810659 0.000000 4 C 2.858659 3.928392 2.651053 0.000000 5 H 2.650764 3.672504 2.046331 1.085027 0.000000 6 H 3.927439 4.988774 3.672125 1.080313 1.809954 7 C 1.348898 2.134776 2.144136 2.440690 2.749575 8 H 2.127863 2.494465 3.102638 3.386778 3.820716 9 C 2.440997 3.432476 2.749569 1.348530 2.144234 10 H 3.387165 4.283089 3.820768 2.127724 3.102929 11 C 2.998376 3.718444 2.871367 2.303399 2.364367 12 H 3.598739 4.349486 3.681258 2.437669 2.918220 13 H 3.602810 4.371529 3.150938 2.439550 2.209145 14 C 2.284356 2.682617 2.358625 3.033641 2.898028 15 H 2.435778 2.590248 2.218626 3.642124 3.186571 16 H 2.434379 2.560458 2.926011 3.637934 3.711405 6 7 8 9 10 6 H 0.000000 7 C 3.431883 0.000000 8 H 4.282504 1.090297 0.000000 9 C 2.134768 1.447772 2.169266 0.000000 10 H 2.495103 2.169258 2.429136 1.090402 0.000000 11 C 2.714287 3.138158 3.954599 2.825232 3.536956 12 H 2.579828 3.338497 3.979105 2.756129 3.143284 13 H 2.610479 3.874148 4.809045 3.383630 4.141992 14 C 3.757794 2.822565 3.527029 3.159891 3.978454 15 H 4.413108 3.392020 4.142228 3.901131 4.836357 16 H 4.390756 2.766670 3.143943 3.369871 4.012131 11 12 13 14 15 11 C 0.000000 12 H 1.082975 0.000000 13 H 1.082347 1.815699 0.000000 14 C 1.341418 2.128786 2.130984 0.000000 15 H 2.131025 3.096169 2.511822 1.082631 0.000000 16 H 2.128996 2.504155 3.096250 1.083184 1.815565 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): 4.3323209 3.5974881 2.3345438 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 142.9533396147 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000519 -0.000005 -0.000053 Rot= 1.000000 0.000000 -0.000018 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.101272307616 A.U. after 13 cycles NFock= 12 Conv=0.54D-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=2.15D-03 Max=2.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.50D-04 Max=3.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.75D-05 Max=3.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.21D-06 Max=8.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.74D-06 Max=1.54D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.94D-07 Max=2.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.93D-08 Max=2.39D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=3.17D-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 0.017872397 0.008567332 0.007862987 2 1 0.001681124 0.000741122 0.000974842 3 1 -0.000472642 0.000231419 -0.000728664 4 6 0.017026823 -0.008366147 0.007457101 5 1 -0.000517002 -0.000212690 -0.000754109 6 1 0.001659496 -0.000737652 0.000966485 7 6 0.000104798 0.002623099 0.000061444 8 1 -0.000145307 -0.000257593 -0.000411405 9 6 -0.000116532 -0.002539143 0.000005476 10 1 -0.000157592 0.000254501 -0.000404311 11 6 -0.018545575 0.001602552 -0.007519941 12 1 0.000069809 -0.000081102 0.000152342 13 1 -0.000033671 -0.000084764 -0.000111186 14 6 -0.018557319 -0.001863223 -0.007602261 15 1 0.000009441 0.000073735 -0.000107433 16 1 0.000121753 0.000048554 0.000158634 ------------------------------------------------------------------- Cartesian Forces: Max 0.018557319 RMS 0.005956589 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= -0.0016838926 Current lowest Hessian eigenvalue = 0.0000636943 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007139 at pt 34 Maximum DWI gradient std dev = 0.008711918 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 = 0.28283 NET REACTION COORDINATE UP TO THIS POINT = 0.96371 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444452 1.428976 0.545911 2 1 0 0.304296 2.495245 0.444491 3 1 0 -0.011713 1.017388 1.440113 4 6 0 0.444768 -1.446501 0.544878 5 1 0 -0.014574 -1.035485 1.437466 6 1 0 0.300959 -2.511827 0.440603 7 6 0 1.248947 0.717761 -0.265594 8 1 0 1.830415 1.203447 -1.050049 9 6 0 1.249197 -0.734820 -0.265848 10 1 0 1.831448 -1.219938 -1.050195 11 6 0 -1.593774 -0.652312 -0.295342 12 1 0 -1.309544 -1.236464 -1.161600 13 1 0 -2.006795 -1.240581 0.513591 14 6 0 -1.592585 0.685574 -0.294785 15 1 0 -2.007332 1.273826 0.513581 16 1 0 -1.310166 1.270137 -1.161559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080213 0.000000 3 H 1.084937 1.809748 0.000000 4 C 2.875478 3.945526 2.660934 0.000000 5 H 2.660666 3.681540 2.052877 1.084732 0.000000 6 H 3.944820 5.007074 3.681323 1.080034 1.809110 7 C 1.345950 2.134488 2.142074 2.446957 2.751504 8 H 2.125758 2.496284 3.103057 3.389105 3.821588 9 C 2.447158 3.439585 2.751442 1.345687 2.142148 10 H 3.389404 4.285892 3.821584 2.125669 3.103269 11 C 3.032133 3.749285 2.881426 2.343578 2.375566 12 H 3.618932 4.371460 3.678739 2.456378 2.910753 13 H 3.624388 4.393440 3.152335 2.460395 2.205573 14 C 2.325712 2.723894 2.370469 3.066200 2.907379 15 H 2.456901 2.615389 2.215111 3.662507 3.187094 16 H 2.453440 2.585880 2.918657 3.656753 3.708016 6 7 8 9 10 6 H 0.000000 7 C 3.439133 0.000000 8 H 4.285386 1.090580 0.000000 9 C 2.134475 1.452581 2.170176 0.000000 10 H 2.496768 2.170157 2.423385 1.090667 0.000000 11 C 2.754890 3.155796 3.967177 2.844321 3.553047 12 H 2.605249 3.341811 3.978059 2.757023 3.143011 13 H 2.635739 3.878413 4.810657 3.385972 4.144630 14 C 3.788096 2.841864 3.543381 3.177118 3.990692 15 H 4.434490 3.394065 4.144659 3.904760 4.837405 16 H 4.412017 2.767116 3.143268 3.372312 4.010314 11 12 13 14 15 11 C 0.000000 12 H 1.082785 0.000000 13 H 1.082136 1.814508 0.000000 14 C 1.337886 2.127372 2.129580 0.000000 15 H 2.129647 3.097531 2.514407 1.082364 0.000000 16 H 2.127575 2.506602 3.097600 1.082946 1.814427 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): 4.2978867 3.5430038 2.3062795 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 142.6320081535 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000522 -0.000007 -0.000007 Rot= 1.000000 0.000001 -0.000034 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.978690892287E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0047 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=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.02D-03 Max=2.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.18D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.11D-05 Max=3.67D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.10D-06 Max=7.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.49D-06 Max=1.23D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.36D-07 Max=1.74D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=3.53D-08 Max=2.83D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.53D-09 Max=4.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016644931 0.007789520 0.007407584 2 1 0.001905636 0.000726764 0.001001271 3 1 -0.000105966 0.000392483 -0.000418869 4 6 0.015867614 -0.007633195 0.007018659 5 1 -0.000147558 -0.000379208 -0.000441011 6 1 0.001892679 -0.000726195 0.000997562 7 6 0.000520121 0.001844002 -0.000004405 8 1 -0.000061203 -0.000228518 -0.000327015 9 6 0.000307633 -0.001787433 -0.000054749 10 1 -0.000070169 0.000223530 -0.000318654 11 6 -0.017672625 0.000979917 -0.007126232 12 1 -0.000294591 -0.000066592 -0.000017999 13 1 -0.000416016 -0.000072318 -0.000243763 14 6 -0.017735777 -0.001167832 -0.007217417 15 1 -0.000381350 0.000064808 -0.000241846 16 1 -0.000253361 0.000040266 -0.000013117 ------------------------------------------------------------------- Cartesian Forces: Max 0.017735777 RMS 0.005595465 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 = 0.000003502 at pt 34 Maximum DWI gradient std dev = 0.005768231 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 = 0.28316 NET REACTION COORDINATE UP TO THIS POINT = 1.24686 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462219 1.437100 0.553692 2 1 0 0.329901 2.504595 0.457374 3 1 0 -0.012136 1.022774 1.436663 4 6 0 0.461723 -1.454469 0.552250 5 1 0 -0.015518 -1.040722 1.433733 6 1 0 0.326407 -2.521221 0.453439 7 6 0 1.249615 0.719580 -0.265554 8 1 0 1.830041 1.200683 -1.054025 9 6 0 1.249640 -0.736587 -0.265863 10 1 0 1.830962 -1.217240 -1.054053 11 6 0 -1.612734 -0.651199 -0.302946 12 1 0 -1.314604 -1.237573 -1.162803 13 1 0 -2.013734 -1.241679 0.510156 14 6 0 -1.611620 0.684281 -0.302485 15 1 0 -2.013860 1.274852 0.510177 16 1 0 -1.314733 1.270949 -1.162727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079968 0.000000 3 H 1.084581 1.808810 0.000000 4 C 2.891570 3.962395 2.672726 0.000000 5 H 2.672509 3.693489 2.063500 1.084416 0.000000 6 H 3.961919 5.025819 3.693404 1.079830 1.808249 7 C 1.343872 2.134193 2.140440 2.452768 2.754415 8 H 2.124049 2.496985 3.103030 3.391496 3.823470 9 C 2.452881 3.445905 2.754274 1.343681 2.140503 10 H 3.391729 4.288316 3.823393 2.123982 3.103180 11 C 3.065983 3.782982 2.896608 2.383271 2.391418 12 H 3.641062 4.396953 3.682773 2.478667 2.910046 13 H 3.648027 4.419274 3.161101 2.484943 2.210485 14 C 2.366555 2.767749 2.386957 3.098964 2.921921 15 H 2.481770 2.647314 2.220094 3.685034 3.195028 16 H 2.476138 2.617525 2.918078 3.677614 3.711251 6 7 8 9 10 6 H 0.000000 7 C 3.445585 0.000000 8 H 4.287881 1.090890 0.000000 9 C 2.134168 1.456168 2.170502 0.000000 10 H 2.497315 2.170476 2.417923 1.090964 0.000000 11 C 2.798101 3.173874 3.980739 2.863888 3.569819 12 H 2.636836 3.348242 3.980668 2.762397 3.147510 13 H 2.667715 3.885578 4.815226 3.392188 4.150787 14 C 3.821336 2.861691 3.560409 3.194842 4.003998 15 H 4.459846 3.400052 4.150639 3.911337 4.841486 16 H 4.436877 2.772149 3.147437 3.377955 4.012267 11 12 13 14 15 11 C 0.000000 12 H 1.082622 0.000000 13 H 1.081944 1.813172 0.000000 14 C 1.335480 2.126473 2.128709 0.000000 15 H 2.128788 3.098403 2.516530 1.082124 0.000000 16 H 2.126659 2.508522 3.098457 1.082745 1.813119 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): 4.2642210 3.4866551 2.2774610 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 142.2859835707 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000524 -0.000007 0.000026 Rot= 1.000000 0.000002 -0.000044 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.946799467466E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-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=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.92D-03 Max=2.10D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.94D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.62D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.33D-06 Max=6.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.33D-06 Max=1.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.03D-07 Max=1.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.23D-08 Max=2.75D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.06D-09 Max=4.59D-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 0.015195780 0.006856846 0.006739186 2 1 0.001973704 0.000665755 0.000962168 3 1 0.000114288 0.000477016 -0.000214669 4 6 0.014515097 -0.006739172 0.006394493 5 1 0.000074566 -0.000467117 -0.000235558 6 1 0.001960286 -0.000664979 0.000957949 7 6 0.000746756 0.001298628 0.000015115 8 1 -0.000008377 -0.000201996 -0.000257219 9 6 0.000553983 -0.001260216 -0.000033717 10 1 -0.000015151 0.000196466 -0.000249425 11 6 -0.016425311 0.000617856 -0.006572250 12 1 -0.000499065 -0.000053111 -0.000116434 13 1 -0.000629120 -0.000060387 -0.000311414 14 6 -0.016487433 -0.000753301 -0.006653805 15 1 -0.000601955 0.000055479 -0.000310766 16 1 -0.000468047 0.000032230 -0.000113658 ------------------------------------------------------------------- Cartesian Forces: Max 0.016487433 RMS 0.005138134 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 = 0.000001729 at pt 34 Maximum DWI gradient std dev = 0.004192047 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 = 0.28328 NET REACTION COORDINATE UP TO THIS POINT = 1.53014 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479696 1.444791 0.561341 2 1 0 0.357877 2.513846 0.470550 3 1 0 -0.009992 1.029553 1.435016 4 6 0 0.478441 -1.462033 0.559512 5 1 0 -0.013912 -1.047375 1.431800 6 1 0 0.354179 -2.530513 0.466543 7 6 0 1.250579 0.720960 -0.265489 8 1 0 1.830218 1.198019 -1.057438 9 6 0 1.250387 -0.737931 -0.265857 10 1 0 1.831045 -1.214650 -1.057353 11 6 0 -1.631729 -0.650407 -0.310498 12 1 0 -1.322324 -1.238477 -1.165023 13 1 0 -2.023469 -1.242601 0.505631 14 6 0 -1.630680 0.683350 -0.310127 15 1 0 -2.023239 1.275723 0.505666 16 1 0 -1.322054 1.271595 -1.164928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079797 0.000000 3 H 1.084217 1.807941 0.000000 4 C 2.906825 3.978701 2.685717 0.000000 5 H 2.685561 3.707360 2.076934 1.084084 0.000000 6 H 3.978415 5.044362 3.707375 1.079692 1.807460 7 C 1.342327 2.133802 2.139156 2.458106 2.758031 8 H 2.122557 2.496785 3.102754 3.393775 3.826083 9 C 2.458149 3.451510 2.757811 1.342184 2.139216 10 H 3.393957 4.290268 3.825934 2.122496 3.102858 11 C 3.099690 3.818516 2.915325 2.422493 2.410502 12 H 3.664361 4.424715 3.691393 2.503349 2.914095 13 H 3.673012 4.447801 3.174985 2.512092 2.221311 14 C 2.406852 2.813277 2.406659 3.131666 2.940009 15 H 2.509256 2.684007 2.231020 3.708990 3.208099 16 H 2.501260 2.653326 2.922293 3.699756 3.719119 6 7 8 9 10 6 H 0.000000 7 C 3.451302 0.000000 8 H 4.289891 1.091214 0.000000 9 C 2.133764 1.458891 2.170416 0.000000 10 H 2.496976 2.170386 2.412669 1.091280 0.000000 11 C 2.842960 3.192237 3.994956 2.883790 3.587055 12 H 2.672458 3.356842 3.985801 2.770900 3.155297 13 H 2.704340 3.894816 4.821899 3.401178 4.159444 14 C 3.856397 2.881850 3.577872 3.212871 4.017996 15 H 4.487881 3.408860 4.159142 3.920034 4.847730 16 H 4.464021 2.780401 3.154962 3.385849 4.016842 11 12 13 14 15 11 C 0.000000 12 H 1.082483 0.000000 13 H 1.081767 1.811824 0.000000 14 C 1.333758 2.125877 2.128152 0.000000 15 H 2.128234 3.098982 2.518324 1.081909 0.000000 16 H 2.126039 2.510072 3.099021 1.082574 1.811784 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): 4.2319700 3.4295740 2.2485547 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 141.9277002468 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000521 -0.000006 0.000047 Rot= 1.000000 0.000002 -0.000050 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917435116747E-01 A.U. after 13 cycles NFock= 12 Conv=0.17D-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=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.73D-06 Max=5.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.22D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 27 RMS=2.92D-08 Max=2.59D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.43D-09 Max=4.37D-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 0.013693588 0.005916296 0.006008480 2 1 0.001934780 0.000582079 0.000887109 3 1 0.000242271 0.000507834 -0.000082115 4 6 0.013114023 -0.005830564 0.005715506 5 1 0.000205313 -0.000500140 -0.000101867 6 1 0.001918259 -0.000580528 0.000881080 7 6 0.000879952 0.000914670 0.000067738 8 1 0.000023116 -0.000177874 -0.000202637 9 6 0.000711761 -0.000889043 0.000020055 10 1 0.000017801 0.000172665 -0.000196296 11 6 -0.015032865 0.000398321 -0.005958357 12 1 -0.000602151 -0.000041078 -0.000170074 13 1 -0.000737161 -0.000048825 -0.000337955 14 6 -0.015074259 -0.000494582 -0.006023837 15 1 -0.000715494 0.000045956 -0.000337881 16 1 -0.000578934 0.000024815 -0.000168948 ------------------------------------------------------------------- Cartesian Forces: Max 0.015074259 RMS 0.004650403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.003365507 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 = 0.28333 NET REACTION COORDINATE UP TO THIS POINT = 1.81347 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496934 1.452042 0.568824 2 1 0 0.387467 2.522790 0.483735 3 1 0 -0.005982 1.037280 1.434725 4 6 0 0.494975 -1.469182 0.566638 5 1 0 -0.010444 -1.054990 1.431218 6 1 0 0.383493 -2.539488 0.479621 7 6 0 1.251803 0.722019 -0.265360 8 1 0 1.830787 1.195436 -1.060425 9 6 0 1.251404 -0.738964 -0.265789 10 1 0 1.831531 -1.212140 -1.060244 11 6 0 -1.650769 -0.649822 -0.317992 12 1 0 -1.331967 -1.239221 -1.167983 13 1 0 -2.035320 -1.243376 0.500353 14 6 0 -1.649760 0.682657 -0.317696 15 1 0 -2.034769 1.276467 0.500395 16 1 0 -1.331362 1.272117 -1.167881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079687 0.000000 3 H 1.083852 1.807187 0.000000 4 C 2.921225 3.994280 2.699422 0.000000 5 H 2.699327 3.722442 2.092278 1.083743 0.000000 6 H 3.994138 5.062282 3.722524 1.079609 1.806781 7 C 1.341128 2.133307 2.138154 2.463000 2.762138 8 H 2.121195 2.495892 3.102339 3.395868 3.829208 9 C 2.462988 3.456474 2.761848 1.341021 2.138215 10 H 3.396009 4.291724 3.828996 2.121132 3.102410 11 C 3.133194 3.855209 2.936606 2.461329 2.431987 12 H 3.688398 4.453914 3.703347 2.529725 2.921678 13 H 3.698956 4.478189 3.192594 2.541215 2.236542 14 C 2.446665 2.859838 2.428733 3.164229 2.960655 15 H 2.538707 2.724120 2.246366 3.733976 3.224905 16 H 2.528080 2.691912 2.930074 3.722738 3.730357 6 7 8 9 10 6 H 0.000000 7 C 3.456354 0.000000 8 H 4.291393 1.091547 0.000000 9 C 2.133258 1.460983 2.170031 0.000000 10 H 2.495967 2.169999 2.407576 1.091606 0.000000 11 C 2.888814 3.210863 4.009666 2.904011 3.604657 12 H 2.710737 3.367054 3.992760 2.781728 3.165447 13 H 2.744266 3.905672 4.830178 3.412324 4.170009 14 C 3.892564 2.902302 3.595664 3.231169 4.032496 15 H 4.517736 3.419847 4.169563 3.930385 4.855619 16 H 4.492585 2.791038 3.164904 3.395423 4.023309 11 12 13 14 15 11 C 0.000000 12 H 1.082364 0.000000 13 H 1.081607 1.810544 0.000000 14 C 1.332480 2.125464 2.127784 0.000000 15 H 2.127863 3.099371 2.519842 1.081718 0.000000 16 H 2.125601 2.511338 3.099397 1.082430 1.810509 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): 4.2013967 3.3722901 2.2197589 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 141.5636935249 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000511 -0.000005 0.000057 Rot= 1.000000 0.000002 -0.000055 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.890764332122E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.60D-04 Max=2.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.94D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.30D-06 Max=4.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 27 RMS=2.62D-08 Max=2.45D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.88D-09 Max=3.68D-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 0.012219091 0.005028820 0.005284053 2 1 0.001824785 0.000490356 0.000794308 3 1 0.000313852 0.000502053 0.000003524 4 6 0.011734039 -0.004968297 0.005041015 5 1 0.000280663 -0.000495885 -0.000014616 6 1 0.001805149 -0.000488341 0.000786640 7 6 0.000967090 0.000644250 0.000128413 8 1 0.000040746 -0.000155697 -0.000160745 9 6 0.000824447 -0.000627983 0.000082644 10 1 0.000036420 0.000151188 -0.000156163 11 6 -0.013610897 0.000260253 -0.005335284 12 1 -0.000641753 -0.000030874 -0.000195469 13 1 -0.000780177 -0.000038053 -0.000339502 14 6 -0.013627383 -0.000326950 -0.005384034 15 1 -0.000762217 0.000036768 -0.000339483 16 1 -0.000623855 0.000018393 -0.000195300 ------------------------------------------------------------------- Cartesian Forces: Max 0.013627383 RMS 0.004165163 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 = 0.000000283 at pt 34 Maximum DWI gradient std dev = 0.002980618 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28335 NET REACTION COORDINATE UP TO THIS POINT = 2.09681 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513977 1.458856 0.576136 2 1 0 0.418059 2.531279 0.496733 3 1 0 -0.000497 1.045618 1.435501 4 6 0 0.511365 -1.475915 0.573621 5 1 0 -0.005495 -1.063225 1.431705 6 1 0 0.413731 -2.547995 0.492475 7 6 0 1.253291 0.722837 -0.265144 8 1 0 1.831645 1.192923 -1.063098 9 6 0 1.252697 -0.739766 -0.265636 10 1 0 1.832311 -1.209696 -1.062841 11 6 0 -1.669887 -0.649375 -0.325427 12 1 0 -1.343066 -1.239836 -1.171496 13 1 0 -2.048883 -1.244017 0.494530 14 6 0 -1.668887 0.682129 -0.325192 15 1 0 -2.048029 1.277095 0.494577 16 1 0 -1.342169 1.272541 -1.171394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079628 0.000000 3 H 1.083493 1.806562 0.000000 4 C 2.934773 4.009018 2.713478 0.000000 5 H 2.713437 3.738186 2.108852 1.083404 0.000000 6 H 4.008978 5.079278 3.738306 1.079571 1.806224 7 C 1.340172 2.132729 2.137373 2.467486 2.766560 8 H 2.119919 2.494493 3.101845 3.397747 3.832666 9 C 2.467433 3.460862 2.766217 1.340090 2.137437 10 H 3.397855 4.292700 3.832406 2.119853 3.101893 11 C 3.166499 3.892561 2.959853 2.499864 2.455399 12 H 3.712919 4.483956 3.717825 2.557359 2.932054 13 H 3.725646 4.509842 3.213057 2.571946 2.255309 14 C 2.486080 2.906934 2.452690 3.196642 2.983257 15 H 2.569740 2.766690 2.265238 3.759762 3.244573 16 H 2.556141 2.732302 2.940660 3.746289 3.744146 6 7 8 9 10 6 H 0.000000 7 C 3.460807 0.000000 8 H 4.292406 1.091882 0.000000 9 C 2.132671 1.462603 2.169427 0.000000 10 H 2.494477 2.169394 2.402620 1.091935 0.000000 11 C 2.935164 3.229794 4.024792 2.924594 3.622587 12 H 2.750712 3.378554 4.001107 2.794395 3.177379 13 H 2.786545 3.917904 4.839771 3.425282 4.182135 14 C 3.929323 2.923078 3.613744 3.249768 4.047409 15 H 4.548800 3.432650 4.181543 3.942137 4.864845 16 H 4.521962 2.803547 3.176659 3.406334 4.031205 11 12 13 14 15 11 C 0.000000 12 H 1.082262 0.000000 13 H 1.081464 1.809375 0.000000 14 C 1.331504 2.125169 2.127529 0.000000 15 H 2.127600 3.099632 2.521112 1.081551 0.000000 16 H 2.125282 2.512378 3.099647 1.082308 1.809342 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): 4.1726103 3.3150470 2.1911527 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 141.1975234210 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000492 -0.000004 0.000059 Rot= 1.000000 0.000002 -0.000058 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.866811031922E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.48D-04 Max=1.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=2.80D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.05D-06 Max=4.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.31D-08 Max=2.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.38D-09 Max=3.06D-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 0.010812143 0.004216147 0.004597560 2 1 0.001669763 0.000399623 0.000694821 3 1 0.000351384 0.000472096 0.000058803 4 6 0.010410503 -0.004174729 0.004398865 5 1 0.000322541 -0.000467020 0.000042731 6 1 0.001647975 -0.000397636 0.000686132 7 6 0.001031745 0.000454328 0.000185275 8 1 0.000049597 -0.000135065 -0.000128810 9 6 0.000913272 -0.000444996 0.000142233 10 1 0.000045831 0.000131348 -0.000125890 11 6 -0.012220835 0.000171004 -0.004729765 12 1 -0.000641809 -0.000022599 -0.000202772 13 1 -0.000782663 -0.000028517 -0.000326401 14 6 -0.012214992 -0.000215526 -0.004763655 15 1 -0.000767149 0.000028421 -0.000326143 16 1 -0.000627307 0.000013119 -0.000202984 ------------------------------------------------------------------- Cartesian Forces: Max 0.012220835 RMS 0.003699239 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 = 0.000000050 at pt 15 Maximum DWI gradient std dev = 0.002861968 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 = 0.28336 NET REACTION COORDINATE UP TO THIS POINT = 2.38017 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530857 1.465231 0.583277 2 1 0 0.449124 2.539201 0.509393 3 1 0 0.006259 1.054287 1.437170 4 6 0 0.527640 -1.482227 0.580460 5 1 0 0.000746 -1.071798 1.433091 6 1 0 0.444366 -2.555925 0.504959 7 6 0 1.255072 0.723471 -0.264825 8 1 0 1.832723 1.190484 -1.065544 9 6 0 1.254299 -0.740393 -0.265384 10 1 0 1.833312 -1.207320 -1.065234 11 6 0 -1.689124 -0.649025 -0.332805 12 1 0 -1.355320 -1.240345 -1.175430 13 1 0 -2.063914 -1.244534 0.488289 14 6 0 -1.688101 0.681720 -0.332617 15 1 0 -2.062759 1.277618 0.488346 16 1 0 -1.354149 1.272887 -1.175330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079608 0.000000 3 H 1.083149 1.806065 0.000000 4 C 2.947461 4.022822 2.727580 0.000000 5 H 2.727585 3.754142 2.126096 1.083074 0.000000 6 H 4.022848 5.095131 3.754276 1.079566 1.805786 7 C 1.339393 2.132098 2.136764 2.471592 2.771146 8 H 2.118715 2.492752 3.101306 3.399405 3.836305 9 C 2.471511 3.464726 2.770770 1.339329 2.136830 10 H 3.399486 4.293233 3.836015 2.118646 3.101337 11 C 3.199625 3.930164 2.984695 2.538173 2.480482 12 H 3.737761 4.514379 3.734289 2.585961 2.944776 13 H 3.752957 4.542297 3.235826 2.604064 2.277128 14 C 2.525178 2.954140 2.478267 3.228914 3.007450 15 H 2.602125 2.810977 2.287133 3.786211 3.266550 16 H 2.585139 2.773740 2.953583 3.770223 3.759940 6 7 8 9 10 6 H 0.000000 7 C 3.464715 0.000000 8 H 4.292970 1.092214 0.000000 9 C 2.132036 1.463864 2.168667 0.000000 10 H 2.492671 2.168633 2.397804 1.092262 0.000000 11 C 2.981593 3.249101 4.040310 2.945612 3.640838 12 H 2.791653 3.391153 4.010563 2.808602 3.190706 13 H 2.830458 3.931399 4.850514 3.439872 4.195615 14 C 3.966270 2.944250 3.632110 3.268737 4.062702 15 H 4.580611 3.447078 4.194872 3.955167 4.875233 16 H 4.551684 2.817608 3.189827 3.418376 4.040230 11 12 13 14 15 11 C 0.000000 12 H 1.082175 0.000000 13 H 1.081339 1.808338 0.000000 14 C 1.330745 2.124950 2.127340 0.000000 15 H 2.127403 3.099800 2.522152 1.081407 0.000000 16 H 2.125041 2.513232 3.099807 1.082205 1.808306 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): 4.1456665 3.2579444 2.1627623 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 140.8312010823 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000463 -0.000003 0.000056 Rot= 1.000000 0.000002 -0.000062 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.845507468185E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.51D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.94D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.62D-07 Max=1.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 21 RMS=2.21D-08 Max=1.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.82D-09 Max=2.79D-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 0.009492362 0.003483047 0.003963315 2 1 0.001488939 0.000315453 0.000595428 3 1 0.000368087 0.000426768 0.000094341 4 6 0.009161885 -0.003455603 0.003802412 5 1 0.000343686 -0.000422497 0.000080596 6 1 0.001466194 -0.000313904 0.000586365 7 6 0.001085340 0.000321342 0.000232693 8 1 0.000052855 -0.000115707 -0.000104469 9 6 0.000988116 -0.000317035 0.000192889 10 1 0.000049425 0.000112712 -0.000103013 11 6 -0.010896084 0.000112149 -0.004156105 12 1 -0.000617420 -0.000016134 -0.000198404 13 1 -0.000759644 -0.000020501 -0.000305085 14 6 -0.010872888 -0.000140319 -0.004177864 15 1 -0.000745821 0.000021256 -0.000304483 16 1 -0.000605034 0.000008974 -0.000198616 ------------------------------------------------------------------- Cartesian Forces: Max 0.010896084 RMS 0.003261294 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 = 0.000000197 at pt 15 Maximum DWI gradient std dev = 0.002894834 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 = 0.28336 NET REACTION COORDINATE UP TO THIS POINT = 2.66354 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547593 1.471153 0.590250 2 1 0 0.480177 2.546471 0.521589 3 1 0 0.014201 1.063042 1.439629 4 6 0 0.543812 -1.488101 0.587155 5 1 0 0.008199 -1.080459 1.435282 6 1 0 0.474922 -2.563197 0.516954 7 6 0 1.257196 0.723964 -0.264395 8 1 0 1.833976 1.188130 -1.067836 9 6 0 1.256255 -0.740885 -0.265023 10 1 0 1.834484 -1.205024 -1.067497 11 6 0 -1.708524 -0.648745 -0.340131 12 1 0 -1.368520 -1.240768 -1.179683 13 1 0 -2.080263 -1.244937 0.481712 14 6 0 -1.707447 0.681400 -0.339974 15 1 0 -2.078800 1.278041 0.481788 16 1 0 -1.367079 1.273169 -1.179582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079615 0.000000 3 H 1.082823 1.805683 0.000000 4 C 2.959258 4.035607 2.741447 0.000000 5 H 2.741486 3.769910 2.143514 1.082761 0.000000 6 H 4.035670 5.109673 3.770040 1.079586 1.805455 7 C 1.338748 2.131446 2.136284 2.475336 2.775759 8 H 2.117577 2.490810 3.100744 3.400843 3.839995 9 C 2.475238 3.468107 2.775372 1.338698 2.136349 10 H 3.400902 4.293373 3.839692 2.117507 3.100763 11 C 3.232590 3.967666 3.010903 2.576315 2.507111 12 H 3.762800 4.544797 3.752366 2.615321 2.959576 13 H 3.780814 4.575173 3.260544 2.637427 2.301743 14 C 2.564027 3.001079 2.505336 3.261054 3.033005 15 H 2.635716 2.856372 2.311782 3.813233 3.290477 16 H 2.614857 2.815605 2.968561 3.794402 3.777363 6 7 8 9 10 6 H 0.000000 7 C 3.468125 0.000000 8 H 4.293139 1.092539 0.000000 9 C 2.131382 1.464850 2.167803 0.000000 10 H 2.490687 2.167770 2.393154 1.092583 0.000000 11 C 3.027732 3.268878 4.056226 2.967161 3.659428 12 H 2.832962 3.404748 4.020949 2.824168 3.205167 13 H 2.875417 3.946122 4.862323 3.456014 4.210330 14 C 4.003058 2.965912 3.650785 3.288166 4.078377 15 H 4.612792 3.463043 4.209423 3.969431 4.886685 16 H 4.581366 2.833022 3.204134 3.431431 4.050187 11 12 13 14 15 11 C 0.000000 12 H 1.082101 0.000000 13 H 1.081231 1.807437 0.000000 14 C 1.330145 2.124785 2.127189 0.000000 15 H 2.127242 3.099900 2.522978 1.081285 0.000000 16 H 2.124857 2.513938 3.099901 1.082119 1.807407 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): 4.1206135 3.2010084 2.1345915 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 140.4659313993 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000425 -0.000002 0.000048 Rot= 1.000000 0.000001 -0.000065 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826727211127E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.65D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.37D-05 Max=2.43D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.73D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.15D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.59D-09 Max=2.61D-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 0.008268943 0.002827610 0.003387073 2 1 0.001296854 0.000241126 0.000500493 3 1 0.000371425 0.000372418 0.000116696 4 6 0.007997943 -0.002810085 0.003257645 5 1 0.000351179 -0.000368766 0.000105294 6 1 0.001274270 -0.000240232 0.000491595 7 6 0.001132239 0.000228452 0.000268068 8 1 0.000052679 -0.000097476 -0.000085814 9 6 0.001052733 -0.000227623 0.000231722 10 1 0.000049398 0.000095079 -0.000085546 11 6 -0.009654429 0.000072812 -0.003621763 12 1 -0.000578261 -0.000011225 -0.000186582 13 1 -0.000720527 -0.000014078 -0.000279522 14 6 -0.009619189 -0.000089237 -0.003634174 15 1 -0.000708012 0.000015406 -0.000278593 16 1 -0.000567245 0.000005820 -0.000186593 ------------------------------------------------------------------- Cartesian Forces: Max 0.009654429 RMS 0.002855654 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 = 0.000000293 at pt 68 Maximum DWI gradient std dev = 0.002996667 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28336 NET REACTION COORDINATE UP TO THIS POINT = 2.94690 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564192 1.476595 0.597059 2 1 0 0.510769 2.553021 0.533218 3 1 0 0.023305 1.071645 1.442821 4 6 0 0.559883 -1.493508 0.593708 5 1 0 0.016845 -1.088972 1.438221 6 1 0 0.504963 -2.569749 0.528361 7 6 0 1.259726 0.724347 -0.263849 8 1 0 1.835378 1.185885 -1.070033 9 6 0 1.258627 -0.741274 -0.264547 10 1 0 1.835796 -1.202832 -1.069688 11 6 0 -1.728130 -0.648518 -0.347402 12 1 0 -1.382517 -1.241121 -1.184169 13 1 0 -2.097833 -1.245237 0.474857 14 6 0 -1.726970 0.681147 -0.347265 15 1 0 -2.096051 1.278376 0.474959 16 1 0 -1.380799 1.273401 -1.184061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079641 0.000000 3 H 1.082523 1.805401 0.000000 4 C 2.970108 4.047280 2.754799 0.000000 5 H 2.754863 3.785116 2.160631 1.082471 0.000000 6 H 4.047360 5.122776 3.785232 1.079621 1.805217 7 C 1.338210 2.130798 2.135901 2.478723 2.780274 8 H 2.116512 2.488788 3.100176 3.402069 3.843615 9 C 2.478618 3.471038 2.779892 1.338171 2.135962 10 H 3.402110 4.293185 3.843315 2.116444 3.100186 11 C 3.265402 4.004749 3.038319 2.614327 2.535230 12 H 3.787931 4.574873 3.771776 2.645272 2.976289 13 H 3.809157 4.608142 3.286963 2.671932 2.329024 14 C 2.602673 3.047399 2.533843 3.293062 3.059767 15 H 2.670411 2.902349 2.339052 3.840759 3.316103 16 H 2.645121 2.857360 2.985418 3.818703 3.796127 6 7 8 9 10 6 H 0.000000 7 C 3.471071 0.000000 8 H 4.292978 1.092852 0.000000 9 C 2.130736 1.465622 2.166885 0.000000 10 H 2.488642 2.166853 2.388717 1.092892 0.000000 11 C 3.073239 3.289229 4.072569 2.989346 3.678387 12 H 2.874124 3.419284 4.032150 2.840984 3.220576 13 H 2.920915 3.962089 4.875160 3.473690 4.226210 14 C 4.039378 2.988174 3.669807 3.308159 4.094457 15 H 4.645018 3.480521 4.225126 3.984937 4.899158 16 H 4.610671 2.849671 3.219388 3.445430 4.060947 11 12 13 14 15 11 C 0.000000 12 H 1.082038 0.000000 13 H 1.081140 1.806671 0.000000 14 C 1.329666 2.124658 2.127059 0.000000 15 H 2.127102 3.099952 2.523613 1.081182 0.000000 16 H 2.124713 2.514522 3.099948 1.082047 1.806643 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): 4.0975130 3.1442323 2.1066389 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 140.1025330952 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000377 -0.000001 0.000037 Rot= 1.000000 0.000001 -0.000069 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.810306482439E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.63D-03 Max=1.59D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.24D-04 Max=1.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.32D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.69D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.02D-06 Max=6.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.54D-07 Max=9.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.10D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.37D-09 Max=2.52D-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 0.007145630 0.002246476 0.002870326 2 1 0.001104673 0.000178259 0.000413016 3 1 0.000365445 0.000313763 0.000129703 4 6 0.006923725 -0.002235762 0.002766786 5 1 0.000348848 -0.000310620 0.000120484 6 1 0.001083152 -0.000178074 0.000404668 7 6 0.001172658 0.000163402 0.000290238 8 1 0.000050641 -0.000080339 -0.000071251 9 6 0.001107287 -0.000164822 0.000257383 10 1 0.000047382 0.000078414 -0.000071890 11 6 -0.008504477 0.000046334 -0.003130299 12 1 -0.000530744 -0.000007573 -0.000170207 13 1 -0.000671467 -0.000009154 -0.000252170 14 6 -0.008461941 -0.000054614 -0.003135852 15 1 -0.000660101 0.000010834 -0.000250994 16 1 -0.000520714 0.000003477 -0.000169943 ------------------------------------------------------------------- Cartesian Forces: Max 0.008504477 RMS 0.002484265 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 = 0.000000350 at pt 68 Maximum DWI gradient std dev = 0.003107493 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28336 NET REACTION COORDINATE UP TO THIS POINT = 3.23026 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580645 1.481516 0.603703 2 1 0 0.540486 2.558805 0.544198 3 1 0 0.033574 1.079862 1.446705 4 6 0 0.575838 -1.498405 0.600116 5 1 0 0.026685 -1.097099 1.441873 6 1 0 0.534083 -2.575535 0.539105 7 6 0 1.262736 0.724644 -0.263184 8 1 0 1.836923 1.183781 -1.072179 9 6 0 1.261486 -0.741582 -0.263956 10 1 0 1.837238 -1.200777 -1.071853 11 6 0 -1.747984 -0.648330 -0.354616 12 1 0 -1.397197 -1.241418 -1.188813 13 1 0 -2.116558 -1.245446 0.467763 14 6 0 -1.746715 0.680948 -0.354486 15 1 0 -2.114443 1.278632 0.467902 16 1 0 -1.395187 1.273591 -1.188691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079678 0.000000 3 H 1.082250 1.805200 0.000000 4 C 2.979927 4.057749 2.767350 0.000000 5 H 2.767428 3.799401 2.176978 1.082206 0.000000 6 H 4.057832 5.134346 3.799497 1.079664 1.805052 7 C 1.337758 2.130177 2.135589 2.481746 2.784564 8 H 2.115529 2.486788 3.099620 3.403091 3.847055 9 C 2.481640 3.473543 2.784203 1.337727 2.135645 10 H 3.403117 4.292743 3.846771 2.115465 3.099624 11 C 3.298050 4.041123 3.066816 2.652223 2.564804 12 H 3.813049 4.604306 3.792282 2.675663 2.994792 13 H 3.837930 4.640910 3.314884 2.707490 2.358896 14 C 2.641144 3.092777 2.563758 3.324920 3.087605 15 H 2.706123 2.948442 2.368870 3.868724 3.343225 16 H 2.675784 2.898535 3.004031 3.843010 3.815987 6 7 8 9 10 6 H 0.000000 7 C 3.473584 0.000000 8 H 4.292561 1.093147 0.000000 9 C 2.130119 1.466227 2.165958 0.000000 10 H 2.486636 2.165928 2.384558 1.093183 0.000000 11 C 3.117801 3.310265 4.089387 3.012279 3.697762 12 H 2.914689 3.434739 4.044097 2.858984 3.236804 13 H 2.966501 3.979343 4.889026 3.492918 4.243220 14 C 4.074951 3.011153 3.689226 3.328823 4.110988 15 H 4.677004 3.499533 4.241950 4.001722 4.912647 16 H 4.639303 2.867483 3.235456 3.460342 4.072434 11 12 13 14 15 11 C 0.000000 12 H 1.081984 0.000000 13 H 1.081065 1.806029 0.000000 14 C 1.329279 2.124560 2.126939 0.000000 15 H 2.126973 3.099968 2.524079 1.081098 0.000000 16 H 2.124601 2.515010 3.099962 1.081987 1.806005 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): 4.0764472 3.0876034 2.0789069 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 139.7416834510 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000320 -0.000001 0.000025 Rot= 1.000000 0.000001 -0.000072 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.796058246390E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.19D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.17D-05 Max=2.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.60D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.00D-06 Max=6.28D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.50D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.05D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.18D-09 Max=2.54D-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 0.006123522 0.001736835 0.002412198 2 1 0.000921029 0.000127188 0.000335105 3 1 0.000352267 0.000254497 0.000135493 4 6 0.005941839 -0.001730646 0.002329788 5 1 0.000338733 -0.000251806 0.000128188 6 1 0.000901212 -0.000127618 0.000327552 7 6 0.001204202 0.000117543 0.000299038 8 1 0.000047993 -0.000064396 -0.000059436 9 6 0.001149770 -0.000120276 0.000269614 10 1 0.000044681 0.000062834 -0.000060715 11 6 -0.007449354 0.000028497 -0.002683006 12 1 -0.000479258 -0.000004893 -0.000151354 13 1 -0.000616716 -0.000005526 -0.000224601 14 6 -0.007403425 -0.000031384 -0.002683775 15 1 -0.000606446 0.000007393 -0.000223275 16 1 -0.000470048 0.000001756 -0.000150813 ------------------------------------------------------------------- Cartesian Forces: Max 0.007449354 RMS 0.002147717 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 = 0.000000379 at pt 45 Maximum DWI gradient std dev = 0.003187226 at pt 71 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 = 0.28336 NET REACTION COORDINATE UP TO THIS POINT = 3.51362 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596931 1.485867 0.610179 2 1 0 0.568955 2.563786 0.554480 3 1 0 0.044999 1.087458 1.451239 4 6 0 0.591650 -1.502738 0.606373 5 1 0 0.037706 -1.104607 1.446195 6 1 0 0.561924 -2.580521 0.549143 7 6 0 1.266304 0.724873 -0.262407 8 1 0 1.838632 1.181857 -1.074299 9 6 0 1.264906 -0.741825 -0.263253 10 1 0 1.838826 -1.198900 -1.074013 11 6 0 -1.768118 -0.648175 -0.361762 12 1 0 -1.412464 -1.241670 -1.193546 13 1 0 -2.136387 -1.245576 0.460467 14 6 0 -1.766718 0.680790 -0.361629 15 1 0 -2.133923 1.278822 0.460651 16 1 0 -1.410144 1.273749 -1.193399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079720 0.000000 3 H 1.082007 1.805062 0.000000 4 C 2.988611 4.066918 2.778802 0.000000 5 H 2.778886 3.812413 2.192084 1.081971 0.000000 6 H 4.066996 5.144315 3.812488 1.079711 1.804945 7 C 1.337377 2.129601 2.135331 2.484388 2.788507 8 H 2.114642 2.484900 3.099092 3.403920 3.850213 9 C 2.484288 3.475644 2.788178 1.337352 2.135378 10 H 3.403936 4.292129 3.849955 2.114583 3.099092 11 C 3.330504 4.076531 3.096254 2.689994 2.595774 12 H 3.838040 4.632830 3.813650 2.706351 3.014964 13 H 3.867068 4.673217 3.344118 2.744012 2.391278 14 C 2.679439 3.136925 2.595032 3.356593 3.116379 15 H 2.742770 2.994242 2.401164 3.897057 3.371647 16 H 2.706702 2.938726 3.024278 3.867200 3.836705 6 7 8 9 10 6 H 0.000000 7 C 3.475686 0.000000 8 H 4.291973 1.093418 0.000000 9 C 2.129548 1.466699 2.165066 0.000000 10 H 2.484752 2.165038 2.380757 1.093450 0.000000 11 C 3.161140 3.332094 4.106747 3.036068 3.717613 12 H 2.954267 3.451103 4.056763 2.878124 3.253768 13 H 3.011780 3.997939 4.903948 3.513734 4.261352 14 C 4.109529 3.034964 3.709112 3.350262 4.128035 15 H 4.708497 3.520115 4.259890 4.019837 4.927173 16 H 4.667001 2.886413 3.252256 3.476147 4.084612 11 12 13 14 15 11 C 0.000000 12 H 1.081939 0.000000 13 H 1.081004 1.805502 0.000000 14 C 1.328965 2.124484 2.126825 0.000000 15 H 2.126850 3.099959 2.524400 1.081030 0.000000 16 H 2.124513 2.515420 3.099951 1.081937 1.805481 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): 4.0575164 3.0311227 2.0514070 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 139.3840642545 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000254 0.000000 0.000012 Rot= 1.000000 0.000001 -0.000075 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.783782119310E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.59D-03 Max=1.68D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.15D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.86D-07 Max=6.25D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.46D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 19 RMS=2.00D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.27D-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 0.005202460 0.001297071 0.002010458 2 1 0.000752405 0.000087277 0.000268068 3 1 0.000333064 0.000197664 0.000135240 4 6 0.005053586 -0.001293756 0.001945184 5 1 0.000322035 -0.000195395 0.000129535 6 1 0.000734665 -0.000088143 0.000261431 7 6 0.001223208 0.000084814 0.000295200 8 1 0.000045719 -0.000049852 -0.000049277 9 6 0.001177144 -0.000088204 0.000269122 10 1 0.000042333 0.000048565 -0.000050958 11 6 -0.006489042 0.000016541 -0.002279872 12 1 -0.000426861 -0.000002938 -0.000131532 13 1 -0.000559379 -0.000002946 -0.000197861 14 6 -0.006442719 -0.000016079 -0.002277513 15 1 -0.000550193 0.000004883 -0.000196471 16 1 -0.000418424 0.000000498 -0.000130755 ------------------------------------------------------------------- Cartesian Forces: Max 0.006489042 RMS 0.001845781 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 = 0.000000390 at pt 45 Maximum DWI gradient std dev = 0.003213495 at pt 71 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 = 0.28335 NET REACTION COORDINATE UP TO THIS POINT = 3.79697 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613014 1.489593 0.616480 2 1 0 0.595870 2.567946 0.564057 3 1 0 0.057531 1.094206 1.456357 4 6 0 0.607280 -1.506452 0.612470 5 1 0 0.049857 -1.111269 1.451118 6 1 0 0.588188 -2.584689 0.558472 7 6 0 1.270504 0.725047 -0.261527 8 1 0 1.840558 1.180156 -1.076391 9 6 0 1.268959 -0.742018 -0.262450 10 1 0 1.840612 -1.197247 -1.076166 11 6 0 -1.788554 -0.648044 -0.368824 12 1 0 -1.428234 -1.241887 -1.198298 13 1 0 -2.157270 -1.245641 0.453000 14 6 0 -1.787003 0.680664 -0.368680 15 1 0 -2.154444 1.278955 0.453237 16 1 0 -1.425583 1.273880 -1.198117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079763 0.000000 3 H 1.081797 1.804970 0.000000 4 C 2.996053 4.074702 2.788869 0.000000 5 H 2.788951 3.823824 2.205494 1.081767 0.000000 6 H 4.074770 5.152644 3.823880 1.079757 1.804878 7 C 1.337056 2.129083 2.135112 2.486630 2.791987 8 H 2.113865 2.483199 3.098610 3.404569 3.852991 9 C 2.486538 3.477359 2.791697 1.337035 2.135151 10 H 3.404578 4.291432 3.852765 2.113813 3.098606 11 C 3.362714 4.110758 3.126459 2.727604 2.628027 12 H 3.862783 4.660227 3.835625 2.737187 3.036646 13 H 3.896499 4.704845 3.374456 2.781401 2.426048 14 C 2.717533 3.179608 2.627561 3.388027 3.145909 15 H 2.780259 3.039409 2.435820 3.925681 3.401159 16 H 2.737731 2.977606 3.046004 3.891144 3.858018 6 7 8 9 10 6 H 0.000000 7 C 3.477400 0.000000 8 H 4.291301 1.093659 0.000000 9 C 2.129037 1.467067 2.164251 0.000000 10 H 2.483063 2.164226 2.377403 1.093688 0.000000 11 C 3.203026 3.354807 4.124733 3.060806 3.738021 12 H 2.992543 3.468365 4.070154 2.898367 3.271431 13 H 3.056422 4.017935 4.919976 3.536178 4.280625 14 C 4.142907 3.059706 3.729550 3.372568 4.145681 15 H 4.739289 3.542312 4.278968 4.039336 4.942785 16 H 4.693552 2.906424 3.269752 3.492832 4.097483 11 12 13 14 15 11 C 0.000000 12 H 1.081900 0.000000 13 H 1.080958 1.805075 0.000000 14 C 1.328709 2.124426 2.126714 0.000000 15 H 2.126731 3.099935 2.524598 1.080978 0.000000 16 H 2.124445 2.515768 3.099926 1.081894 1.805059 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): 4.0408265 2.9748210 2.0241612 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 139.0304299407 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000181 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000077 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.773272138956E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.05D-05 Max=2.13D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.65D-06 Max=3.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.70D-07 Max=6.23D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.43D-07 Max=8.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.96D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.08D-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 0.004381527 0.000926464 0.001661898 2 1 0.000603257 0.000057199 0.000212351 3 1 0.000308725 0.000145810 0.000129723 4 6 0.004259356 -0.000924859 0.001610418 5 1 0.000299716 -0.000143936 0.000125304 6 1 0.000587729 -0.000058298 0.000206654 7 6 0.001225948 0.000061068 0.000280511 8 1 0.000044487 -0.000036975 -0.000040004 9 6 0.001186370 -0.000064703 0.000257683 10 1 0.000041060 0.000035894 -0.000041876 11 6 -0.005621755 0.000008600 -0.001920125 12 1 -0.000375663 -0.000001508 -0.000111819 13 1 -0.000501832 -0.000001166 -0.000172668 14 6 -0.005577210 -0.000006247 -0.001915900 15 1 -0.000493715 0.000003089 -0.000171284 16 1 -0.000368000 -0.000000432 -0.000110866 ------------------------------------------------------------------- Cartesian Forces: Max 0.005621755 RMS 0.001577634 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 = 0.000000387 at pt 45 Maximum DWI gradient std dev = 0.003183059 at pt 71 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 = 0.28334 NET REACTION COORDINATE UP TO THIS POINT = 4.08031 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628851 1.492648 0.622592 2 1 0 0.621012 2.571282 0.572965 3 1 0 0.071061 1.099906 1.461952 4 6 0 0.622679 -1.509500 0.618393 5 1 0 0.063022 -1.116886 1.456538 6 1 0 0.612667 -2.588035 0.567131 7 6 0 1.275403 0.725179 -0.260558 8 1 0 1.842796 1.178719 -1.078424 9 6 0 1.273709 -0.742171 -0.261559 10 1 0 1.842686 -1.195857 -1.078278 11 6 0 -1.809299 -0.647933 -0.375778 12 1 0 -1.444418 -1.242075 -1.202999 13 1 0 -2.179164 -1.245653 0.445396 14 6 0 -1.807579 0.680565 -0.375615 15 1 0 -2.175964 1.279044 0.445693 16 1 0 -1.441417 1.273989 -1.202775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079803 0.000000 3 H 1.081620 1.804907 0.000000 4 C 3.002157 4.081035 2.797297 0.000000 5 H 2.797373 3.833358 2.216813 1.081595 0.000000 6 H 4.081092 5.159327 3.833399 1.079799 1.804837 7 C 1.336785 2.128635 2.134924 2.488452 2.794904 8 H 2.113213 2.481749 3.098188 3.405054 3.855312 9 C 2.488369 3.478709 2.794655 1.336768 2.134954 10 H 3.405057 4.290737 3.855120 2.113168 3.098182 11 C 3.394614 4.143654 3.157204 2.764994 2.661369 12 H 3.887151 4.686336 3.857916 2.768010 3.059606 13 H 3.926148 4.735636 3.405663 2.819551 2.463004 14 C 2.755374 3.220662 2.661162 3.419151 3.175966 15 H 2.818493 3.083691 2.472648 3.954517 3.431522 16 H 2.768716 3.014936 3.068984 3.914711 3.879635 6 7 8 9 10 6 H 0.000000 7 C 3.478746 0.000000 8 H 4.290630 1.093864 0.000000 9 C 2.128595 1.467351 2.163550 0.000000 10 H 2.481628 2.163528 2.374576 1.093890 0.000000 11 C 3.243300 3.378476 4.143449 3.086562 3.759085 12 H 3.029286 3.486505 4.084305 2.919663 3.289794 13 H 3.100183 4.039379 4.937182 3.560282 4.301085 14 C 4.174939 3.085451 3.750645 3.395810 4.164028 15 H 4.769226 3.566159 4.299236 4.060266 4.959553 16 H 4.718799 2.927470 3.287948 3.510370 4.111079 11 12 13 14 15 11 C 0.000000 12 H 1.081868 0.000000 13 H 1.080924 1.804735 0.000000 14 C 1.328499 2.124382 2.126605 0.000000 15 H 2.126616 3.099901 2.524699 1.080939 0.000000 16 H 2.124392 2.516066 3.099892 1.081860 1.804724 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): 4.0264680 2.9187678 1.9971991 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 138.6816004634 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000105 0.000000 -0.000008 Rot= 1.000000 0.000000 -0.000077 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.764323564611E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-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=1.56D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.69D-06 Max=3.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.57D-07 Max=6.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.40D-07 Max=9.06D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.83D-09 Max=1.98D-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 0.003658934 0.000624339 0.001362427 2 1 0.000476014 0.000035276 0.000167477 3 1 0.000280240 0.000100961 0.000119752 4 6 0.003558449 -0.000623645 0.001321950 5 1 0.000272855 -0.000099442 0.000116335 6 1 0.000462647 -0.000036426 0.000162680 7 6 0.001209725 0.000043534 0.000257844 8 1 0.000044588 -0.000026022 -0.000031212 9 6 0.001175379 -0.000047191 0.000238155 10 1 0.000041191 0.000025095 -0.000033099 11 6 -0.004844673 0.000003366 -0.001602442 12 1 -0.000327041 -0.000000443 -0.000092947 13 1 -0.000445929 0.000000041 -0.000149540 14 6 -0.004803339 -0.000000116 -0.001597293 15 1 -0.000438858 0.000001814 -0.000148206 16 1 -0.000320180 -0.000001141 -0.000091882 ------------------------------------------------------------------- Cartesian Forces: Max 0.004844673 RMS 0.001341915 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 = 0.000000374 at pt 45 Maximum DWI gradient std dev = 0.003110119 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28334 NET REACTION COORDINATE UP TO THIS POINT = 4.36365 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644391 1.495008 0.628495 2 1 0 0.644274 2.573813 0.581273 3 1 0 0.085405 1.104417 1.467875 4 6 0 0.637795 -1.511854 0.624120 5 1 0 0.077013 -1.121317 1.462302 6 1 0 0.635260 -2.590579 0.575192 7 6 0 1.281048 0.725275 -0.259516 8 1 0 1.845476 1.177573 -1.080339 9 6 0 1.279200 -0.742292 -0.260595 10 1 0 1.845178 -1.194762 -1.080286 11 6 0 -1.830344 -0.647837 -0.382595 12 1 0 -1.460923 -1.242241 -1.207576 13 1 0 -2.202024 -1.245621 0.437683 14 6 0 -1.828443 0.680487 -0.382406 15 1 0 -2.198440 1.279098 0.438045 16 1 0 -1.457554 1.274080 -1.207298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079839 0.000000 3 H 1.081474 1.804861 0.000000 4 C 3.006872 4.085897 2.803914 0.000000 5 H 2.803980 3.840831 2.225757 1.081455 0.000000 6 H 4.085944 5.164403 3.840862 1.079836 1.804808 7 C 1.336557 2.128262 2.134758 2.489846 2.797188 8 H 2.112696 2.480590 3.097838 3.405391 3.857120 9 C 2.489774 3.479717 2.796980 1.336543 2.134781 10 H 3.405390 4.290118 3.856962 2.112658 3.097831 11 C 3.426135 4.175142 3.188217 2.802090 2.695522 12 H 3.911014 4.711062 3.880202 2.798645 3.083524 13 H 3.955950 4.765513 3.437486 2.858358 2.501861 14 C 2.792897 3.260014 2.695565 3.449896 3.206277 15 H 2.857373 3.126952 2.511376 3.983499 3.462482 16 H 2.799486 3.050570 3.092905 3.937767 3.901229 6 7 8 9 10 6 H 0.000000 7 C 3.479751 0.000000 8 H 4.290031 1.094030 0.000000 9 C 2.128230 1.467569 2.162991 0.000000 10 H 2.480487 2.162972 2.372335 1.094054 0.000000 11 C 3.281890 3.403138 4.163006 3.113370 3.780921 12 H 3.064353 3.505473 4.099263 2.941937 3.308891 13 H 3.142929 4.062304 4.955655 3.586064 4.322807 14 C 4.205556 3.112241 3.772517 3.420027 4.183191 15 H 4.798235 3.591678 4.320770 4.082658 4.977566 16 H 4.742650 2.949478 3.306878 3.528715 4.125452 11 12 13 14 15 11 C 0.000000 12 H 1.081842 0.000000 13 H 1.080901 1.804471 0.000000 14 C 1.328326 2.124349 2.126500 0.000000 15 H 2.126505 3.099863 2.524722 1.080913 0.000000 16 H 2.124353 2.516323 3.099854 1.081831 1.804465 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): 4.0144869 2.8630731 1.9705500 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 138.3383787644 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000027 0.000000 -0.000013 Rot= 1.000000 0.000000 -0.000074 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756739088748E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.45D-07 Max=6.19D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.94D-08 Max=1.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.69D-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 0.003031518 0.000388961 0.001107174 2 1 0.000371114 0.000019811 0.000132135 3 1 0.000248880 0.000064467 0.000106395 4 6 0.002948614 -0.000388655 0.001075371 5 1 0.000242798 -0.000063253 0.000103733 6 1 0.000359741 -0.000020880 0.000128156 7 6 0.001173711 0.000030415 0.000230886 8 1 0.000045922 -0.000017165 -0.000022848 9 6 0.001143814 -0.000033991 0.000214195 10 1 0.000042654 0.000016352 -0.000024610 11 6 -0.004154139 -0.000000095 -0.001325010 12 1 -0.000281820 0.000000386 -0.000075343 13 1 -0.000393107 0.000000872 -0.000128830 14 6 -0.004116896 0.000003609 -0.001319601 15 1 -0.000387032 0.000000885 -0.000127577 16 1 -0.000275772 -0.000001717 -0.000074225 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154139 RMS 0.001136711 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 = 0.000000354 at pt 45 Maximum DWI gradient std dev = 0.003019430 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28334 NET REACTION COORDINATE UP TO THIS POINT = 4.64698 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659588 1.496682 0.634160 2 1 0 0.665668 2.575590 0.589058 3 1 0 0.100314 1.107687 1.473941 4 6 0 0.652576 -1.513523 0.629619 5 1 0 0.091578 -1.124508 1.468222 6 1 0 0.655982 -2.592366 0.582735 7 6 0 1.287464 0.725344 -0.258412 8 1 0 1.848756 1.176727 -1.082051 9 6 0 1.285458 -0.742389 -0.259569 10 1 0 1.848251 -1.193972 -1.082100 11 6 0 -1.851668 -0.647755 -0.389239 12 1 0 -1.477632 -1.242387 -1.211945 13 1 0 -2.225820 -1.245558 0.429883 14 6 0 -1.849577 0.680425 -0.389020 15 1 0 -2.221847 1.279126 0.430315 16 1 0 -1.473882 1.274155 -1.211607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079868 0.000000 3 H 1.081359 1.804822 0.000000 4 C 3.010217 4.089336 2.808668 0.000000 5 H 2.808724 3.846198 2.232220 1.081344 0.000000 6 H 4.089373 5.167969 3.846221 1.079867 1.804784 7 C 1.336366 2.127967 2.134610 2.490825 2.798814 8 H 2.112314 2.479742 3.097566 3.405600 3.858400 9 C 2.490763 3.480415 2.798643 1.336354 2.134625 10 H 3.405596 4.289624 3.858273 2.112282 3.097558 11 C 3.457219 4.205235 3.219201 2.838814 2.730139 12 H 3.934249 4.734374 3.902147 2.828897 3.107991 13 H 3.985873 4.794498 3.469686 2.897734 2.542269 14 C 2.830032 3.297687 2.730430 3.480202 3.236543 15 H 2.896817 3.169189 2.551662 4.012595 3.493801 16 H 2.829853 3.084445 3.117367 3.960188 3.922465 6 7 8 9 10 6 H 0.000000 7 C 3.480445 0.000000 8 H 4.289556 1.094156 0.000000 9 C 2.127941 1.467735 2.162588 0.000000 10 H 2.479655 2.162572 2.370699 1.094176 0.000000 11 C 3.318818 3.428800 4.183523 3.141231 3.803658 12 H 3.097681 3.525188 4.115075 2.965078 3.328769 13 H 3.184657 4.086731 4.975498 3.613530 4.345896 14 C 4.234772 3.140080 3.795296 3.445229 4.203291 15 H 4.826343 3.618879 4.343679 4.106538 4.996930 16 H 4.765079 2.972340 3.326590 3.547786 4.140651 11 12 13 14 15 11 C 0.000000 12 H 1.081821 0.000000 13 H 1.080888 1.804271 0.000000 14 C 1.328182 2.124325 2.126399 0.000000 15 H 2.126399 3.099823 2.524687 1.080897 0.000000 16 H 2.124324 2.516545 3.099815 1.081809 1.804268 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): 4.0048547 2.8078792 1.9442328 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 138.0014126645 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000048 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000068 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750334202814E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=1.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.35D-07 Max=6.17D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=1.96D-08 Max=1.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.57D-09 Max=1.81D-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 0.002494274 0.000216456 0.000890773 2 1 0.000287245 0.000009331 0.000104455 3 1 0.000216159 0.000036861 0.000090989 4 6 0.002425589 -0.000216216 0.000865720 5 1 0.000211114 -0.000035889 0.000088881 6 1 0.000277638 -0.000010248 0.000101194 7 6 0.001119289 0.000020527 0.000203466 8 1 0.000048081 -0.000010435 -0.000015106 9 6 0.001093363 -0.000023988 0.000189595 10 1 0.000045045 0.000009703 -0.000016645 11 6 -0.003545677 -0.000002464 -0.001085468 12 1 -0.000240394 0.000001085 -0.000059173 13 1 -0.000344396 0.000001491 -0.000110772 14 6 -0.003512930 0.000005871 -0.001080251 15 1 -0.000339245 0.000000156 -0.000109608 16 1 -0.000235156 -0.000002241 -0.000058052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003545677 RMS 0.000959599 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 = 0.000000328 at pt 45 Maximum DWI gradient std dev = 0.002937323 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28334 NET REACTION COORDINATE UP TO THIS POINT = 4.93032 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674402 1.497725 0.639546 2 1 0 0.685309 2.576697 0.596375 3 1 0 0.115496 1.109774 1.479942 4 6 0 0.666980 -1.514561 0.634850 5 1 0 0.106417 -1.126517 1.474084 6 1 0 0.674950 -2.593482 0.589817 7 6 0 1.294653 0.725391 -0.257247 8 1 0 1.852809 1.176166 -1.083461 9 6 0 1.292486 -0.742467 -0.258479 10 1 0 1.852082 -1.193473 -1.083616 11 6 0 -1.873244 -0.647684 -0.395675 12 1 0 -1.494405 -1.242518 -1.216013 13 1 0 -2.250548 -1.245471 0.422005 14 6 0 -1.870956 0.680376 -0.395421 15 1 0 -2.246184 1.279137 0.422510 16 1 0 -1.490266 1.274216 -1.215608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079891 0.000000 3 H 1.081271 1.804783 0.000000 4 C 3.012299 4.091480 2.811663 0.000000 5 H 2.811708 3.849582 2.236316 1.081260 0.000000 6 H 4.091509 5.170194 3.849600 1.079890 1.804757 7 C 1.336207 2.127746 2.134476 2.491425 2.799817 8 H 2.112060 2.479192 3.097370 3.405701 3.859180 9 C 2.491372 3.480845 2.799679 1.336197 2.134485 10 H 3.405696 4.289279 3.859081 2.112034 3.097362 11 C 3.487830 4.234028 3.249874 2.875099 2.764839 12 H 3.956735 4.756292 3.923421 2.858546 3.132525 13 H 4.015940 4.822720 3.502081 2.937632 2.583855 14 C 2.866716 3.333794 2.765386 3.510032 3.266484 15 H 2.936785 3.210536 2.593141 4.041827 3.525296 16 H 2.859604 3.116547 3.141894 3.981856 3.943013 6 7 8 9 10 6 H 0.000000 7 C 3.480872 0.000000 8 H 4.289226 1.094242 0.000000 9 C 2.127725 1.467860 2.162339 0.000000 10 H 2.479121 2.162326 2.369640 1.094260 0.000000 11 C 3.354194 3.455441 4.205110 3.170118 3.827427 12 H 3.129254 3.545525 4.131761 2.988927 3.349464 13 H 3.225498 4.112680 4.996828 3.642686 4.370488 14 C 4.262685 3.168943 3.819114 3.471397 4.224444 15 H 4.853679 3.647771 4.368100 4.131926 5.017768 16 H 4.786105 2.995903 3.347122 3.567465 4.156705 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080883 1.804125 0.000000 14 C 1.328062 2.124308 2.126303 0.000000 15 H 2.126300 3.099786 2.524612 1.080890 0.000000 16 H 2.124302 2.516737 3.099778 1.081793 1.804125 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): 3.9974477 2.7533460 1.9182450 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 137.6710533554 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000117 0.000000 -0.000014 Rot= 1.000000 0.000000 -0.000059 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.744941127755E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.94D-05 Max=2.04D-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=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.96D-08 Max=1.39D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.50D-09 Max=1.73D-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 0.002040148 0.000100102 0.000707860 2 1 0.000221839 0.000002687 0.000082467 3 1 0.000183620 0.000017776 0.000074944 4 6 0.001982941 -0.000099752 0.000687995 5 1 0.000179392 -0.000016994 0.000073224 6 1 0.000213765 -0.000003415 0.000079826 7 6 0.001049855 0.000013090 0.000178689 8 1 0.000050501 -0.000005699 -0.000008261 9 6 0.001027565 -0.000016435 0.000167436 10 1 0.000047799 0.000005022 -0.000009522 11 6 -0.003013872 -0.000004243 -0.000880893 12 1 -0.000202876 0.000001760 -0.000044391 13 1 -0.000300430 0.000002045 -0.000095491 14 6 -0.002985727 0.000007359 -0.000876157 15 1 -0.000296110 -0.000000510 -0.000094426 16 1 -0.000198412 -0.000002793 -0.000043299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013872 RMS 0.000807772 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 = 0.000000297 at pt 45 Maximum DWI gradient std dev = 0.002886499 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28334 NET REACTION COORDINATE UP TO THIS POINT = 5.21366 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688803 1.498238 0.644603 2 1 0 0.703389 2.577254 0.603232 3 1 0 0.130643 1.110845 1.485668 4 6 0 0.680974 -1.515068 0.639759 5 1 0 0.121217 -1.127508 1.479674 6 1 0 0.692357 -2.594046 0.596445 7 6 0 1.302601 0.725421 -0.256008 8 1 0 1.857807 1.175848 -1.084466 9 6 0 1.300270 -0.742531 -0.257310 10 1 0 1.856851 -1.193226 -1.084720 11 6 0 -1.895041 -0.647621 -0.401863 12 1 0 -1.511066 -1.242635 -1.219666 13 1 0 -2.276249 -1.245368 0.414037 14 6 0 -1.892553 0.680337 -0.401573 15 1 0 -2.271495 1.279138 0.414616 16 1 0 -1.506532 1.274262 -1.219188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079907 0.000000 3 H 1.081206 1.804741 0.000000 4 C 3.013321 4.092547 2.813156 0.000000 5 H 2.813191 3.851278 2.238381 1.081198 0.000000 6 H 4.092569 5.171316 3.851293 1.079907 1.804724 7 C 1.336074 2.127589 2.134355 2.491708 2.800287 8 H 2.111915 2.478900 3.097242 3.405718 3.859535 9 C 2.491663 3.481059 2.800178 1.336067 2.134359 10 H 3.405712 4.289076 3.859460 2.111894 3.097235 11 C 3.517962 4.261675 3.279995 2.910892 2.799244 12 H 3.978355 4.776852 3.943717 2.887337 3.156586 13 H 4.046241 4.850410 3.534580 2.978062 2.626274 14 C 2.902903 3.368507 2.800060 3.539380 3.295856 15 H 2.977291 3.251248 2.635477 4.071283 3.556875 16 H 2.888491 3.146864 3.165958 4.002652 3.962565 6 7 8 9 10 6 H 0.000000 7 C 3.481082 0.000000 8 H 4.289036 1.094295 0.000000 9 C 2.127572 1.467954 2.162224 0.000000 10 H 2.478842 2.162213 2.369074 1.094311 0.000000 11 C 3.388188 3.483021 4.227866 3.199986 3.852359 12 H 3.159057 3.566315 4.149294 3.013277 3.370981 13 H 3.265705 4.140186 5.019782 3.673559 4.396761 14 C 4.289451 3.198786 3.844096 3.498497 4.246758 15 H 4.880475 3.678383 4.394206 4.158862 5.040221 16 H 4.805772 3.019962 3.368473 3.587589 4.173598 11 12 13 14 15 11 C 0.000000 12 H 1.081795 0.000000 13 H 1.080886 1.804023 0.000000 14 C 1.327961 2.124296 2.126214 0.000000 15 H 2.126207 3.099753 2.524511 1.080890 0.000000 16 H 2.124287 2.516901 3.099746 1.081782 1.804025 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): 3.9920479 2.6996337 1.8925590 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 137.3472872965 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000179 0.000001 -0.000012 Rot= 1.000000 0.000000 -0.000046 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.740410797916E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.84D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.95D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-09 Max=1.66D-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 0.001660373 0.000030325 0.000553639 2 1 0.000171680 -0.000001045 0.000064520 3 1 0.000152628 0.000006072 0.000059477 4 6 0.001612431 -0.000029793 0.000537727 5 1 0.000149009 -0.000005411 0.000058027 6 1 0.000164918 0.000000486 0.000062395 7 6 0.000970086 0.000007496 0.000158245 8 1 0.000052656 -0.000002671 -0.000002529 9 6 0.000951198 -0.000010723 0.000149357 10 1 0.000050360 0.000002026 -0.000003486 11 6 -0.002552603 -0.000005823 -0.000707906 12 1 -0.000169184 0.000002516 -0.000030763 13 1 -0.000261416 0.000002687 -0.000083075 14 6 -0.002528780 0.000008575 -0.000703808 15 1 -0.000257877 -0.000001239 -0.000082089 16 1 -0.000165480 -0.000003479 -0.000029730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002552603 RMS 0.000678288 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 = 0.000000264 at pt 45 Maximum DWI gradient std dev = 0.002907484 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28334 NET REACTION COORDINATE UP TO THIS POINT = 5.49700 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702771 1.498359 0.649270 2 1 0 0.720129 2.577409 0.609576 3 1 0 0.145454 1.111154 1.490921 4 6 0 0.694533 -1.515180 0.644282 5 1 0 0.135667 -1.127734 1.484787 6 1 0 0.708427 -2.594203 0.602571 7 6 0 1.311286 0.725438 -0.254667 8 1 0 1.863912 1.175711 -1.084966 9 6 0 1.308789 -0.742585 -0.256034 10 1 0 1.862730 -1.193170 -1.085307 11 6 0 -1.917029 -0.647566 -0.407765 12 1 0 -1.527386 -1.242740 -1.222761 13 1 0 -2.303020 -1.245254 0.405938 14 6 0 -1.914342 0.680307 -0.407437 15 1 0 -2.297882 1.279135 0.406590 16 1 0 -1.522461 1.274294 -1.222208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079919 0.000000 3 H 1.081160 1.804695 0.000000 4 C 3.013554 4.092816 2.813523 0.000000 5 H 2.813550 3.851710 2.238918 1.081154 0.000000 6 H 4.092832 5.171629 3.851723 1.079918 1.804685 7 C 1.335964 2.127482 2.134249 2.491758 2.800361 8 H 2.111854 2.478804 3.097170 3.405678 3.859575 9 C 2.491719 3.481115 2.800277 1.335958 2.134248 10 H 3.405671 4.288990 3.859521 2.111837 3.097162 11 C 3.547630 4.288362 3.309372 2.946153 2.832998 12 H 3.998966 4.796073 3.962736 2.914961 3.179589 13 H 4.076936 4.877874 3.567193 3.019104 2.669255 14 C 2.938558 3.402022 2.834105 3.568264 3.324464 15 H 3.018423 3.291673 2.678410 4.101127 3.588550 16 H 2.916213 3.175335 3.188985 4.022439 3.980823 6 7 8 9 10 6 H 0.000000 7 C 3.481136 0.000000 8 H 4.288960 1.094321 0.000000 9 C 2.127470 1.468025 2.162209 0.000000 10 H 2.478758 2.162200 2.368882 1.094336 0.000000 11 C 3.420993 3.511495 4.251877 3.230783 3.878573 12 H 3.187028 3.587337 4.167589 3.037862 3.393264 13 H 3.305622 4.169320 5.044521 3.706218 4.424929 14 C 4.315257 3.229559 3.870359 3.526488 4.270328 15 H 4.907041 3.710787 4.422213 4.187422 5.064459 16 H 4.824101 3.044257 3.390587 3.607946 4.191258 11 12 13 14 15 11 C 0.000000 12 H 1.081791 0.000000 13 H 1.080894 1.803960 0.000000 14 C 1.327876 2.124287 2.126132 0.000000 15 H 2.126123 3.099726 2.524394 1.080897 0.000000 16 H 2.124276 2.517039 3.099719 1.081778 1.803964 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): 3.9883726 2.6468910 1.8671282 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 137.0298079348 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000232 0.000001 -0.000013 Rot= 1.000000 0.000000 -0.000030 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.736612824012E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=2.00D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.14D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.94D-08 Max=1.33D-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 0.001345224 -0.000004443 0.000424224 2 1 0.000133492 -0.000002641 0.000049519 3 1 0.000124164 0.000000039 0.000045429 4 6 0.001304771 0.000005180 0.000411287 5 1 0.000120989 0.000000537 0.000044148 6 1 0.000127850 0.000002237 0.000047828 7 6 0.000885090 0.000003267 0.000142190 8 1 0.000054168 -0.000000966 0.000002022 9 6 0.000869375 -0.000006389 0.000135443 10 1 0.000052335 0.000000334 0.000001367 11 6 -0.002155082 -0.000007550 -0.000562844 12 1 -0.000139223 0.000003509 -0.000017909 13 1 -0.000227261 0.000003577 -0.000073610 14 6 -0.002135280 0.000009943 -0.000559454 15 1 -0.000224403 -0.000002202 -0.000072699 16 1 -0.000136209 -0.000004433 -0.000016939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155082 RMS 0.000568308 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 = 0.000000232 at pt 45 Maximum DWI gradient std dev = 0.003126588 at pt 72 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 = 0.28334 NET REACTION COORDINATE UP TO THIS POINT = 5.78034 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716285 1.498236 0.653479 2 1 0 0.735743 2.577313 0.615315 3 1 0 0.159647 1.110989 1.495519 4 6 0 0.707634 -1.515043 0.648350 5 1 0 0.149475 -1.127480 1.489231 6 1 0 0.723372 -2.594105 0.608101 7 6 0 1.320682 0.725443 -0.253190 8 1 0 1.871275 1.175687 -1.084869 9 6 0 1.318024 -0.742632 -0.254615 10 1 0 1.869885 -1.193239 -1.085273 11 6 0 -1.939180 -0.647516 -0.413339 12 1 0 -1.543078 -1.242833 -1.225114 13 1 0 -2.331032 -1.245133 0.397629 14 6 0 -1.936297 0.680284 -0.412973 15 1 0 -2.325520 1.279133 0.398354 16 1 0 -1.537768 1.274312 -1.224488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079927 0.000000 3 H 1.081127 1.804647 0.000000 4 C 3.013296 4.092586 2.813189 0.000000 5 H 2.813208 3.851354 2.238501 1.081123 0.000000 6 H 4.092598 5.171437 3.851366 1.079927 1.804643 7 C 1.335872 2.127411 2.134158 2.491662 2.800193 8 H 2.111846 2.478832 3.097136 3.405604 3.859425 9 C 2.491629 3.481073 2.800128 1.335867 2.134154 10 H 3.405597 4.288979 3.859387 2.111832 3.097129 11 C 3.576849 4.314263 3.337837 2.980840 2.865766 12 H 4.018369 4.813909 3.980151 2.941032 3.200892 13 H 4.108244 4.905465 3.600022 3.060915 2.712628 14 C 2.973643 3.434515 2.867199 3.596698 3.352138 15 H 3.060339 3.332218 2.721783 4.131578 3.620414 16 H 2.942389 3.201802 3.210347 4.041021 3.997457 6 7 8 9 10 6 H 0.000000 7 C 3.481091 0.000000 8 H 4.288958 1.094332 0.000000 9 C 2.127402 1.468078 2.162258 0.000000 10 H 2.478796 2.162250 2.368927 1.094345 0.000000 11 C 3.452785 3.540814 4.277217 3.262456 3.906185 12 H 3.213006 3.608305 4.186492 3.062348 3.416186 13 H 3.345654 4.200208 5.071248 3.740794 4.455265 14 C 4.340282 3.261209 3.898008 3.555330 4.295241 15 H 4.933731 3.745113 4.452386 4.217739 5.090697 16 H 4.841052 3.068455 3.413326 3.628260 4.209548 11 12 13 14 15 11 C 0.000000 12 H 1.081794 0.000000 13 H 1.080909 1.803933 0.000000 14 C 1.327803 2.124282 2.126058 0.000000 15 H 2.126048 3.099706 2.524272 1.080910 0.000000 16 H 2.124269 2.517151 3.099699 1.081781 1.803938 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): 3.9861309 2.5952519 1.8419041 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 136.7182409468 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000277 0.000001 -0.000016 Rot= 1.000000 0.000000 -0.000011 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.733433930031E-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=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.35D-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=4.85D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.09D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.84D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.92D-08 Max=1.30D-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 0.001084951 -0.000016230 0.000316539 2 1 0.000104351 -0.000002843 0.000036918 3 1 0.000098815 -0.000002205 0.000033188 4 6 0.001050578 0.000017166 0.000305821 5 1 0.000095946 0.000002731 0.000031998 6 1 0.000099668 0.000002571 0.000035589 7 6 0.000799550 0.000000079 0.000129448 8 1 0.000054856 -0.000000168 0.000005473 9 6 0.000786793 -0.000003117 0.000124632 10 1 0.000053517 -0.000000464 0.000005110 11 6 -0.001814480 -0.000009822 -0.000442010 12 1 -0.000112920 0.000004952 -0.000005251 13 1 -0.000197546 0.000004959 -0.000067315 14 6 -0.001798257 0.000011893 -0.000439343 15 1 -0.000195289 -0.000003630 -0.000066461 16 1 -0.000110532 -0.000005871 -0.000004336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814480 RMS 0.000475267 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 = 0.000000200 at pt 45 Maximum DWI gradient std dev = 0.003877284 at pt 72 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 = 0.28333 NET REACTION COORDINATE UP TO THIS POINT = 6.06367 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729312 1.498001 0.657155 2 1 0 0.750396 2.577101 0.620337 3 1 0 0.172958 1.110613 1.499289 4 6 0 0.720240 -1.514791 0.651887 5 1 0 0.162358 -1.127004 1.492823 6 1 0 0.737362 -2.593886 0.612929 7 6 0 1.330772 0.725439 -0.251547 8 1 0 1.880034 1.175713 -1.084092 9 6 0 1.327960 -0.742676 -0.253017 10 1 0 1.878471 -1.193373 -1.084523 11 6 0 -1.961456 -0.647472 -0.418536 12 1 0 -1.557764 -1.242917 -1.226486 13 1 0 -2.360533 -1.245009 0.388988 14 6 0 -1.958383 0.680266 -0.418134 15 1 0 -2.354661 1.279137 0.389781 16 1 0 -1.552083 1.274314 -1.225787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079934 0.000000 3 H 1.081105 1.804599 0.000000 4 C 3.012810 4.092125 2.812535 0.000000 5 H 2.812549 3.850638 2.237652 1.081103 0.000000 6 H 4.092133 5.171008 3.850649 1.079934 1.804601 7 C 1.335794 2.127363 2.134085 2.491500 2.799922 8 H 2.111864 2.478921 3.097128 3.405518 3.859197 9 C 2.491471 3.480984 2.799873 1.335790 2.134079 10 H 3.405510 4.289006 3.859172 2.111854 3.097121 11 C 3.605607 4.339501 3.365209 3.014887 2.897211 12 H 4.036267 4.830206 3.995541 2.965047 3.219767 13 H 4.140430 4.933551 3.633221 3.103717 2.756330 14 C 3.008096 3.466106 2.899021 3.624671 3.378687 15 H 3.103270 3.373314 2.765550 4.162902 3.652616 16 H 2.966525 3.225963 3.229334 4.058105 4.012042 6 7 8 9 10 6 H 0.000000 7 C 3.481001 0.000000 8 H 4.288992 1.094334 0.000000 9 C 2.127356 1.468119 2.162334 0.000000 10 H 2.478893 2.162328 2.369086 1.094345 0.000000 11 C 3.483685 3.570929 4.303953 3.294953 3.935300 12 H 3.236691 3.628852 4.205770 3.086306 3.439524 13 H 3.386232 4.233046 5.100222 3.777498 4.488101 14 C 4.364653 3.293681 3.927138 3.584980 4.321579 15 H 4.960917 3.781574 4.485047 4.250014 5.119208 16 H 4.856480 3.092129 3.436455 3.648175 4.228255 11 12 13 14 15 11 C 0.000000 12 H 1.081806 0.000000 13 H 1.080929 1.803939 0.000000 14 C 1.327741 2.124279 2.125994 0.000000 15 H 2.125984 3.099696 2.524152 1.080930 0.000000 16 H 2.124265 2.517237 3.099690 1.081793 1.803945 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): 3.9850894 2.5448441 1.8168588 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 136.4124624026 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000315 0.000001 -0.000022 Rot= 1.000000 0.000000 0.000011 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.730775691061E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=1.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.05D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.57D-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 0.000870595 -0.000015695 0.000227953 2 1 0.000081892 -0.000002325 0.000026508 3 1 0.000076832 -0.000002366 0.000022761 4 6 0.000841193 0.000016828 0.000218868 5 1 0.000074156 0.000002862 0.000021589 6 1 0.000078033 0.000002160 0.000025480 7 6 0.000717182 -0.000002221 0.000118602 8 1 0.000054690 0.000000091 0.000008034 9 6 0.000707169 -0.000000769 0.000115538 10 1 0.000053856 -0.000000729 0.000007960 11 6 -0.001524221 -0.000013195 -0.000341883 12 1 -0.000090347 0.000007193 0.000008064 13 1 -0.000171577 0.000007199 -0.000064663 14 6 -0.001511083 0.000014994 -0.000339905 15 1 -0.000169852 -0.000005889 -0.000063845 16 1 -0.000088518 -0.000008138 0.000008937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524221 RMS 0.000396934 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 = 0.000000171 at pt 45 Maximum DWI gradient std dev = 0.005988052 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28332 NET REACTION COORDINATE UP TO THIS POINT = 6.34699 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741803 1.497750 0.660226 2 1 0 0.764186 2.576870 0.624549 3 1 0 0.185124 1.110214 1.502059 4 6 0 0.732299 -1.514518 0.654815 5 1 0 0.174038 -1.126495 1.495376 6 1 0 0.750500 -2.593641 0.616963 7 6 0 1.341543 0.725427 -0.249718 8 1 0 1.890322 1.175741 -1.082559 9 6 0 1.338591 -0.742719 -0.251219 10 1 0 1.888646 -1.193526 -1.082964 11 6 0 -1.983804 -0.647431 -0.423297 12 1 0 -1.570959 -1.242990 -1.226556 13 1 0 -2.391857 -1.244882 0.379831 14 6 0 -1.980550 0.680253 -0.422860 15 1 0 -2.385642 1.279151 0.380689 16 1 0 -1.564923 1.274298 -1.225789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079941 0.000000 3 H 1.081092 1.804554 0.000000 4 C 3.012288 4.091624 2.811840 0.000000 5 H 2.811849 3.849873 2.236746 1.081091 0.000000 6 H 4.091630 5.170535 3.849882 1.079940 1.804560 7 C 1.335728 2.127328 2.134032 2.491327 2.799648 8 H 2.111891 2.479024 3.097135 3.405434 3.858972 9 C 2.491302 3.480887 2.799612 1.335725 2.134024 10 H 3.405427 4.289044 3.858958 2.111883 3.097129 11 C 3.633835 4.364120 3.391248 3.048176 2.926959 12 H 4.052218 4.844669 4.008334 2.986349 3.235351 13 H 4.173784 4.962487 3.666975 3.147804 2.800406 14 C 3.041806 3.496826 2.929219 3.652117 3.403853 15 H 3.147514 3.415401 2.809778 4.195389 3.685325 16 H 2.987970 3.247335 3.245111 4.073253 4.023994 6 7 8 9 10 6 H 0.000000 7 C 3.480902 0.000000 8 H 4.289034 1.094334 0.000000 9 C 2.127324 1.468149 2.162411 0.000000 10 H 2.479002 2.162406 2.369269 1.094344 0.000000 11 C 3.513729 3.601777 4.332140 3.328212 3.966011 12 H 3.257605 3.648499 4.225099 3.109185 3.462936 13 H 3.427797 4.268105 5.131769 3.816625 4.523837 14 C 4.388423 3.326909 3.957823 3.615385 4.349421 15 H 4.988961 3.820462 4.520582 4.284527 5.150335 16 H 4.870100 3.114726 3.459616 3.667224 4.247080 11 12 13 14 15 11 C 0.000000 12 H 1.081830 0.000000 13 H 1.080957 1.803983 0.000000 14 C 1.327689 2.124278 2.125942 0.000000 15 H 2.125931 3.099700 2.524040 1.080957 0.000000 16 H 2.124264 2.517296 3.099693 1.081818 1.803988 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): 3.9851259 2.4958042 1.7920051 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 136.1129090956 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000348 0.000001 -0.000030 Rot= 1.000000 0.000000 0.000038 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.728552264988E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=1.53D-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=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.01D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.33D-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 0.000694502 -0.000010726 0.000155876 2 1 0.000064342 -0.000001607 0.000018145 3 1 0.000058241 -0.000001682 0.000013896 4 6 0.000669176 0.000012067 0.000147945 5 1 0.000055681 0.000002153 0.000012654 6 1 0.000061194 0.000001536 0.000017375 7 6 0.000640485 -0.000003637 0.000108622 8 1 0.000053717 0.000000071 0.000010010 9 6 0.000633023 0.000000634 0.000107203 10 1 0.000053376 -0.000000711 0.000010246 11 6 -0.001278247 -0.000018545 -0.000259235 12 1 -0.000071853 0.000010804 0.000023324 13 1 -0.000148337 0.000010887 -0.000066576 14 6 -0.001267700 0.000020124 -0.000257891 15 1 -0.000147079 -0.000009569 -0.000065775 16 1 -0.000070521 -0.000011799 0.000024179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278247 RMS 0.000331402 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 = 0.000000144 at pt 45 Maximum DWI gradient std dev = 0.010592451 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28330 NET REACTION COORDINATE UP TO THIS POINT = 6.63030 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753678 1.497535 0.662615 2 1 0 0.777137 2.576670 0.627878 3 1 0 0.195883 1.109893 1.503653 4 6 0 0.743727 -1.514275 0.657056 5 1 0 0.184225 -1.126048 1.496691 6 1 0 0.762819 -2.593423 0.620139 7 6 0 1.352983 0.725407 -0.247700 8 1 0 1.902260 1.175748 -1.080201 9 6 0 1.349913 -0.742761 -0.249210 10 1 0 1.900559 -1.193677 -1.080506 11 6 0 -2.006142 -0.647394 -0.427549 12 1 0 -1.582039 -1.243054 -1.224901 13 1 0 -2.425419 -1.244753 0.369898 14 6 0 -2.002718 0.680246 -0.427081 15 1 0 -2.418882 1.279180 0.370814 16 1 0 -1.575670 1.274260 -1.224072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079949 0.000000 3 H 1.081086 1.804514 0.000000 4 C 3.011832 4.091186 2.811249 0.000000 5 H 2.811254 3.849221 2.235983 1.081087 0.000000 6 H 4.091189 5.170119 3.849229 1.079948 1.804523 7 C 1.335673 2.127301 2.133998 2.491176 2.799425 8 H 2.111917 2.479117 3.097153 3.405362 3.858793 9 C 2.491154 3.480801 2.799400 1.335670 2.133989 10 H 3.405353 4.289076 3.858787 2.111911 3.097148 11 C 3.661391 4.388069 3.415627 3.080524 2.954576 12 H 4.065602 4.856830 4.017757 3.004082 3.246605 13 H 4.208620 4.992613 3.701484 3.193522 2.844995 14 C 3.074592 3.526607 2.957393 3.678890 3.427290 15 H 3.193425 3.458916 2.854642 4.229352 3.718722 16 H 3.005878 3.265225 3.256670 4.085850 4.032526 6 7 8 9 10 6 H 0.000000 7 C 3.480815 0.000000 8 H 4.289071 1.094335 0.000000 9 C 2.127299 1.468172 2.162477 0.000000 10 H 2.479100 2.162473 2.369426 1.094345 0.000000 11 C 3.542856 3.633269 4.361812 3.362143 3.998386 12 H 3.275062 3.666622 4.244041 3.130273 3.485940 13 H 3.470792 4.305726 5.166277 3.858552 4.562934 14 C 4.411550 3.360795 3.990105 3.646467 4.378827 15 H 5.018211 3.862148 4.559431 4.321631 5.184489 16 H 4.881457 3.135530 3.482298 3.684802 4.265617 11 12 13 14 15 11 C 0.000000 12 H 1.081871 0.000000 13 H 1.080996 1.804072 0.000000 14 C 1.327644 2.124281 2.125905 0.000000 15 H 2.125893 3.099722 2.523941 1.080995 0.000000 16 H 2.124266 2.517322 3.099716 1.081859 1.804077 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): 3.9862498 2.4483017 1.7674081 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 135.8208010132 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000377 0.000001 -0.000038 Rot= 1.000000 0.000000 0.000070 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726688367885E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=1.61D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.97D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 13 RMS=1.87D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.31D-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 0.000550450 -0.000005987 0.000097537 2 1 0.000050463 -0.000001007 0.000011620 3 1 0.000042953 -0.000000832 0.000006185 4 6 0.000528467 0.000007597 0.000090343 5 1 0.000040466 0.000001272 0.000004755 6 1 0.000047939 0.000001013 0.000011075 7 6 0.000570807 -0.000004036 0.000099240 8 1 0.000051997 -0.000000103 0.000011766 9 6 0.000565727 0.000000912 0.000099426 10 1 0.000052107 -0.000000519 0.000012386 11 6 -0.001071170 -0.000027281 -0.000191200 12 1 -0.000058273 0.000016718 0.000042490 13 1 -0.000126327 0.000016971 -0.000074677 14 6 -0.001062723 0.000028687 -0.000190420 15 1 -0.000125495 -0.000015624 -0.000073870 16 1 -0.000057388 -0.000017780 0.000043343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071170 RMS 0.000277092 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 = 0.000000142 at pt 39 Maximum DWI gradient std dev = 0.019603071 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28328 NET REACTION COORDINATE UP TO THIS POINT = 6.91357 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764827 1.497372 0.664243 2 1 0 0.789201 2.576520 0.630275 3 1 0 0.204966 1.109678 1.503885 4 6 0 0.754410 -1.514078 0.658528 5 1 0 0.192616 -1.125691 1.496561 6 1 0 0.774285 -2.593248 0.622414 7 6 0 1.365066 0.725381 -0.245505 8 1 0 1.915937 1.175723 -1.076957 9 6 0 1.361912 -0.742804 -0.246996 10 1 0 1.914346 -1.193818 -1.077058 11 6 0 -2.028343 -0.647359 -0.431203 12 1 0 -1.590242 -1.243108 -1.220973 13 1 0 -2.461692 -1.244622 0.358834 14 6 0 -2.024762 0.680242 -0.430708 15 1 0 -2.454857 1.279228 0.359800 16 1 0 -1.583564 1.274194 -1.220091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079957 0.000000 3 H 1.081087 1.804480 0.000000 4 C 3.011473 4.090843 2.810803 0.000000 5 H 2.810807 3.848730 2.235415 1.081090 0.000000 6 H 4.090844 5.169795 3.848737 1.079957 1.804493 7 C 1.335626 2.127282 2.133983 2.491054 2.799267 8 H 2.111940 2.479195 3.097181 3.405302 3.858670 9 C 2.491035 3.480735 2.799250 1.335625 2.133974 10 H 3.405294 4.289101 3.858671 2.111936 3.097177 11 C 3.688044 4.411199 3.437937 3.111660 2.979552 12 H 4.075612 4.866047 4.022837 3.017174 3.252285 13 H 4.245260 5.024252 3.736968 3.241256 2.890315 14 C 3.106191 3.555269 2.983077 3.704763 3.448554 15 H 3.241395 3.504288 2.900403 4.265114 3.752996 16 H 3.019182 3.278706 3.262812 4.095094 4.036639 6 7 8 9 10 6 H 0.000000 7 C 3.480747 0.000000 8 H 4.289100 1.094340 0.000000 9 C 2.127280 1.468189 2.162528 0.000000 10 H 2.479183 2.162525 2.369542 1.094349 0.000000 11 C 3.570899 3.665259 4.392946 3.396597 4.032436 12 H 3.288152 3.682435 4.262015 3.148674 3.507888 13 H 3.515653 4.346288 5.204153 3.903691 4.605874 14 C 4.433900 3.395184 4.023960 3.678094 4.409812 15 H 5.049000 3.907040 4.602047 4.361714 5.222113 16 H 4.889927 3.153638 3.503811 3.700139 4.283330 11 12 13 14 15 11 C 0.000000 12 H 1.081936 0.000000 13 H 1.081052 1.804222 0.000000 14 C 1.327606 2.124288 2.125885 0.000000 15 H 2.125874 3.099772 2.523860 1.081051 0.000000 16 H 2.124274 2.517311 3.099766 1.081924 1.804226 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): 3.9885852 2.4025676 1.7431920 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 135.5382690199 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000403 0.000001 -0.000045 Rot= 1.000000 0.000001 0.000108 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.725117420098E-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=1.53D-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=1.68D-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=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433533 -0.000003534 0.000050082 2 1 0.000039416 -0.000000649 0.000006612 3 1 0.000030838 -0.000000050 -0.000000825 4 6 0.000414291 0.000005521 0.000043238 5 1 0.000028425 0.000000425 -0.000002644 6 1 0.000037430 0.000000735 0.000006276 7 6 0.000508646 -0.000003222 0.000090842 8 1 0.000049560 -0.000000413 0.000013697 9 6 0.000505781 -0.000000196 0.000092693 10 1 0.000050057 -0.000000142 0.000014853 11 6 -0.000898294 -0.000041556 -0.000135306 12 1 -0.000051223 0.000026371 0.000068402 13 1 -0.000103328 0.000026904 -0.000091499 14 6 -0.000891510 0.000042831 -0.000135020 15 1 -0.000102884 -0.000025523 -0.000090676 16 1 -0.000050737 -0.000027500 0.000069276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898294 RMS 0.000232861 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 = 0.000000142 at pt 47 Maximum DWI gradient std dev = 0.036679659 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28324 NET REACTION COORDINATE UP TO THIS POINT = 7.19681 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775113 1.497255 0.665030 2 1 0 0.800275 2.576414 0.631694 3 1 0 0.212114 1.109557 1.502582 4 6 0 0.764208 -1.513922 0.659144 5 1 0 0.198906 -1.125409 1.494773 6 1 0 0.784815 -2.593111 0.623756 7 6 0 1.377730 0.725347 -0.243160 8 1 0 1.931379 1.175668 -1.072788 9 6 0 1.374542 -0.742850 -0.244593 10 1 0 1.930087 -1.193953 -1.072539 11 6 0 -2.050220 -0.647326 -0.434159 12 1 0 -1.594699 -1.243151 -1.214092 13 1 0 -2.501136 -1.244488 0.346174 14 6 0 -2.046496 0.680242 -0.433642 15 1 0 -2.494029 1.279301 0.347182 16 1 0 -1.587741 1.274096 -1.213166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079967 0.000000 3 H 1.081097 1.804453 0.000000 4 C 3.011203 4.090587 2.810487 0.000000 5 H 2.810490 3.848382 2.235019 1.081103 0.000000 6 H 4.090586 5.169555 3.848386 1.079966 1.804469 7 C 1.335589 2.127269 2.133986 2.490961 2.799167 8 H 2.111961 2.479263 3.097221 3.405257 3.858599 9 C 2.490944 3.480687 2.799155 1.335589 2.133978 10 H 3.405248 4.289120 3.858605 2.111961 3.097220 11 C 3.713482 4.433268 3.457710 3.141226 3.001318 12 H 4.081291 4.871540 4.022453 3.024363 3.250974 13 H 4.283997 5.057680 3.773663 3.291354 2.936612 14 C 3.136250 3.582529 3.005760 3.729422 3.467130 15 H 3.291781 3.551886 2.947367 4.302967 3.788337 16 H 3.026632 3.286665 3.262183 4.100031 4.035179 6 7 8 9 10 6 H 0.000000 7 C 3.480698 0.000000 8 H 4.289122 1.094348 0.000000 9 C 2.127269 1.468202 2.162565 0.000000 10 H 2.479255 2.162563 2.369621 1.094358 0.000000 11 C 3.597595 3.697506 4.425413 3.431334 4.068067 12 H 3.295780 3.695000 4.278303 3.163324 3.527971 13 H 3.562768 4.390121 5.245741 3.952407 4.653068 14 C 4.455250 3.429816 4.059241 3.710044 4.442297 15 H 5.081623 3.955488 4.648794 4.405126 5.263592 16 H 4.894752 3.167973 3.523294 3.712321 4.299553 11 12 13 14 15 11 C 0.000000 12 H 1.082036 0.000000 13 H 1.081132 1.804456 0.000000 14 C 1.327574 2.124303 2.125887 0.000000 15 H 2.125877 3.099861 2.523799 1.081131 0.000000 16 H 2.124288 2.517257 3.099854 1.082024 1.804459 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): 3.9923282 2.3589217 1.7195436 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 135.2683989633 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000426 0.000001 -0.000049 Rot= 1.000000 0.000001 0.000152 0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723779838212E-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=1.31D-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=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.57D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-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 0.000339940 -0.000003897 0.000010876 2 1 0.000030638 -0.000000539 0.000002776 3 1 0.000021736 0.000000670 -0.000007561 4 6 0.000322878 0.000006472 0.000003964 5 1 0.000019472 -0.000000448 -0.000010092 6 1 0.000029125 0.000000726 0.000002662 7 6 0.000453935 -0.000000982 0.000084077 8 1 0.000046422 -0.000000891 0.000016160 9 6 0.000453181 -0.000003015 0.000087813 10 1 0.000047185 0.000000499 0.000018124 11 6 -0.000755649 -0.000064313 -0.000089492 12 1 -0.000053354 0.000041738 0.000104671 13 1 -0.000076128 0.000042657 -0.000120400 14 6 -0.000750065 0.000065498 -0.000089593 15 1 -0.000076060 -0.000041265 -0.000119560 16 1 -0.000053254 -0.000042910 0.000105574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755649 RMS 0.000198291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000136 at pt 47 Maximum DWI gradient std dev = 0.067269234 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28318 NET REACTION COORDINATE UP TO THIS POINT = 7.47999 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784385 1.497176 0.664911 2 1 0 0.810227 2.576346 0.632101 3 1 0 0.217126 1.109508 1.499622 4 6 0 0.772965 -1.513797 0.658833 5 1 0 0.202834 -1.125180 1.491156 6 1 0 0.794304 -2.593005 0.624145 7 6 0 1.390849 0.725308 -0.240706 8 1 0 1.948488 1.175587 -1.067696 9 6 0 1.387699 -0.742900 -0.242025 10 1 0 1.947763 -1.194085 -1.066893 11 6 0 -2.071517 -0.647294 -0.436320 12 1 0 -1.594577 -1.243181 -1.203500 13 1 0 -2.544044 -1.244350 0.331362 14 6 0 -2.067665 0.680247 -0.435785 15 1 0 -2.536694 1.279402 0.332403 16 1 0 -1.587368 1.273960 -1.202539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079977 0.000000 3 H 1.081117 1.804432 0.000000 4 C 3.011001 4.090399 2.810269 0.000000 5 H 2.810273 3.848142 2.234749 1.081126 0.000000 6 H 4.090396 5.169381 3.848142 1.079976 1.804454 7 C 1.335561 2.127265 2.134006 2.490892 2.799113 8 H 2.111985 2.479329 3.097274 3.405223 3.858570 9 C 2.490875 3.480655 2.799105 1.335562 2.134001 10 H 3.405214 4.289139 3.858581 2.111989 3.097279 11 C 3.737330 4.453967 3.474494 3.168795 3.019305 12 H 4.081664 4.872505 4.015505 3.024363 3.241262 13 H 4.325004 5.093063 3.811763 3.344008 2.984068 14 C 3.164347 3.608024 3.024952 3.752491 3.482503 15 H 3.344780 3.601911 2.995795 4.343081 3.824883 16 H 3.026947 3.287944 3.253447 4.099691 4.026994 6 7 8 9 10 6 H 0.000000 7 C 3.480665 0.000000 8 H 4.289143 1.094360 0.000000 9 C 2.127265 1.468211 2.162593 0.000000 10 H 2.479325 2.162592 2.369672 1.094371 0.000000 11 C 3.622610 3.729648 4.458920 3.465986 4.105023 12 H 3.296826 3.703335 4.292108 3.173119 3.545314 13 H 3.612363 4.437364 5.291153 4.004850 4.704676 14 C 4.475320 3.464304 4.095626 3.741981 4.476056 15 H 5.116267 4.007626 4.699777 4.452025 5.309098 16 H 4.895156 3.177407 3.539793 3.720393 4.313560 11 12 13 14 15 11 C 0.000000 12 H 1.082182 0.000000 13 H 1.081246 1.804796 0.000000 14 C 1.327546 2.124328 2.125917 0.000000 15 H 2.125907 3.100001 2.523762 1.081244 0.000000 16 H 2.124314 2.517151 3.099994 1.082170 1.804798 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): 3.9976881 2.3177694 1.6967067 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 135.0150858907 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000444 0.000001 -0.000051 Rot= 1.000000 0.000001 0.000200 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722621762820E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.29D-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=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.12D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.25D-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 0.000266586 -0.000006904 -0.000022152 2 1 0.000023724 -0.000000652 -0.000000190 3 1 0.000015448 0.000001408 -0.000014271 4 6 0.000251221 0.000010372 -0.000029597 5 1 0.000013494 -0.000001445 -0.000017980 6 1 0.000022610 0.000000953 -0.000000055 7 6 0.000406380 0.000002738 0.000079477 8 1 0.000042627 -0.000001555 0.000019331 9 6 0.000407684 -0.000007719 0.000085452 10 1 0.000043455 0.000001480 0.000022554 11 6 -0.000639783 -0.000098567 -0.000052112 12 1 -0.000068207 0.000064855 0.000154536 13 1 -0.000040727 0.000066250 -0.000164409 14 6 -0.000635009 0.000099697 -0.000052496 15 1 -0.000041032 -0.000064904 -0.000163557 16 1 -0.000068473 -0.000066005 0.000155470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639783 RMS 0.000174208 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 = 0.000000171 at pt 63 Maximum DWI gradient std dev = 0.116079032 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28313 NET REACTION COORDINATE UP TO THIS POINT = 7.76313 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792523 1.497126 0.663864 2 1 0 0.818939 2.576305 0.631490 3 1 0 0.219935 1.109510 1.494991 4 6 0 0.780555 -1.513694 0.657565 5 1 0 0.204262 -1.124986 1.485634 6 1 0 0.802664 -2.592920 0.623594 7 6 0 1.404229 0.725263 -0.238194 8 1 0 1.966996 1.175485 -1.061753 9 6 0 1.401212 -0.742952 -0.239327 10 1 0 1.967196 -1.194218 -1.060123 11 6 0 -2.091942 -0.647263 -0.437623 12 1 0 -1.589341 -1.243196 -1.188489 13 1 0 -2.590346 -1.244207 0.313822 14 6 0 -2.087976 0.680254 -0.437074 15 1 0 -2.582777 1.279532 0.314891 16 1 0 -1.581906 1.273781 -1.187497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079988 0.000000 3 H 1.081145 1.804419 0.000000 4 C 3.010850 4.090263 2.810121 0.000000 5 H 2.810129 3.847979 2.234571 1.081160 0.000000 6 H 4.090257 5.169257 3.847974 1.079987 1.804448 7 C 1.335539 2.127269 2.134041 2.490840 2.799094 8 H 2.112012 2.479396 3.097340 3.405199 3.858572 9 C 2.490824 3.480637 2.799088 1.335543 2.134041 10 H 3.405190 4.289160 3.858587 2.112021 3.097355 11 C 3.759230 4.472988 3.487983 3.193959 3.033098 12 H 4.076008 4.868339 4.001221 3.016204 3.222098 13 H 4.368207 5.130346 3.851341 3.399081 3.032687 14 C 3.190081 3.631390 3.040328 3.773607 3.494288 15 H 3.400261 3.654248 3.045774 4.385378 3.862632 16 H 3.019161 3.281667 3.235639 4.093347 4.011248 6 7 8 9 10 6 H 0.000000 7 C 3.480647 0.000000 8 H 4.289166 1.094374 0.000000 9 C 2.127269 1.468219 2.162614 0.000000 10 H 2.479396 2.162616 2.369704 1.094388 0.000000 11 C 3.645615 3.761225 4.492986 3.500086 4.142857 12 H 3.290454 3.706663 4.302745 3.177193 3.559189 13 H 3.664356 4.487779 5.340083 4.060759 4.760400 14 C 4.493828 3.498153 4.132587 3.773467 4.510682 15 H 5.152902 4.063168 4.754620 4.502196 5.358391 16 H 4.890563 3.181045 3.552489 3.723605 4.324739 11 12 13 14 15 11 C 0.000000 12 H 1.082379 0.000000 13 H 1.081396 1.805256 0.000000 14 C 1.327523 2.124364 2.125976 0.000000 15 H 2.125967 3.100197 2.523750 1.081394 0.000000 16 H 2.124349 2.516989 3.100190 1.082366 1.805256 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): 4.0048168 2.2795304 1.6749488 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 134.7824125078 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000453 0.000002 -0.000049 Rot= 1.000000 0.000002 0.000251 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721594800052E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.83D-07 Max=6.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.45D-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 0.000210798 -0.000011901 -0.000050159 2 1 0.000018373 -0.000000909 -0.000002522 3 1 0.000011605 0.000002152 -0.000020800 4 6 0.000196677 0.000016677 -0.000058639 5 1 0.000010223 -0.000002634 -0.000026334 6 1 0.000017593 0.000001369 -0.000002071 7 6 0.000365602 0.000007620 0.000077006 8 1 0.000038349 -0.000002346 0.000023039 9 6 0.000368953 -0.000014130 0.000085763 10 1 0.000038967 0.000002811 0.000028135 11 6 -0.000547631 -0.000145441 -0.000021971 12 1 -0.000098834 0.000096490 0.000218086 13 1 0.000006363 0.000098419 -0.000223481 14 6 -0.000543246 0.000146559 -0.000022485 15 1 0.000005675 -0.000097208 -0.000222627 16 1 -0.000099470 -0.000097528 0.000219061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547631 RMS 0.000162697 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 = 0.000000309 at pt 17 Maximum DWI gradient std dev = 0.193290822 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28311 NET REACTION COORDINATE UP TO THIS POINT = 8.04623 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799492 1.497097 0.661942 2 1 0 0.826366 2.576287 0.629913 3 1 0 0.220702 1.109553 1.488842 4 6 0 0.786936 -1.513610 0.655383 5 1 0 0.203270 -1.124817 1.478288 6 1 0 0.809886 -2.592854 0.622181 7 6 0 1.417628 0.725214 -0.235682 8 1 0 1.986459 1.175366 -1.055122 9 6 0 1.414869 -0.743009 -0.236533 10 1 0 1.988040 -1.194354 -1.052309 11 6 0 -2.111250 -0.647232 -0.438077 12 1 0 -1.579068 -1.243192 -1.168609 13 1 0 -2.639456 -1.244061 0.293082 14 6 0 -2.107180 0.680266 -0.437512 15 1 0 -2.631688 1.279689 0.294184 16 1 0 -1.571426 1.273561 -1.167581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080000 0.000000 3 H 1.081181 1.804411 0.000000 4 C 3.010740 4.090166 2.810028 0.000000 5 H 2.810041 3.847877 2.234462 1.081203 0.000000 6 H 4.090157 5.169173 3.847864 1.079999 1.804449 7 C 1.335524 2.127280 2.134088 2.490802 2.799102 8 H 2.112040 2.479464 3.097416 3.405184 3.858597 9 C 2.490787 3.480631 2.799096 1.335529 2.134095 10 H 3.405174 4.289183 3.858616 2.112057 3.097444 11 C 3.778969 4.490130 3.498187 3.216481 3.042622 12 H 4.064191 4.858932 3.979526 2.999675 3.193243 13 H 4.413203 5.169182 3.892280 3.456021 3.082210 14 C 3.213216 3.652395 3.051912 3.792548 3.502398 15 H 3.457673 3.708371 3.097141 4.429443 3.901376 16 H 3.003061 3.267643 3.208615 4.080856 3.987779 6 7 8 9 10 6 H 0.000000 7 C 3.480639 0.000000 8 H 4.289190 1.094390 0.000000 9 C 2.127280 1.468226 2.162630 0.000000 10 H 2.479469 2.162635 2.369722 1.094407 0.000000 11 C 3.666419 3.791774 4.527011 3.533172 4.181005 12 H 3.276525 3.704749 4.309906 3.175312 3.569338 13 H 3.718267 4.540656 5.391695 4.119356 4.819363 14 C 4.510603 3.530868 4.169467 3.804068 4.545658 15 H 5.191204 4.121305 4.812358 4.554952 5.410713 16 H 4.880887 3.178610 3.561016 3.721741 4.332861 11 12 13 14 15 11 C 0.000000 12 H 1.082618 0.000000 13 H 1.081573 1.805813 0.000000 14 C 1.327504 2.124405 2.126057 0.000000 15 H 2.126049 3.100435 2.523762 1.081571 0.000000 16 H 2.124389 2.516765 3.100426 1.082604 1.805810 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): 4.0137374 2.2444780 1.6544816 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 134.5733720748 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000455 0.000002 -0.000047 Rot= 1.000000 0.000002 0.000298 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720657244690E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.83D-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=8.80D-07 Max=6.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.40D-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 0.000169974 -0.000017686 -0.000073177 2 1 0.000014333 -0.000001224 -0.000004371 3 1 0.000009610 0.000002807 -0.000026515 4 6 0.000156685 0.000024233 -0.000083219 5 1 0.000009126 -0.000003936 -0.000034610 6 1 0.000013828 0.000001880 -0.000003517 7 6 0.000331165 0.000012796 0.000075908 8 1 0.000033961 -0.000003105 0.000026637 9 6 0.000336656 -0.000021449 0.000088128 10 1 0.000034041 0.000004377 0.000034345 11 6 -0.000476193 -0.000201557 0.000001709 12 1 -0.000145186 0.000134352 0.000289066 13 1 0.000065534 0.000136885 -0.000291335 14 6 -0.000471775 0.000202718 0.000001247 15 1 0.000064449 -0.000135872 -0.000290451 16 1 -0.000146210 -0.000135219 0.000290155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476193 RMS 0.000164762 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 = 0.000000516 at pt 19 Maximum DWI gradient std dev = 0.289165001 at pt 180 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28313 NET REACTION COORDINATE UP TO THIS POINT = 8.32936 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805397 1.497085 0.659285 2 1 0 0.832594 2.576288 0.627497 3 1 0 0.219844 1.109627 1.481503 4 6 0 0.792206 -1.513541 0.652416 5 1 0 0.200191 -1.124672 1.469365 6 1 0 0.816088 -2.592803 0.620057 7 6 0 1.430824 0.725161 -0.233220 8 1 0 2.006340 1.175235 -1.048044 9 6 0 1.428475 -0.743069 -0.233671 10 1 0 2.009862 -1.194491 -1.043597 11 6 0 -2.129355 -0.647199 -0.437787 12 1 0 -1.564625 -1.243165 -1.143850 13 1 0 -2.690335 -1.243915 0.268908 14 6 0 -2.125183 0.680280 -0.437192 15 1 0 -2.682371 1.279867 0.270070 16 1 0 -1.556775 1.273305 -1.142758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080013 0.000000 3 H 1.081221 1.804406 0.000000 4 C 3.010663 4.090104 2.809980 0.000000 5 H 2.810003 3.847828 2.234418 1.081252 0.000000 6 H 4.090091 5.169123 3.847802 1.080012 1.804456 7 C 1.335511 2.127295 2.134141 2.490776 2.799131 8 H 2.112066 2.479530 3.097495 3.405172 3.858638 9 C 2.490761 3.480635 2.799123 1.335520 2.134158 10 H 3.405162 4.289207 3.858660 2.112094 3.097542 11 C 3.796616 4.505423 3.505545 3.236450 3.048277 12 H 4.046885 4.844848 3.951258 2.975622 3.155552 13 H 4.459330 5.208989 3.934297 3.513954 3.132165 14 C 3.233842 3.671083 3.060209 3.809364 3.507161 15 H 3.516134 3.763434 3.149508 4.474595 3.940721 16 H 2.979479 3.246637 3.173312 4.062865 3.957323 6 7 8 9 10 6 H 0.000000 7 C 3.480641 0.000000 8 H 4.289215 1.094406 0.000000 9 C 2.127295 1.468232 2.162643 0.000000 10 H 2.479540 2.162652 2.369733 1.094429 0.000000 11 C 3.685111 3.821006 4.560444 3.564970 4.218964 12 H 3.255870 3.698144 4.313888 3.168149 3.576224 13 H 3.773302 4.594926 5.444760 4.179477 4.880263 14 C 4.525696 3.562134 4.205663 3.833514 4.580513 15 H 5.230610 4.180833 4.871589 4.609239 5.464908 16 H 4.866702 3.170720 3.565722 3.715363 4.338289 11 12 13 14 15 11 C 0.000000 12 H 1.082876 0.000000 13 H 1.081752 1.806408 0.000000 14 C 1.327486 2.124437 2.126148 0.000000 15 H 2.126140 3.100680 2.523795 1.081749 0.000000 16 H 2.124421 2.516482 3.100670 1.082861 1.806403 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): 4.0243025 2.2125592 1.6353616 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 134.3883701930 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000449 0.000002 -0.000043 Rot= 1.000000 0.000003 0.000335 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719776549758E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=1.85D-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=8.77D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.36D-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 0.000141560 -0.000022765 -0.000090383 2 1 0.000011402 -0.000001489 -0.000005813 3 1 0.000008741 0.000003218 -0.000030506 4 6 0.000128732 0.000031513 -0.000102472 5 1 0.000009472 -0.000005195 -0.000041870 6 1 0.000011128 0.000002381 -0.000004454 7 6 0.000302442 0.000017098 0.000074919 8 1 0.000029933 -0.000003622 0.000029219 9 6 0.000310288 -0.000028479 0.000091380 10 1 0.000029169 0.000005966 0.000040277 11 6 -0.000422489 -0.000258536 0.000019329 12 1 -0.000202092 0.000172711 0.000355045 13 1 0.000132174 0.000176041 -0.000355645 14 6 -0.000417542 0.000259807 0.000019126 15 1 0.000130647 -0.000175160 -0.000354598 16 1 -0.000203563 -0.000173489 0.000356445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422489 RMS 0.000176703 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 = 0.000000738 at pt 21 Maximum DWI gradient std dev = 0.391237090 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805330 1.497083 0.659319 2 1 0 0.832505 2.576287 0.627521 3 1 0 0.220065 1.109623 1.481702 4 6 0 0.792155 -1.513539 0.652455 5 1 0 0.200473 -1.124672 1.469584 6 1 0 0.815997 -2.592802 0.620080 7 6 0 1.430488 0.725162 -0.233336 8 1 0 2.005745 1.175239 -1.048302 9 6 0 1.428127 -0.743069 -0.233791 10 1 0 2.009212 -1.194491 -1.043873 11 6 0 -2.128978 -0.647201 -0.437714 12 1 0 -1.563137 -1.243151 -1.141744 13 1 0 -2.691071 -1.243901 0.266936 14 6 0 -2.124807 0.680280 -0.437119 15 1 0 -2.683108 1.279865 0.268100 16 1 0 -1.555285 1.273276 -1.140647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080014 0.000000 3 H 1.081191 1.804386 0.000000 4 C 3.010659 4.090101 2.809968 0.000000 5 H 2.809979 3.847809 2.234415 1.081205 0.000000 6 H 4.090088 5.169121 3.847789 1.080012 1.804420 7 C 1.335484 2.127280 2.134078 2.490759 2.799064 8 H 2.112001 2.479478 3.097398 3.405129 3.858542 9 C 2.490744 3.480625 2.799071 1.335484 2.134067 10 H 3.405109 4.289168 3.858564 2.112001 3.097398 11 C 3.796262 4.505106 3.505509 3.236052 3.048296 12 H 4.045041 4.843295 3.949408 2.973157 3.153315 13 H 4.460020 5.209553 3.935663 3.514853 3.133944 14 C 3.233427 3.670693 3.060169 3.809027 3.507178 15 H 3.517021 3.764230 3.151226 4.475298 3.942132 16 H 2.976991 3.244348 3.171020 4.061038 3.955522 6 7 8 9 10 6 H 0.000000 7 C 3.480633 0.000000 8 H 4.289188 1.094376 0.000000 9 C 2.127278 1.468233 2.162632 0.000000 10 H 2.479471 2.162628 2.369737 1.094383 0.000000 11 C 3.684721 3.820334 4.559610 3.564235 4.218006 12 H 3.253592 3.696113 4.312106 3.165773 3.574020 13 H 3.774092 4.595077 5.444462 4.179635 4.879889 14 C 4.525380 3.561413 4.204758 3.832833 4.579632 15 H 5.231173 4.181005 4.871263 4.609383 5.464574 16 H 4.865152 3.168356 3.563576 3.713325 4.336459 11 12 13 14 15 11 C 0.000000 12 H 1.082124 0.000000 13 H 1.080986 1.804610 0.000000 14 C 1.327488 2.124043 2.125752 0.000000 15 H 2.125750 3.099614 2.523779 1.080988 0.000000 16 H 2.124022 2.516440 3.099594 1.082105 1.804604 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): 4.0245421 2.2133262 1.6357435 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 134.3996007642 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719761893709E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-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 0.000133026 -0.000000104 -0.000071437 2 1 0.000011659 0.000000018 -0.000005645 3 1 -0.000002690 0.000000197 -0.000015749 4 6 0.000117080 0.000001513 -0.000079583 5 1 -0.000007666 0.000000249 -0.000019413 6 1 0.000011797 0.000000089 -0.000004899 7 6 0.000314712 -0.000001279 0.000057862 8 1 0.000040213 -0.000000289 0.000014529 9 6 0.000326558 -0.000001545 0.000069244 10 1 0.000044733 -0.000000266 0.000018379 11 6 -0.000424622 0.000000281 0.000015194 12 1 0.000033556 0.000000521 0.000058317 13 1 -0.000105373 0.000000735 -0.000055861 14 6 -0.000422030 0.000000931 0.000016238 15 1 -0.000104958 -0.000000049 -0.000055689 16 1 0.000034004 -0.000001003 0.000058514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424622 RMS 0.000117102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000120 Magnitude of corrector gradient = 0.0008124209 Magnitude of analytic gradient = 0.0008113083 Magnitude of difference = 0.0000046002 Angle between gradients (degrees)= 0.3150 Pt 31 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000850 at pt 63 Maximum DWI gradient std dev = 0.671442799 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28319 NET REACTION COORDINATE UP TO THIS POINT = 8.61255 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810508 1.497089 0.656099 2 1 0 0.837863 2.576305 0.624418 3 1 0 0.218015 1.109731 1.473431 4 6 0 0.796621 -1.513486 0.648861 5 1 0 0.195591 -1.124552 1.459239 6 1 0 0.821540 -2.592767 0.617431 7 6 0 1.443687 0.725105 -0.230856 8 1 0 2.026124 1.175093 -1.040815 9 6 0 1.441930 -0.743134 -0.230757 10 1 0 2.032254 -1.194631 -1.034181 11 6 0 -2.146416 -0.647164 -0.436929 12 1 0 -1.547648 -1.243113 -1.114731 13 1 0 -2.741684 -1.243774 0.241430 14 6 0 -2.142128 0.680299 -0.436272 15 1 0 -2.733497 1.280059 0.242714 16 1 0 -1.539557 1.273027 -1.113504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080028 0.000000 3 H 1.081261 1.804404 0.000000 4 C 3.010615 4.090071 2.809976 0.000000 5 H 2.810010 3.847828 2.234440 1.081305 0.000000 6 H 4.090053 5.169102 3.847787 1.080026 1.804469 7 C 1.335500 2.127312 2.134198 2.490759 2.799177 8 H 2.112088 2.479589 3.097573 3.405163 3.858690 9 C 2.490743 3.480645 2.799166 1.335512 2.134227 10 H 3.405152 4.289227 3.858712 2.112128 3.097641 11 C 3.812601 4.519195 3.510938 3.254369 3.050958 12 H 4.025598 4.827343 3.918165 2.946006 3.110990 13 H 4.505813 5.249080 3.977013 3.571883 3.181958 14 C 3.252457 3.687851 3.066211 3.824454 3.509327 15 H 3.574627 3.818450 3.202358 4.520020 3.980156 16 H 2.950340 3.220408 3.131766 4.040830 3.921496 6 7 8 9 10 6 H 0.000000 7 C 3.480651 0.000000 8 H 4.289238 1.094420 0.000000 9 C 2.127310 1.468240 2.162653 0.000000 10 H 2.479603 2.162667 2.369741 1.094450 0.000000 11 C 3.702135 3.848951 4.592971 3.595544 4.256490 12 H 3.230325 3.688251 4.315671 3.157366 3.581136 13 H 3.828540 4.649394 5.497914 4.239838 4.941667 14 C 4.539446 3.591973 4.240827 3.861847 4.615009 15 H 5.270434 4.240413 4.930766 4.663868 5.519685 16 H 4.849255 3.158960 3.567766 3.705861 4.342057 11 12 13 14 15 11 C 0.000000 12 H 1.083094 0.000000 13 H 1.081877 1.806902 0.000000 14 C 1.327470 2.124435 2.126218 0.000000 15 H 2.126209 3.100853 2.523847 1.081874 0.000000 16 H 2.124421 2.516153 3.100845 1.083079 1.806894 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): 4.0361936 2.1832883 1.6174243 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 134.2243008409 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000450 0.000002 -0.000046 Rot= 1.000000 0.000004 0.000343 -0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718931220174E-01 A.U. after 12 cycles NFock= 11 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.73D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.32D-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 0.000123363 -0.000026169 -0.000100910 2 1 0.000009402 -0.000001660 -0.000006876 3 1 0.000008504 0.000003300 -0.000032188 4 6 0.000110725 0.000037539 -0.000115483 5 1 0.000010738 -0.000006299 -0.000047462 6 1 0.000009329 0.000002820 -0.000004908 7 6 0.000278210 0.000019771 0.000073004 8 1 0.000026470 -0.000003780 0.000030163 9 6 0.000288694 -0.000034441 0.000094566 10 1 0.000024589 0.000007431 0.000045270 11 6 -0.000383499 -0.000298200 0.000030941 12 1 -0.000251848 0.000199021 0.000393100 13 1 0.000189348 0.000203580 -0.000393587 14 6 -0.000377405 0.000299658 0.000031243 15 1 0.000187284 -0.000202469 -0.000392067 16 1 -0.000253904 -0.000200102 0.000395193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395193 RMS 0.000187539 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 = 0.000000989 at pt 26 Maximum DWI gradient std dev = 0.486333481 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810435 1.497086 0.656162 2 1 0 0.837773 2.576303 0.624474 3 1 0 0.218327 1.109726 1.473729 4 6 0 0.796574 -1.513484 0.648934 5 1 0 0.196009 -1.124554 1.459584 6 1 0 0.821440 -2.592766 0.617480 7 6 0 1.443231 0.725107 -0.231022 8 1 0 2.025314 1.175099 -1.041190 9 6 0 1.441450 -0.743133 -0.230934 10 1 0 2.031342 -1.194629 -1.034600 11 6 0 -2.145920 -0.647166 -0.436838 12 1 0 -1.545912 -1.243097 -1.112172 13 1 0 -2.742433 -1.243757 0.239031 14 6 0 -2.141633 0.680298 -0.436180 15 1 0 -2.734249 1.280056 0.240317 16 1 0 -1.537820 1.272992 -1.110938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080029 0.000000 3 H 1.081229 1.804383 0.000000 4 C 3.010611 4.090068 2.809962 0.000000 5 H 2.809982 3.847806 2.234436 1.081249 0.000000 6 H 4.090049 5.169100 3.847773 1.080026 1.804425 7 C 1.335468 2.127294 2.134127 2.490739 2.799099 8 H 2.112015 2.479528 3.097466 3.405113 3.858578 9 C 2.490722 3.480633 2.799106 1.335468 2.134117 10 H 3.405087 4.289179 3.858600 2.112015 3.097468 11 C 3.812152 4.518801 3.510926 3.253871 3.051057 12 H 4.023429 4.825527 3.916018 2.943101 3.108420 13 H 4.506561 5.249696 3.978625 3.572863 3.184086 14 C 3.251932 3.687368 3.066198 3.824031 3.509414 15 H 3.575586 3.819316 3.204375 4.520790 3.981856 16 H 2.947399 3.217719 3.129091 4.038687 3.919435 6 7 8 9 10 6 H 0.000000 7 C 3.480641 0.000000 8 H 4.289207 1.094388 0.000000 9 C 2.127290 1.468241 2.162642 0.000000 10 H 2.479520 2.162637 2.369744 1.094395 0.000000 11 C 3.701644 3.848051 4.591849 3.594556 4.255179 12 H 3.227640 3.685814 4.313509 3.154501 3.578423 13 H 3.829392 4.649426 5.497385 4.239855 4.941000 14 C 4.539047 3.591009 4.239612 3.860928 4.613803 15 H 5.271046 4.240456 4.930184 4.663886 5.519088 16 H 4.847434 3.156120 3.565160 3.703406 4.339804 11 12 13 14 15 11 C 0.000000 12 H 1.082229 0.000000 13 H 1.080994 1.804831 0.000000 14 C 1.327471 2.123981 2.125761 0.000000 15 H 2.125759 3.099624 2.523826 1.080995 0.000000 16 H 2.123959 2.516102 3.099602 1.082208 1.804822 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): 4.0364230 2.1842622 1.6179249 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 134.2379614933 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000016 0.000000 0.000007 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718911737746E-01 A.U. after 9 cycles NFock= 8 Conv=0.69D-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 0.000112622 0.000000173 -0.000078240 2 1 0.000009572 0.000000044 -0.000006523 3 1 -0.000003798 0.000000256 -0.000016090 4 6 0.000095820 0.000001180 -0.000087529 5 1 -0.000009709 0.000000172 -0.000020632 6 1 0.000010138 0.000000061 -0.000005456 7 6 0.000293272 -0.000001253 0.000053062 8 1 0.000037936 -0.000000304 0.000013995 9 6 0.000309150 -0.000001633 0.000067815 10 1 0.000043655 -0.000000243 0.000018904 11 6 -0.000385966 -0.000000124 0.000025048 12 1 0.000035770 0.000000892 0.000065255 13 1 -0.000101161 0.000001051 -0.000061371 14 6 -0.000382926 0.000001450 0.000027148 15 1 -0.000100676 -0.000000378 -0.000061031 16 1 0.000036302 -0.000001343 0.000065644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385966 RMS 0.000108552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000225 Magnitude of corrector gradient = 0.0007542202 Magnitude of analytic gradient = 0.0007520674 Magnitude of difference = 0.0000074535 Angle between gradients (degrees)= 0.5429 Pt 32 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001105 at pt 94 Maximum DWI gradient std dev = 0.784543587 at pt 77 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28324 NET REACTION COORDINATE UP TO THIS POINT = 8.89579 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815143 1.497104 0.652612 2 1 0 0.842454 2.576336 0.620868 3 1 0 0.215913 1.109864 1.465126 4 6 0 0.800485 -1.513445 0.644937 5 1 0 0.190052 -1.124459 1.448303 6 1 0 0.826559 -2.592744 0.614539 7 6 0 1.456153 0.725046 -0.228616 8 1 0 2.045369 1.174940 -1.033726 9 6 0 1.455204 -0.743202 -0.227783 10 1 0 2.054907 -1.194772 -1.024216 11 6 0 -2.162712 -0.647125 -0.435737 12 1 0 -1.529597 -1.243034 -1.081960 13 1 0 -2.792630 -1.243639 0.210844 14 6 0 -2.158272 0.680321 -0.434953 15 1 0 -2.784153 1.280255 0.212374 16 1 0 -1.521190 1.272739 -1.080464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080044 0.000000 3 H 1.081300 1.804402 0.000000 4 C 3.010594 4.090067 2.810015 0.000000 5 H 2.810064 3.847878 2.234536 1.081358 0.000000 6 H 4.090041 5.169108 3.847816 1.080042 1.804484 7 C 1.335489 2.127327 2.134254 2.490750 2.799239 8 H 2.112104 2.479636 3.097645 3.405152 3.858744 9 C 2.490732 3.480661 2.799220 1.335503 2.134298 10 H 3.405138 4.289242 3.858765 2.112155 3.097738 11 C 3.827512 4.531902 3.515416 3.270918 3.051713 12 H 4.001863 4.807685 3.882085 2.912830 3.061615 13 H 4.552237 5.289061 4.020389 3.629285 3.231393 14 C 3.269729 3.703240 3.071084 3.838361 3.509773 15 H 3.632598 3.872851 3.255583 4.565249 4.019461 16 H 2.917593 3.190722 3.086112 4.016218 3.881955 6 7 8 9 10 6 H 0.000000 7 C 3.480665 0.000000 8 H 4.289256 1.094433 0.000000 9 C 2.127323 1.468249 2.162663 0.000000 10 H 2.479654 2.162681 2.369750 1.094471 0.000000 11 C 3.718098 3.875815 4.624442 3.625161 4.293546 12 H 3.201764 3.676444 4.316168 3.144597 3.585294 13 H 3.883501 4.703297 5.550200 4.299643 5.002638 14 C 4.552318 3.620586 4.274783 3.889286 4.649095 15 H 5.310282 4.299177 4.988802 4.718079 5.574175 16 H 4.829795 3.144867 3.568206 3.694592 4.345141 11 12 13 14 15 11 C 0.000000 12 H 1.083304 0.000000 13 H 1.081985 1.807373 0.000000 14 C 1.327454 2.124417 2.126284 0.000000 15 H 2.126272 3.101000 2.523908 1.081980 0.000000 16 H 2.124407 2.515788 3.100999 1.083290 1.807364 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): 4.0490217 2.1560017 1.6004017 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 134.0759005804 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000444 0.000002 -0.000047 Rot= 1.000000 0.000005 0.000354 -0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718114843648E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.89D-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=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.28D-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=1.54D-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 0.000113573 -0.000026888 -0.000103608 2 1 0.000008195 -0.000001671 -0.000007534 3 1 0.000008456 0.000002982 -0.000030965 4 6 0.000100813 0.000041089 -0.000120921 5 1 0.000012315 -0.000007100 -0.000050548 6 1 0.000008325 0.000003112 -0.000004849 7 6 0.000257528 0.000019991 0.000069047 8 1 0.000023821 -0.000003470 0.000028846 9 6 0.000271161 -0.000038255 0.000096524 10 1 0.000020716 0.000008584 0.000048509 11 6 -0.000356974 -0.000331452 0.000036460 12 1 -0.000303559 0.000220618 0.000416417 13 1 0.000246958 0.000227272 -0.000418630 14 6 -0.000348734 0.000333166 0.000037605 15 1 0.000244013 -0.000225328 -0.000416143 16 1 -0.000306608 -0.000222650 0.000419789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419789 RMS 0.000198588 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 = 0.000001145 at pt 26 Maximum DWI gradient std dev = 0.557933271 at pt 97 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815068 1.497102 0.652709 2 1 0 0.842372 2.576335 0.620960 3 1 0 0.216302 1.109860 1.465523 4 6 0 0.800447 -1.513443 0.645050 5 1 0 0.190611 -1.124463 1.448788 6 1 0 0.826452 -2.592743 0.614615 7 6 0 1.455597 0.725049 -0.228823 8 1 0 2.044381 1.174948 -1.034204 9 6 0 1.454608 -0.743200 -0.228012 10 1 0 2.053753 -1.194768 -1.024782 11 6 0 -2.162119 -0.647128 -0.435638 12 1 0 -1.527727 -1.243021 -1.079009 13 1 0 -2.793326 -1.243616 0.208055 14 6 0 -2.157680 0.680320 -0.434853 15 1 0 -2.784854 1.280252 0.209586 16 1 0 -1.519319 1.272700 -1.077503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080045 0.000000 3 H 1.081270 1.804383 0.000000 4 C 3.010590 4.090064 2.810003 0.000000 5 H 2.810034 3.847856 2.234533 1.081295 0.000000 6 H 4.090038 5.169106 3.847804 1.080042 1.804435 7 C 1.335455 2.127307 2.134184 2.490728 2.799154 8 H 2.112030 2.479573 3.097539 3.405101 3.858627 9 C 2.490710 3.480646 2.799159 1.335455 2.134176 10 H 3.405067 4.289187 3.858646 2.112030 3.097546 11 C 3.826991 4.531453 3.515438 3.270349 3.051925 12 H 3.999476 4.805698 3.879733 2.909622 3.058839 13 H 4.552995 5.289690 4.022181 3.630286 3.233805 14 C 3.269121 3.702691 3.071111 3.837878 3.509960 15 H 3.633569 3.873735 3.257814 4.566043 4.021401 16 H 2.914336 3.187762 3.083161 4.013863 3.879742 6 7 8 9 10 6 H 0.000000 7 C 3.480655 0.000000 8 H 4.289225 1.094401 0.000000 9 C 2.127301 1.468250 2.162654 0.000000 10 H 2.479562 2.162646 2.369753 1.094409 0.000000 11 C 3.717527 3.874727 4.623082 3.623955 4.291920 12 H 3.198792 3.673736 4.313761 3.141391 3.582216 13 H 3.884357 4.703175 5.549421 4.299479 5.001645 14 C 4.551854 3.619423 4.273313 3.888164 4.647596 15 H 5.310901 4.299055 4.987947 4.717933 5.573286 16 H 4.827790 3.141704 3.565304 3.691846 4.342582 11 12 13 14 15 11 C 0.000000 12 H 1.082344 0.000000 13 H 1.081001 1.805070 0.000000 14 C 1.327456 2.123916 2.125772 0.000000 15 H 2.125772 3.099638 2.523884 1.081003 0.000000 16 H 2.123893 2.515735 3.099613 1.082321 1.805058 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): 4.0492210 2.1571335 1.6009971 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 134.0914666076 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000020 0.000000 0.000008 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718090925519E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-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 0.000102193 0.000000395 -0.000079138 2 1 0.000008271 0.000000066 -0.000006968 3 1 -0.000003427 0.000000313 -0.000015447 4 6 0.000084172 0.000000910 -0.000089714 5 1 -0.000010438 0.000000092 -0.000021036 6 1 0.000009305 0.000000040 -0.000005505 7 6 0.000273785 -0.000001240 0.000048381 8 1 0.000035178 -0.000000320 0.000012985 9 6 0.000294284 -0.000001747 0.000067202 10 1 0.000042280 -0.000000216 0.000019168 11 6 -0.000359438 -0.000000554 0.000028276 12 1 0.000033967 0.000001275 0.000069637 13 1 -0.000095028 0.000001405 -0.000065542 14 6 -0.000355390 0.000002022 0.000032246 15 1 -0.000094385 -0.000000760 -0.000064903 16 1 0.000034672 -0.000001679 0.000070358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359438 RMS 0.000102145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000354 Magnitude of corrector gradient = 0.0007110617 Magnitude of analytic gradient = 0.0007076806 Magnitude of difference = 0.0000105726 Angle between gradients (degrees)= 0.8091 Pt 33 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001372 at pt 96 Maximum DWI gradient std dev = 0.866215419 at pt 81 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28324 NET REACTION COORDINATE UP TO THIS POINT = 9.17903 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819709 1.497132 0.649070 2 1 0 0.846723 2.576380 0.617036 3 1 0 0.214303 1.110030 1.457104 4 6 0 0.804177 -1.513415 0.640875 5 1 0 0.184160 -1.124394 1.436920 6 1 0 0.831550 -2.592732 0.611637 7 6 0 1.468285 0.724983 -0.226505 8 1 0 2.063783 1.174775 -1.027052 9 6 0 1.468414 -0.743275 -0.224698 10 1 0 2.077735 -1.194916 -1.013785 11 6 0 -2.178735 -0.647082 -0.434491 12 1 0 -1.512399 -1.242938 -1.046724 13 1 0 -2.842271 -1.243508 0.177714 14 6 0 -2.174074 0.680348 -0.433464 15 1 0 -2.833377 1.280447 0.179706 16 1 0 -1.503537 1.272460 -1.044725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080062 0.000000 3 H 1.081335 1.804399 0.000000 4 C 3.010598 4.090086 2.810097 0.000000 5 H 2.810164 3.847977 2.234718 1.081409 0.000000 6 H 4.090052 5.169137 3.847890 1.080060 1.804501 7 C 1.335476 2.127339 2.134308 2.490746 2.799312 8 H 2.112112 2.479669 3.097709 3.405137 3.858797 9 C 2.490725 3.480679 2.799284 1.335494 2.134369 10 H 3.405119 4.289247 3.858814 2.112178 3.097830 11 C 3.842189 4.544206 3.520256 3.287051 3.051766 12 H 3.977741 4.787561 3.845402 2.878832 3.010125 13 H 4.598193 5.328529 4.064311 3.685641 3.280103 14 C 3.286601 3.718024 3.076235 3.851854 3.509515 15 H 3.689483 3.926045 3.308948 4.609787 4.058247 16 H 2.883901 3.159964 3.039162 3.990976 3.840805 6 7 8 9 10 6 H 0.000000 7 C 3.480682 0.000000 8 H 4.289266 1.094443 0.000000 9 C 2.127332 1.468259 2.162673 0.000000 10 H 2.479690 2.162695 2.369769 1.094491 0.000000 11 C 3.733865 3.902124 4.655024 3.654443 4.330501 12 H 3.172728 3.664689 4.316804 3.132193 3.590606 13 H 3.937723 4.755969 5.600796 4.358230 5.062459 14 C 4.564982 3.648507 4.307695 3.916376 4.683083 15 H 5.349745 4.356356 5.044760 4.771205 5.627687 16 H 4.809977 3.130645 3.568701 3.683493 4.349070 11 12 13 14 15 11 C 0.000000 12 H 1.083456 0.000000 13 H 1.082034 1.807708 0.000000 14 C 1.327439 2.124366 2.126323 0.000000 15 H 2.126303 3.101062 2.523971 1.082024 0.000000 16 H 2.124364 2.515415 3.101074 1.083447 1.807697 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): 4.0623212 2.1297369 1.5838567 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 133.9354665567 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000441 0.000003 -0.000050 Rot= 1.000000 0.000006 0.000353 -0.000002 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717329389419E-01 A.U. after 12 cycles NFock= 11 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.90D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-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 0.000110652 -0.000025150 -0.000098491 2 1 0.000007618 -0.000001593 -0.000007790 3 1 0.000008591 0.000002342 -0.000027109 4 6 0.000097483 0.000042547 -0.000118863 5 1 0.000014199 -0.000007677 -0.000051497 6 1 0.000007970 0.000003325 -0.000004257 7 6 0.000238505 0.000017935 0.000062737 8 1 0.000021694 -0.000002769 0.000025379 9 6 0.000255906 -0.000040206 0.000097188 10 1 0.000017242 0.000009521 0.000050220 11 6 -0.000339952 -0.000344497 0.000035779 12 1 -0.000339559 0.000227951 0.000410780 13 1 0.000288270 0.000237777 -0.000416302 14 6 -0.000328295 0.000346472 0.000038234 15 1 0.000283900 -0.000233980 -0.000412165 16 1 -0.000344224 -0.000231998 0.000416157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416302 RMS 0.000201978 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 = 0.000001183 at pt 28 Maximum DWI gradient std dev = 0.610992306 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819629 1.497130 0.649188 2 1 0 0.846648 2.576380 0.617155 3 1 0 0.214733 1.110027 1.457569 4 6 0 0.804147 -1.513415 0.641019 5 1 0 0.184836 -1.124400 1.437525 6 1 0 0.831432 -2.592732 0.611725 7 6 0 1.467662 0.724986 -0.226746 8 1 0 2.062687 1.174783 -1.027605 9 6 0 1.467730 -0.743273 -0.224976 10 1 0 2.076391 -1.194910 -1.014482 11 6 0 -2.178070 -0.647085 -0.434378 12 1 0 -1.510447 -1.242932 -1.043453 13 1 0 -2.842913 -1.243480 0.174615 14 6 0 -2.173413 0.680347 -0.433352 15 1 0 -2.834027 1.280448 0.176607 16 1 0 -1.501586 1.272416 -1.041442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080063 0.000000 3 H 1.081309 1.804385 0.000000 4 C 3.010596 4.090085 2.810090 0.000000 5 H 2.810135 3.847957 2.234717 1.081342 0.000000 6 H 4.090051 5.169138 3.847882 1.080060 1.804448 7 C 1.335444 2.127319 2.134245 2.490725 2.799227 8 H 2.112045 2.479609 3.097615 3.405090 3.858683 9 C 2.490703 3.480664 2.799228 1.335443 2.134241 10 H 3.405044 4.289188 3.858697 2.112045 3.097627 11 C 3.841610 4.543717 3.520285 3.286430 3.052077 12 H 3.975201 4.785463 3.842885 2.875404 3.007205 13 H 4.598954 5.329168 4.066222 3.686658 3.282741 14 C 3.285929 3.717429 3.076271 3.851327 3.509790 15 H 3.690459 3.926945 3.311320 4.610602 4.060387 16 H 2.880411 3.156813 3.035981 3.988476 3.838493 6 7 8 9 10 6 H 0.000000 7 C 3.480672 0.000000 8 H 4.289238 1.094416 0.000000 9 C 2.127309 1.468260 2.162666 0.000000 10 H 2.479593 2.162656 2.369769 1.094424 0.000000 11 C 3.733226 3.900904 4.653508 3.653075 4.328634 12 H 3.169538 3.661809 4.314265 3.128754 3.587276 13 H 3.938574 4.755734 5.599843 4.357927 5.061212 14 C 4.564463 3.647205 4.306059 3.915103 4.681360 15 H 5.350368 4.356117 5.043719 4.770936 5.626571 16 H 4.807839 3.127274 3.565637 3.680552 4.346303 11 12 13 14 15 11 C 0.000000 12 H 1.082463 0.000000 13 H 1.081007 1.805313 0.000000 14 C 1.327440 2.123852 2.125785 0.000000 15 H 2.125786 3.099654 2.523944 1.081010 0.000000 16 H 2.123827 2.515365 3.099627 1.082438 1.805300 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): 4.0624866 2.1309717 1.5845167 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 133.9521686524 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000022 0.000000 0.000008 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717303663786E-01 A.U. after 10 cycles NFock= 9 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 0.000100111 0.000000594 -0.000074059 2 1 0.000007599 0.000000084 -0.000006989 3 1 -0.000001700 0.000000365 -0.000013754 4 6 0.000080458 0.000000714 -0.000086028 5 1 -0.000010018 0.000000020 -0.000020585 6 1 0.000009156 0.000000027 -0.000005036 7 6 0.000254450 -0.000001256 0.000043275 8 1 0.000031766 -0.000000336 0.000011387 9 6 0.000280331 -0.000001857 0.000067012 10 1 0.000040488 -0.000000189 0.000019099 11 6 -0.000341837 -0.000001024 0.000025075 12 1 0.000028509 0.000001629 0.000070371 13 1 -0.000086790 0.000001774 -0.000067240 14 6 -0.000336132 0.000002604 0.000031996 15 1 -0.000085884 -0.000001167 -0.000066128 16 1 0.000029492 -0.000001982 0.000071604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341837 RMS 0.000096849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000472 Magnitude of corrector gradient = 0.0006753867 Magnitude of analytic gradient = 0.0006709908 Magnitude of difference = 0.0000132692 Angle between gradients (degrees)= 1.0656 Pt 34 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001528 at pt 96 Maximum DWI gradient std dev = 0.918724602 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28316 NET REACTION COORDINATE UP TO THIS POINT = 9.46219 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824612 1.497171 0.645710 2 1 0 0.851000 2.576437 0.613088 3 1 0 0.213983 1.110233 1.449921 4 6 0 0.808059 -1.513394 0.636895 5 1 0 0.178424 -1.124349 1.425407 6 1 0 0.836925 -2.592727 0.608991 7 6 0 1.480133 0.724914 -0.224558 8 1 0 2.081028 1.174590 -1.021140 9 6 0 1.481694 -0.743354 -0.221457 10 1 0 2.100724 -1.195064 -1.002937 11 6 0 -2.194976 -0.647036 -0.433462 12 1 0 -1.497597 -1.242840 -1.010319 13 1 0 -2.890089 -1.243378 0.142720 14 6 0 -2.189983 0.680378 -0.432004 15 1 0 -2.880568 1.280628 0.145531 16 1 0 -1.488058 1.272202 -1.007438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080081 0.000000 3 H 1.081362 1.804394 0.000000 4 C 3.010624 4.090126 2.810224 0.000000 5 H 2.810313 3.848122 2.235000 1.081456 0.000000 6 H 4.090081 5.169185 3.848003 1.080079 1.804520 7 C 1.335461 2.127345 2.134358 2.490745 2.799394 8 H 2.112115 2.479687 3.097764 3.405112 3.858836 9 C 2.490721 3.480698 2.799353 1.335483 2.134439 10 H 3.405089 4.289239 3.858847 2.112195 3.097918 11 C 3.857479 4.556755 3.526784 3.303704 3.052253 12 H 3.955091 4.768463 3.810412 2.846500 2.959028 13 H 4.643557 5.367307 4.108957 3.740777 3.327946 14 C 3.303999 3.732940 3.083094 3.865675 3.509469 15 H 3.745054 3.977729 3.362545 4.653382 4.096270 16 H 2.851658 3.130228 2.993625 3.966804 3.799916 6 7 8 9 10 6 H 0.000000 7 C 3.480698 0.000000 8 H 4.289265 1.094452 0.000000 9 C 2.127334 1.468272 2.162684 0.000000 10 H 2.479710 2.162712 2.369806 1.094510 0.000000 11 C 3.750312 3.928398 4.684858 3.684036 4.367800 12 H 3.145528 3.654634 4.318639 3.122173 3.598646 13 H 3.991087 4.807069 5.649172 4.415330 5.120848 14 C 4.578106 3.676245 4.339685 3.943673 4.717353 15 H 5.388638 4.411519 5.098019 4.822915 5.679903 16 H 4.791248 3.118106 3.570447 3.674189 4.355087 11 12 13 14 15 11 C 0.000000 12 H 1.083551 0.000000 13 H 1.082032 1.807908 0.000000 14 C 1.327424 2.124291 2.126334 0.000000 15 H 2.126301 3.101046 2.524026 1.082014 0.000000 16 H 2.124301 2.515062 3.101081 1.083550 1.807897 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): 4.0755924 2.1036094 1.5673837 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 133.7951258858 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000441 0.000003 -0.000055 Rot= 1.000000 0.000007 0.000341 -0.000003 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716585017531E-01 A.U. after 12 cycles NFock= 11 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 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=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.60D-07 Max=5.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.01D-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 0.000112536 -0.000020972 -0.000086000 2 1 0.000007475 -0.000001486 -0.000007660 3 1 0.000008785 0.000001474 -0.000020929 4 6 0.000098443 0.000042021 -0.000109865 5 1 0.000016130 -0.000008095 -0.000050681 6 1 0.000008087 0.000003513 -0.000003128 7 6 0.000219663 0.000013598 0.000053497 8 1 0.000019915 -0.000001769 0.000019848 9 6 0.000241765 -0.000040268 0.000096270 10 1 0.000014112 0.000010322 0.000050565 11 6 -0.000329186 -0.000339578 0.000029395 12 1 -0.000357375 0.000222477 0.000381863 13 1 0.000311674 0.000236644 -0.000391804 14 6 -0.000312469 0.000341685 0.000033809 15 1 0.000305021 -0.000229642 -0.000385212 16 1 -0.000364576 -0.000229923 0.000390031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391804 RMS 0.000197577 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 = 0.000001157 at pt 118 Maximum DWI gradient std dev = 0.648249760 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824522 1.497171 0.645830 2 1 0 0.850931 2.576438 0.613217 3 1 0 0.214389 1.110233 1.450394 4 6 0 0.808031 -1.513395 0.637049 5 1 0 0.179161 -1.124359 1.426082 6 1 0 0.836788 -2.592728 0.609072 7 6 0 1.479496 0.724917 -0.224812 8 1 0 2.079932 1.174598 -1.021711 9 6 0 1.480972 -0.743351 -0.221765 10 1 0 2.099288 -1.195056 -1.003717 11 6 0 -2.194279 -0.647039 -0.433333 12 1 0 -1.495649 -1.242846 -1.006833 13 1 0 -2.890670 -1.243342 0.139426 14 6 0 -2.189294 0.680376 -0.431878 15 1 0 -2.881162 1.280636 0.142234 16 1 0 -1.486116 1.272154 -1.003942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080083 0.000000 3 H 1.081344 1.804386 0.000000 4 C 3.010624 4.090128 2.810224 0.000000 5 H 2.810285 3.848106 2.235001 1.081388 0.000000 6 H 4.090083 5.169187 3.848002 1.080078 1.804464 7 C 1.335434 2.127326 2.134310 2.490726 2.799312 8 H 2.112061 2.479635 3.097692 3.405073 3.858734 9 C 2.490700 3.480682 2.799307 1.335433 2.134310 10 H 3.405014 4.289177 3.858738 2.112060 3.097711 11 C 3.856862 4.556246 3.526771 3.303053 3.052618 12 H 3.952491 4.766334 3.807778 2.842971 2.956028 13 H 4.644298 5.367940 4.110881 3.741784 3.330691 14 C 3.303285 3.732325 3.083085 3.865125 3.509795 15 H 3.746010 3.978625 3.364931 4.654202 4.098517 16 H 2.848057 3.127004 2.990268 3.964246 3.797557 6 7 8 9 10 6 H 0.000000 7 C 3.480691 0.000000 8 H 4.289242 1.094433 0.000000 9 C 2.127312 1.468272 2.162682 0.000000 10 H 2.479613 2.162668 2.369801 1.094441 0.000000 11 C 3.749624 3.927133 4.683314 3.682595 4.365820 12 H 3.142227 3.651731 4.316136 3.118669 3.595256 13 H 3.991912 4.806773 5.648146 4.414941 5.119452 14 C 4.577549 3.674899 4.338024 3.942334 4.715525 15 H 5.389252 4.411223 5.096908 4.822575 5.678656 16 H 4.789051 3.114702 3.567426 3.671195 4.352269 11 12 13 14 15 11 C 0.000000 12 H 1.082578 0.000000 13 H 1.081014 1.805546 0.000000 14 C 1.327425 2.123794 2.125795 0.000000 15 H 2.125797 3.099672 2.523997 1.081017 0.000000 16 H 2.123768 2.515020 3.099642 1.082552 1.805532 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): 4.0757388 2.1048723 1.5680642 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 133.8120922731 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000023 0.000000 0.000009 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716560176035E-01 A.U. after 9 cycles NFock= 8 Conv=0.83D-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 0.000104261 0.000000828 -0.000063560 2 1 0.000007373 0.000000099 -0.000006637 3 1 0.000001155 0.000000414 -0.000011053 4 6 0.000082291 0.000000604 -0.000077131 5 1 -0.000008811 -0.000000027 -0.000019392 6 1 0.000009534 0.000000026 -0.000004069 7 6 0.000233679 -0.000001324 0.000037121 8 1 0.000027606 -0.000000356 0.000009130 9 6 0.000266046 -0.000001897 0.000066891 10 1 0.000038314 -0.000000163 0.000018710 11 6 -0.000329651 -0.000001402 0.000016352 12 1 0.000020605 0.000001818 0.000066971 13 1 -0.000077039 0.000002030 -0.000065785 14 6 -0.000321586 0.000002958 0.000027516 15 1 -0.000075754 -0.000001457 -0.000063992 16 1 0.000021976 -0.000002149 0.000068927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329651 RMS 0.000091935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000527 Magnitude of corrector gradient = 0.0006416259 Magnitude of analytic gradient = 0.0006369454 Magnitude of difference = 0.0000145327 Angle between gradients (degrees)= 1.2331 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001501 at pt 96 Maximum DWI gradient std dev = 0.947517009 at pt 89 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28304 NET REACTION COORDINATE UP TO THIS POINT = 9.74523 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830225 1.497227 0.642761 2 1 0 0.855541 2.576509 0.609145 3 1 0 0.215754 1.110485 1.444163 4 6 0 0.812416 -1.513374 0.633182 5 1 0 0.173134 -1.124314 1.413945 6 1 0 0.843061 -2.592718 0.606880 7 6 0 1.491708 0.724836 -0.222839 8 1 0 2.096681 1.174372 -1.016418 9 6 0 1.495197 -0.743439 -0.217987 10 1 0 2.124010 -1.195217 -0.991605 11 6 0 -2.211866 -0.646990 -0.432911 12 1 0 -1.486446 -1.242764 -0.974179 13 1 0 -2.935733 -1.243243 0.106700 14 6 0 -2.206373 0.680406 -0.430730 15 1 0 -2.925265 1.280796 0.110881 16 1 0 -1.475899 1.271966 -0.969841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080102 0.000000 3 H 1.081382 1.804386 0.000000 4 C 3.010669 4.090181 2.810397 0.000000 5 H 2.810511 3.848308 2.235410 1.081499 0.000000 6 H 4.090122 5.169242 3.848151 1.080099 1.804540 7 C 1.335444 2.127345 2.134403 2.490742 2.799475 8 H 2.112113 2.479692 3.097810 3.405069 3.858842 9 C 2.490714 3.480713 2.799419 1.335470 2.134508 10 H 3.405039 4.289211 3.858843 2.112211 3.098002 11 C 3.874151 4.570099 3.536306 3.321664 3.054003 12 H 3.935608 4.751702 3.779371 2.818085 2.910563 13 H 4.688280 5.405249 4.154601 3.794571 3.374624 14 C 3.322725 3.748581 3.093039 3.880421 3.510256 15 H 3.799137 4.027609 3.416526 4.695790 4.133111 16 H 2.823018 3.103327 2.952149 3.945147 3.760838 6 7 8 9 10 6 H 0.000000 7 C 3.480710 0.000000 8 H 4.289246 1.094460 0.000000 9 C 2.127327 1.468287 2.162700 0.000000 10 H 2.479716 2.162733 2.369877 1.094529 0.000000 11 C 3.768236 3.955059 4.713959 3.714540 4.405963 12 H 3.122296 3.647652 4.322399 3.116304 3.610812 13 H 4.043581 4.856353 5.694861 4.470835 5.177797 14 C 4.592279 3.704186 4.370733 3.971677 4.752343 15 H 5.426823 4.464315 5.148016 4.873004 5.730733 16 H 4.774872 3.108706 3.574215 3.668045 4.364265 11 12 13 14 15 11 C 0.000000 12 H 1.083583 0.000000 13 H 1.081980 1.807963 0.000000 14 C 1.327409 2.124198 2.126317 0.000000 15 H 2.126266 3.100953 2.524064 1.081950 0.000000 16 H 2.124225 2.514756 3.101021 1.083594 1.807955 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): 4.0883437 2.0769182 1.5506632 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 133.6479822187 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000443 0.000003 -0.000060 Rot= 1.000000 0.000009 0.000319 -0.000004 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715892353644E-01 A.U. after 12 cycles NFock= 11 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=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.55D-07 Max=5.84D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-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 0.000116740 -0.000014891 -0.000067882 2 1 0.000007464 -0.000001503 -0.000007249 3 1 0.000009163 0.000000601 -0.000013292 4 6 0.000100744 0.000040490 -0.000096200 5 1 0.000018220 -0.000008647 -0.000049442 6 1 0.000008391 0.000003855 -0.000001495 7 6 0.000199474 0.000007369 0.000041043 8 1 0.000018040 -0.000000715 0.000012795 9 6 0.000227733 -0.000039135 0.000094302 10 1 0.000010893 0.000011338 0.000050544 11 6 -0.000320672 -0.000317332 0.000018803 12 1 -0.000352945 0.000204697 0.000334795 13 1 0.000313811 0.000224264 -0.000349558 14 6 -0.000296960 0.000319234 0.000026003 15 1 0.000303736 -0.000212441 -0.000339674 16 1 -0.000363835 -0.000217184 0.000346506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363835 RMS 0.000185207 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 = 0.000001101 at pt 126 Maximum DWI gradient std dev = 0.663372332 at pt 113 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830117 1.497228 0.642862 2 1 0 0.855476 2.576511 0.609267 3 1 0 0.216075 1.110489 1.444582 4 6 0 0.812385 -1.513376 0.633327 5 1 0 0.173879 -1.124326 1.414634 6 1 0 0.842902 -2.592720 0.606935 7 6 0 1.491106 0.724840 -0.223087 8 1 0 2.095688 1.174378 -1.016948 9 6 0 1.494484 -0.743435 -0.218308 10 1 0 2.122574 -1.195206 -0.992416 11 6 0 -2.211178 -0.646993 -0.432763 12 1 0 -1.484557 -1.242789 -0.970580 13 1 0 -2.936274 -1.243195 0.103321 14 6 0 -2.205696 0.680403 -0.430588 15 1 0 -2.925825 1.280815 0.107495 16 1 0 -1.474021 1.271910 -0.966232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080103 0.000000 3 H 1.081373 1.804384 0.000000 4 C 3.010672 4.090184 2.810407 0.000000 5 H 2.810486 3.848296 2.235414 1.081430 0.000000 6 H 4.090126 5.169247 3.848158 1.080098 1.804480 7 C 1.335425 2.127328 2.134373 2.490726 2.799399 8 H 2.112078 2.479653 3.097766 3.405040 3.858754 9 C 2.490696 3.480697 2.799386 1.335422 2.134380 10 H 3.404965 4.289146 3.858746 2.112077 3.097794 11 C 3.873516 4.569592 3.536202 3.321008 3.054376 12 H 3.933015 4.749602 3.776648 2.814547 2.907523 13 H 4.689000 5.405876 4.156454 3.795569 3.377384 14 C 3.321996 3.747972 3.092929 3.879870 3.510594 15 H 3.800073 4.028503 3.418823 4.696617 4.135393 16 H 2.819398 3.100119 2.948645 3.942595 3.758463 6 7 8 9 10 6 H 0.000000 7 C 3.480705 0.000000 8 H 4.289230 1.094449 0.000000 9 C 2.127309 1.468286 2.162701 0.000000 10 H 2.479623 2.162683 2.369864 1.094458 0.000000 11 C 3.767522 3.953833 4.712511 3.713115 4.403993 12 H 3.118963 3.644843 4.320069 3.112869 3.607511 13 H 4.044380 4.856068 5.693883 4.470439 5.176378 14 C 4.591703 3.702887 4.369180 3.970354 4.750525 15 H 5.427431 4.464042 5.146969 4.872665 5.729470 16 H 4.772667 3.105403 3.571401 3.665110 4.361519 11 12 13 14 15 11 C 0.000000 12 H 1.082681 0.000000 13 H 1.081021 1.805754 0.000000 14 C 1.327410 2.123747 2.125802 0.000000 15 H 2.125804 3.099690 2.524035 1.081024 0.000000 16 H 2.123719 2.514725 3.099658 1.082656 1.805742 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): 4.0884930 2.0781394 1.5513222 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 133.6644105163 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000023 0.000000 0.000008 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715870735530E-01 A.U. after 9 cycles NFock= 8 Conv=0.72D-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 0.000111841 0.000001166 -0.000049189 2 1 0.000007323 0.000000119 -0.000006059 3 1 0.000004821 0.000000468 -0.000007529 4 6 0.000086250 0.000000643 -0.000064914 5 1 -0.000007371 -0.000000041 -0.000017809 6 1 0.000010203 0.000000045 -0.000002708 7 6 0.000210151 -0.000001431 0.000029287 8 1 0.000022659 -0.000000391 0.000006206 9 6 0.000250791 -0.000001839 0.000066798 10 1 0.000035964 -0.000000137 0.000018176 11 6 -0.000318894 -0.000001740 0.000004021 12 1 0.000011951 0.000001817 0.000060175 13 1 -0.000066791 0.000002145 -0.000061563 14 6 -0.000307718 0.000002961 0.000020871 15 1 -0.000065004 -0.000001593 -0.000058850 16 1 0.000013826 -0.000002192 0.000063086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318894 RMS 0.000086907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000505 Magnitude of corrector gradient = 0.0006062879 Magnitude of analytic gradient = 0.0006021078 Magnitude of difference = 0.0000142614 Angle between gradients (degrees)= 1.2930 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001336 at pt 116 Maximum DWI gradient std dev = 0.951561284 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28292 NET REACTION COORDINATE UP TO THIS POINT = 10.02815 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836824 1.497309 0.640426 2 1 0 0.860442 2.576602 0.605250 3 1 0 0.220438 1.110812 1.440489 4 6 0 0.817374 -1.513342 0.629857 5 1 0 0.168247 -1.124269 1.402506 6 1 0 0.850253 -2.592689 0.605595 7 6 0 1.502872 0.724749 -0.221486 8 1 0 2.110059 1.174099 -1.013489 9 6 0 1.509023 -0.743525 -0.214207 10 1 0 2.147841 -1.195369 -0.979575 11 6 0 -2.229629 -0.646957 -0.433049 12 1 0 -1.479536 -1.242748 -0.939518 13 1 0 -2.979114 -1.243093 0.070344 14 6 0 -2.223388 0.680420 -0.429710 15 1 0 -2.967229 1.280953 0.076721 16 1 0 -1.467495 1.271727 -0.932867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080124 0.000000 3 H 1.081394 1.804375 0.000000 4 C 3.010733 4.090245 2.810630 0.000000 5 H 2.810771 3.848532 2.236013 1.081540 0.000000 6 H 4.090169 5.169301 3.848329 1.080120 1.804566 7 C 1.335426 2.127339 2.134442 2.490732 2.799543 8 H 2.112114 2.479692 3.097850 3.404990 3.858776 9 C 2.490700 3.480720 2.799471 1.335456 2.134574 10 H 3.404950 4.289153 3.858765 2.112232 3.098090 11 C 3.892732 4.584532 3.550032 3.341350 3.057269 12 H 3.920416 4.738063 3.754142 2.794987 2.866060 13 H 4.732461 5.442278 4.201821 3.847000 3.419745 14 C 3.343261 3.765190 3.107276 3.896346 3.511956 15 H 3.851674 4.075428 3.471316 4.736799 4.168214 16 H 2.799290 3.080226 2.916818 3.926747 3.724300 6 7 8 9 10 6 H 0.000000 7 C 3.480714 0.000000 8 H 4.289199 1.094467 0.000000 9 C 2.127313 1.468305 2.162724 0.000000 10 H 2.479718 2.162761 2.370011 1.094550 0.000000 11 C 3.788182 3.982198 4.741945 3.746296 4.445413 12 H 3.104453 3.644361 4.328026 3.115570 3.627907 13 H 4.095358 4.903649 5.737350 4.524811 5.233572 14 C 4.607859 3.732337 4.400372 4.000619 4.788380 15 H 5.464245 4.514432 5.194114 4.921380 5.780300 16 H 4.761568 3.102955 3.579794 3.665702 4.377145 11 12 13 14 15 11 C 0.000000 12 H 1.083567 0.000000 13 H 1.081901 1.807915 0.000000 14 C 1.327396 2.124099 2.126283 0.000000 15 H 2.126207 3.100812 2.524082 1.081855 0.000000 16 H 2.124150 2.514512 3.100926 1.083598 1.807914 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): 4.1001555 2.0493781 1.5335837 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 133.4901366171 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000443 0.000004 -0.000064 Rot= 1.000000 0.000012 0.000290 -0.000006 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715258413657E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.51D-07 Max=5.81D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120880 -0.000007544 -0.000046433 2 1 0.000007234 -0.000001917 -0.000006656 3 1 0.000010210 0.000000128 -0.000005442 4 6 0.000101164 0.000038975 -0.000080957 5 1 0.000020709 -0.000009744 -0.000049467 6 1 0.000008589 0.000004634 0.000000619 7 6 0.000176878 -0.000000331 0.000025065 8 1 0.000015366 -0.000000095 0.000005156 9 6 0.000213802 -0.000037415 0.000092174 10 1 0.000007118 0.000013110 0.000051574 11 6 -0.000311023 -0.000284885 0.000006273 12 1 -0.000331249 0.000179501 0.000280508 13 1 0.000300192 0.000205621 -0.000300176 14 6 -0.000277875 0.000286019 0.000017375 15 1 0.000285249 -0.000187132 -0.000286154 16 1 -0.000347243 -0.000198926 0.000296541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347243 RMS 0.000168068 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 = 0.000000922 at pt 128 Maximum DWI gradient std dev = 0.652299952 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836699 1.497313 0.640494 2 1 0 0.860384 2.576605 0.605355 3 1 0 0.220629 1.110822 1.440802 4 6 0 0.817342 -1.513346 0.629981 5 1 0 0.168965 -1.124285 1.403161 6 1 0 0.850073 -2.592692 0.605613 7 6 0 1.502350 0.724752 -0.221706 8 1 0 2.109255 1.174099 -1.013922 9 6 0 1.508360 -0.743520 -0.214520 10 1 0 2.146483 -1.195354 -0.980366 11 6 0 -2.228991 -0.646961 -0.432889 12 1 0 -1.477786 -1.242795 -0.935938 13 1 0 -2.979613 -1.243030 0.067004 14 6 0 -2.222764 0.680417 -0.429557 15 1 0 -2.967751 1.280988 0.073374 16 1 0 -1.465763 1.271659 -0.929274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080123 0.000000 3 H 1.081393 1.804378 0.000000 4 C 3.010739 4.090251 2.810650 0.000000 5 H 2.810748 3.848524 2.236020 1.081466 0.000000 6 H 4.090175 5.169307 3.848344 1.080117 1.804497 7 C 1.335415 2.127325 2.134430 2.490720 2.799472 8 H 2.112098 2.479669 3.097836 3.404970 3.858703 9 C 2.490685 3.480703 2.799451 1.335410 2.134445 10 H 3.404875 4.289083 3.858680 2.112096 3.097875 11 C 3.892109 4.584055 3.549811 3.340727 3.057632 12 H 3.917929 4.736077 3.751402 2.791579 2.863078 13 H 4.733139 5.442886 4.203509 3.847971 3.422420 14 C 3.342550 3.764621 3.107034 3.895826 3.512288 15 H 3.852565 4.076302 3.473411 4.737619 4.170450 16 H 2.795787 3.077162 2.913254 3.924296 3.721980 6 7 8 9 10 6 H 0.000000 7 C 3.480711 0.000000 8 H 4.289190 1.094465 0.000000 9 C 2.127298 1.468302 2.162726 0.000000 10 H 2.479629 2.162701 2.369983 1.094474 0.000000 11 C 3.787478 3.981093 4.740701 3.744970 4.443561 12 H 3.101214 3.641782 4.326005 3.112360 3.624852 13 H 4.096118 4.903418 5.736505 4.524452 5.232219 14 C 4.607292 3.731171 4.399045 3.999390 4.786671 15 H 5.464838 4.514230 5.193229 4.921085 5.779102 16 H 4.759431 3.099912 3.577351 3.662954 4.374595 11 12 13 14 15 11 C 0.000000 12 H 1.082767 0.000000 13 H 1.081029 1.805928 0.000000 14 C 1.327396 2.123712 2.125803 0.000000 15 H 2.125807 3.099707 2.524054 1.081033 0.000000 16 H 2.123681 2.514492 3.099673 1.082745 1.805923 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): 4.1003234 2.0504895 1.5341813 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 133.5053305574 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000020 0.000000 0.000008 Rot= 1.000000 -0.000001 0.000005 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715240967308E-01 A.U. after 9 cycles NFock= 8 Conv=0.75D-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 0.000120080 0.000001750 -0.000033070 2 1 0.000007156 0.000000148 -0.000005477 3 1 0.000009004 0.000000562 -0.000003436 4 6 0.000088577 0.000000860 -0.000052139 5 1 -0.000006410 -0.000000023 -0.000016403 6 1 0.000010936 0.000000088 -0.000001096 7 6 0.000182988 -0.000001561 0.000019205 8 1 0.000016924 -0.000000462 0.000002640 9 6 0.000234904 -0.000001642 0.000067219 10 1 0.000033856 -0.000000097 0.000017863 11 6 -0.000306148 -0.000002065 -0.000009567 12 1 0.000004273 0.000001584 0.000051542 13 1 -0.000057220 0.000002076 -0.000055751 14 6 -0.000290938 0.000002418 0.000014634 15 1 -0.000054784 -0.000001519 -0.000051842 16 1 0.000006802 -0.000002119 0.000055678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306148 RMS 0.000081470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000418 Magnitude of corrector gradient = 0.0005676016 Magnitude of analytic gradient = 0.0005644428 Magnitude of difference = 0.0000126476 Angle between gradients (degrees)= 1.2397 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001153 at pt 126 Maximum DWI gradient std dev = 0.931151878 at pt 104 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28286 NET REACTION COORDINATE UP TO THIS POINT = 10.31101 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844585 1.497446 0.638871 2 1 0 0.865580 2.576736 0.601312 3 1 0 0.228936 1.111274 1.439667 4 6 0 0.822842 -1.513284 0.626940 5 1 0 0.163205 -1.124195 1.390690 6 1 0 0.858695 -2.592616 0.605435 7 6 0 1.513310 0.724648 -0.220722 8 1 0 2.120120 1.173721 -1.013186 9 6 0 1.523246 -0.743605 -0.209979 10 1 0 2.172736 -1.195498 -0.966322 11 6 0 -2.248259 -0.646960 -0.434034 12 1 0 -1.476859 -1.242850 -0.907195 13 1 0 -3.020314 -1.242915 0.034043 14 6 0 -2.240899 0.680395 -0.428893 15 1 0 -3.006307 1.281110 0.043837 16 1 0 -1.462606 1.271421 -0.896971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080148 0.000000 3 H 1.081400 1.804366 0.000000 4 C 3.010832 4.090324 2.810971 0.000000 5 H 2.811141 3.848811 2.236972 1.081585 0.000000 6 H 4.090223 5.169359 3.848551 1.080142 1.804603 7 C 1.335407 2.127328 2.134477 2.490706 2.799581 8 H 2.112127 2.479702 3.097897 3.404841 3.858569 9 C 2.490671 3.480716 2.799491 1.335442 2.134644 10 H 3.404788 4.289043 3.858542 2.112270 3.098194 11 C 3.913475 4.600017 3.569123 3.362714 3.061459 12 H 3.910070 4.727775 3.736228 2.777649 2.825627 13 H 4.776279 5.478294 4.251542 3.898009 3.462569 14 C 3.365695 3.782545 3.126861 3.913250 3.513851 15 H 3.902593 4.120794 3.527603 4.776089 4.200633 16 H 2.780832 3.060907 2.889090 3.911542 3.689937 6 7 8 9 10 6 H 0.000000 7 C 3.480704 0.000000 8 H 4.289105 1.094478 0.000000 9 C 2.127292 1.468327 2.162762 0.000000 10 H 2.479730 2.162805 2.370267 1.094577 0.000000 11 C 3.810412 4.009515 4.767917 3.779390 4.486583 12 H 3.092691 3.644641 4.334663 3.120254 3.650382 13 H 4.146673 4.948733 5.775888 4.577423 5.288738 14 C 4.624924 3.760237 4.427556 4.030446 4.825763 15 H 5.500853 4.561423 5.235368 4.967972 5.828937 16 H 4.751468 3.100379 3.585941 3.667097 4.393883 11 12 13 14 15 11 C 0.000000 12 H 1.083523 0.000000 13 H 1.081817 1.807811 0.000000 14 C 1.327386 2.124006 2.126246 0.000000 15 H 2.126135 3.100652 2.524083 1.081749 0.000000 16 H 2.124088 2.514332 3.100827 1.083582 1.807824 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): 4.1107429 2.0211484 1.5162528 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 133.3213614605 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000437 0.000004 -0.000065 Rot= 1.000000 0.000016 0.000258 -0.000008 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714683946012E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.31D-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=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-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 0.000123875 -0.000000187 -0.000023917 2 1 0.000006364 -0.000003364 -0.000005886 3 1 0.000013527 0.000000904 0.000000454 4 6 0.000097419 0.000039227 -0.000067543 5 1 0.000024897 -0.000012267 -0.000053491 6 1 0.000008344 0.000006513 0.000003340 7 6 0.000151003 -0.000008807 0.000005367 8 1 0.000010267 -0.000001008 -0.000001169 9 6 0.000200830 -0.000036070 0.000091632 10 1 0.000001511 0.000016813 0.000056229 11 6 -0.000298873 -0.000249172 -0.000006125 12 1 -0.000299540 0.000151510 0.000227762 13 1 0.000278679 0.000186039 -0.000252745 14 6 -0.000252711 0.000248778 0.000010496 15 1 0.000256969 -0.000158544 -0.000233572 16 1 -0.000322563 -0.000180367 0.000249169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322563 RMS 0.000149613 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 = 0.000000679 at pt 152 Maximum DWI gradient std dev = 0.647124687 at pt 131 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844445 1.497452 0.638901 2 1 0 0.865536 2.576738 0.601400 3 1 0 0.228976 1.111292 1.439843 4 6 0 0.822818 -1.513289 0.627039 5 1 0 0.163895 -1.124217 1.391291 6 1 0 0.858502 -2.592618 0.605419 7 6 0 1.512891 0.724649 -0.220900 8 1 0 2.119552 1.173711 -1.013485 9 6 0 1.522654 -0.743599 -0.210271 10 1 0 2.171484 -1.195474 -0.967063 11 6 0 -2.247698 -0.646963 -0.433874 12 1 0 -1.475318 -1.242922 -0.903762 13 1 0 -3.020756 -1.242831 0.030849 14 6 0 -2.240354 0.680391 -0.428739 15 1 0 -3.006773 1.281168 0.040644 16 1 0 -1.461084 1.271335 -0.893517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080143 0.000000 3 H 1.081402 1.804363 0.000000 4 C 3.010842 4.090330 2.811001 0.000000 5 H 2.811118 3.848804 2.236983 1.081498 0.000000 6 H 4.090231 5.169362 3.848573 1.080135 1.804516 7 C 1.335403 2.127317 2.134478 2.490696 2.799510 8 H 2.112128 2.479696 3.097901 3.404821 3.858499 9 C 2.490656 3.480697 2.799482 1.335396 2.134502 10 H 3.404703 4.288958 3.858459 2.112124 3.097955 11 C 3.912890 4.599594 3.568780 3.362161 3.061826 12 H 3.907781 4.725982 3.733554 2.774506 2.822832 13 H 4.776887 5.478859 4.252989 3.898930 3.465093 14 C 3.365030 3.782045 3.126478 3.912790 3.514190 15 H 3.903405 4.121617 3.529403 4.776884 4.202768 16 H 2.777570 3.058106 2.885565 3.909275 3.687760 6 7 8 9 10 6 H 0.000000 7 C 3.480703 0.000000 8 H 4.289095 1.094479 0.000000 9 C 2.127280 1.468319 2.162757 0.000000 10 H 2.479644 2.162724 2.370209 1.094489 0.000000 11 C 3.809749 4.008579 4.766936 3.778213 4.484900 12 H 3.089664 3.642393 4.333041 3.117385 3.647660 13 H 4.147373 4.948566 5.775212 4.577111 5.287478 14 C 4.624390 3.759256 4.426519 4.029355 4.824208 15 H 5.501413 4.561303 5.234686 4.967731 5.827828 16 H 4.749466 3.097710 3.583975 3.664625 4.391595 11 12 13 14 15 11 C 0.000000 12 H 1.082836 0.000000 13 H 1.081038 1.806067 0.000000 14 C 1.327384 2.123690 2.125801 0.000000 15 H 2.125806 3.099724 2.524056 1.081042 0.000000 16 H 2.123653 2.514318 3.099687 1.082818 1.806075 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): 4.1109347 2.0221101 1.5167662 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 133.3349694895 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000017 0.000000 0.000007 Rot= 1.000000 -0.000001 0.000005 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714670465654E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-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 0.000127454 0.000002818 -0.000017003 2 1 0.000006620 0.000000199 -0.000005140 3 1 0.000013662 0.000000756 0.000001085 4 6 0.000086381 0.000001235 -0.000041516 5 1 -0.000006590 0.000000004 -0.000015816 6 1 0.000011611 0.000000160 0.000000661 7 6 0.000151646 -0.000001726 0.000006313 8 1 0.000010292 -0.000000616 -0.000001616 9 6 0.000219806 -0.000001247 0.000069366 10 1 0.000032540 -0.000000006 0.000018292 11 6 -0.000289880 -0.000002563 -0.000022753 12 1 -0.000001524 0.000001151 0.000042730 13 1 -0.000049042 0.000001893 -0.000049823 14 6 -0.000269159 0.000001253 0.000011092 15 1 -0.000045722 -0.000001280 -0.000044343 16 1 0.000001903 -0.000002030 0.000048471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289880 RMS 0.000075601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000310 Magnitude of corrector gradient = 0.0005258877 Magnitude of analytic gradient = 0.0005237820 Magnitude of difference = 0.0000104265 Angle between gradients (degrees)= 1.1148 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000908 at pt 128 Maximum DWI gradient std dev = 0.932049946 at pt 111 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28285 NET REACTION COORDINATE UP TO THIS POINT = 10.59386 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853610 1.497692 0.638243 2 1 0 0.870581 2.576947 0.597068 3 1 0 0.242427 1.111995 1.442697 4 6 0 0.828499 -1.513184 0.624327 5 1 0 0.156842 -1.124092 1.377612 6 1 0 0.868522 -2.592465 0.606756 7 6 0 1.522464 0.724529 -0.220894 8 1 0 2.125246 1.173142 -1.016718 9 6 0 1.537943 -0.743662 -0.205067 10 1 0 2.199593 -1.195546 -0.950861 11 6 0 -2.267523 -0.647036 -0.435999 12 1 0 -1.478000 -1.243170 -0.877782 13 1 0 -3.059463 -1.242677 -0.002162 14 6 0 -2.258471 0.680288 -0.428096 15 1 0 -3.042244 1.281293 0.012871 16 1 0 -1.460414 1.270926 -0.862104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080174 0.000000 3 H 1.081412 1.804370 0.000000 4 C 3.011012 4.090439 2.811543 0.000000 5 H 2.811743 3.849203 2.238671 1.081644 0.000000 6 H 4.090305 5.169422 3.848872 1.080166 1.804668 7 C 1.335389 2.127315 2.134517 2.490651 2.799562 8 H 2.112176 2.479750 3.097978 3.404545 3.858071 9 C 2.490612 3.480695 2.799455 1.335429 2.134722 10 H 3.404475 4.288830 3.858026 2.112347 3.098342 11 C 3.936410 4.616167 3.594932 3.385241 3.065015 12 H 3.904748 4.720627 3.727103 2.765715 2.788134 13 H 4.819946 5.513062 4.305180 3.947393 3.501779 14 C 3.389731 3.799901 3.152892 3.930433 3.514272 15 H 3.951657 4.162957 3.586380 4.813069 4.228776 16 H 2.767159 3.044407 2.870023 3.898701 3.656222 6 7 8 9 10 6 H 0.000000 7 C 3.480674 0.000000 8 H 4.288918 1.094502 0.000000 9 C 2.127265 1.468357 2.162831 0.000000 10 H 2.479779 2.162878 2.370769 1.094618 0.000000 11 C 3.834946 4.036269 4.790272 3.813691 4.530019 12 H 3.087169 3.647756 4.340651 3.130170 3.678627 13 H 4.197830 4.991172 5.809192 4.628858 5.344148 14 C 4.643266 3.786867 4.450433 4.060805 4.864809 15 H 5.536496 4.604475 5.270171 5.012589 5.877105 16 H 4.744184 3.099558 3.590324 3.671567 4.414410 11 12 13 14 15 11 C 0.000000 12 H 1.083465 0.000000 13 H 1.081745 1.807689 0.000000 14 C 1.327379 2.123922 2.126218 0.000000 15 H 2.126059 3.100490 2.524073 1.081646 0.000000 16 H 2.124045 2.514206 3.100751 1.083564 1.807726 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): 4.1199371 1.9928057 1.4989900 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 133.1450548137 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000421 0.000004 -0.000062 Rot= 1.000000 0.000024 0.000226 -0.000010 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714163489128E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-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=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=8.44D-07 Max=5.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.07D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 0.000126646 0.000004888 -0.000001555 2 1 0.000004281 -0.000007354 -0.000004518 3 1 0.000023008 0.000004887 -0.000000084 4 6 0.000088494 0.000043382 -0.000058290 5 1 0.000033762 -0.000017900 -0.000065631 6 1 0.000007229 0.000010933 0.000007147 7 6 0.000121013 -0.000017070 -0.000018491 8 1 -0.000000856 -0.000006029 -0.000002073 9 6 0.000190956 -0.000035508 0.000094462 10 1 -0.000008588 0.000024781 0.000068540 11 6 -0.000285735 -0.000214382 -0.000017663 12 1 -0.000264047 0.000123499 0.000181009 13 1 0.000256403 0.000169766 -0.000212597 14 6 -0.000220781 0.000211458 0.000007081 15 1 0.000225192 -0.000129851 -0.000186771 16 1 -0.000296977 -0.000165498 0.000209434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296977 RMS 0.000132602 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 = 0.000000544 at pt 168 Maximum DWI gradient std dev = 0.638065299 at pt 149 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853458 1.497700 0.638231 2 1 0 0.870553 2.576945 0.597146 3 1 0 0.242315 1.112028 1.442708 4 6 0 0.828493 -1.513192 0.624403 5 1 0 0.157519 -1.124127 1.378143 6 1 0 0.868321 -2.592465 0.606713 7 6 0 1.522154 0.724525 -0.221020 8 1 0 2.124923 1.173108 -1.016853 9 6 0 1.537425 -0.743652 -0.205329 10 1 0 2.198444 -1.195499 -0.951532 11 6 0 -2.267050 -0.647037 -0.435847 12 1 0 -1.476707 -1.243273 -0.874601 13 1 0 -3.059827 -1.242561 -0.005127 14 6 0 -2.258013 0.680283 -0.427945 15 1 0 -3.042630 1.281382 0.009923 16 1 0 -1.459142 1.270811 -0.858883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080162 0.000000 3 H 1.081398 1.804339 0.000000 4 C 3.011028 4.090444 2.811585 0.000000 5 H 2.811722 3.849196 2.238694 1.081527 0.000000 6 H 4.090313 5.169419 3.848901 1.080152 1.804538 7 C 1.335390 2.127308 2.134511 2.490639 2.799475 8 H 2.112176 2.479757 3.097965 3.404506 3.857975 9 C 2.490595 3.480668 2.799444 1.335378 2.134546 10 H 3.404358 4.288710 3.857915 2.112171 3.098040 11 C 3.935875 4.615808 3.594467 3.384780 3.065405 12 H 3.902726 4.719082 3.724568 2.762936 2.785632 13 H 4.820451 5.513551 4.306328 3.948238 3.504109 14 C 3.389123 3.799481 3.152362 3.930050 3.514633 15 H 3.952350 4.163690 3.587815 4.813816 4.230775 16 H 2.764227 3.041954 2.866617 3.896676 3.654259 6 7 8 9 10 6 H 0.000000 7 C 3.480669 0.000000 8 H 4.288887 1.094490 0.000000 9 C 2.127257 1.468340 2.162797 0.000000 10 H 2.479691 2.162755 2.370648 1.094500 0.000000 11 C 3.834341 4.035517 4.789564 3.812676 4.528507 12 H 3.084440 3.645897 4.339456 3.127705 3.676267 13 H 4.198445 4.991051 5.808673 4.628577 5.342969 14 C 4.642775 3.786085 4.449699 4.059864 4.863406 15 H 5.537002 4.604420 5.269687 5.012385 5.876070 16 H 4.742357 3.097325 3.588875 3.669415 4.412392 11 12 13 14 15 11 C 0.000000 12 H 1.082887 0.000000 13 H 1.081048 1.806172 0.000000 14 C 1.327375 2.123679 2.125797 0.000000 15 H 2.125803 3.099739 2.524047 1.081051 0.000000 16 H 2.123632 2.514194 3.099699 1.082878 1.806204 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): 4.1201596 1.9936102 1.4994143 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 133.1571583692 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000014 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714153283825E-01 A.U. after 9 cycles NFock= 8 Conv=0.10D-07 -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 0.000134534 0.000004766 -0.000001697 2 1 0.000005562 0.000000289 -0.000005262 3 1 0.000019161 0.000001138 0.000006139 4 6 0.000078391 0.000001652 -0.000034904 5 1 -0.000008426 -0.000000015 -0.000016654 6 1 0.000012286 0.000000270 0.000002579 7 6 0.000115513 -0.000002022 -0.000010122 8 1 0.000002418 -0.000000933 -0.000006783 9 6 0.000207830 -0.000000509 0.000075162 10 1 0.000032643 0.000000199 0.000020079 11 6 -0.000271100 -0.000003460 -0.000035461 12 1 -0.000005484 0.000000539 0.000034639 13 1 -0.000042497 0.000001704 -0.000044819 14 6 -0.000242237 -0.000000631 0.000011692 15 1 -0.000037870 -0.000000930 -0.000037184 16 1 -0.000000724 -0.000002057 0.000042597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271100 RMS 0.000069753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000214 Magnitude of corrector gradient = 0.0004845693 Magnitude of analytic gradient = 0.0004832613 Magnitude of difference = 0.0000081630 Angle between gradients (degrees)= 0.9540 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000654 at pt 128 Maximum DWI gradient std dev = 0.908972953 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28278 NET REACTION COORDINATE UP TO THIS POINT = 10.87665 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863951 1.498143 0.638689 2 1 0 0.874811 2.577293 0.592106 3 1 0 0.262476 1.113210 1.450840 4 6 0 0.833804 -1.513036 0.621818 5 1 0 0.147451 -1.124013 1.361909 6 1 0 0.879812 -2.592188 0.610000 7 6 0 1.529474 0.724375 -0.222469 8 1 0 2.123100 1.172163 -1.025684 9 6 0 1.553139 -0.743656 -0.199124 10 1 0 2.229589 -1.195361 -0.931732 11 6 0 -2.286948 -0.647241 -0.439086 12 1 0 -1.482428 -1.243885 -0.851995 13 1 0 -3.096434 -1.242304 -0.038254 14 6 0 -2.275311 0.680029 -0.427010 15 1 0 -3.074306 1.281557 -0.015304 16 1 0 -1.459772 1.270029 -0.828090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080209 0.000000 3 H 1.081450 1.804416 0.000000 4 C 3.011378 4.090643 2.812625 0.000000 5 H 2.812850 3.849846 2.241942 1.081736 0.000000 6 H 4.090463 5.169514 3.849427 1.080197 1.804787 7 C 1.335377 2.127304 2.134582 2.490539 2.799424 8 H 2.112311 2.479891 3.098155 3.403945 3.856969 9 C 2.490496 3.480642 2.799311 1.335416 2.134819 10 H 3.403844 4.288405 3.856901 2.112499 3.098577 11 C 3.961369 4.632246 3.629129 3.407963 3.065484 12 H 3.904658 4.716292 3.728759 2.758532 2.751772 13 H 4.863430 5.545941 4.364416 3.994466 3.535144 14 C 3.414673 3.815950 3.186586 3.946666 3.510638 15 H 3.998061 4.200406 3.648566 4.846545 4.250083 16 H 2.757384 3.029220 2.860813 3.886924 3.620870 6 7 8 9 10 6 H 0.000000 7 C 3.480611 0.000000 8 H 4.288539 1.094560 0.000000 9 C 2.127234 1.468406 2.162965 0.000000 10 H 2.479912 2.163007 2.371779 1.094686 0.000000 11 C 3.861576 4.061198 4.806543 3.848785 4.576270 12 H 3.087965 3.652657 4.343650 3.145018 3.713191 13 H 4.248876 5.029989 5.835084 4.679002 5.400651 14 C 4.662359 3.810537 4.466165 4.090946 4.905707 15 H 5.570633 4.642000 5.295835 5.054555 5.925054 16 H 4.739037 3.098404 3.589651 3.678064 4.438499 11 12 13 14 15 11 C 0.000000 12 H 1.083388 0.000000 13 H 1.081681 1.807537 0.000000 14 C 1.327377 2.123846 2.126203 0.000000 15 H 2.125980 3.100320 2.524062 1.081541 0.000000 16 H 2.124022 2.514130 3.100697 1.083544 1.807616 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): 4.1275824 1.9653460 1.4823472 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 132.9680415453 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000392 0.000004 -0.000058 Rot= 1.000000 0.000036 0.000193 -0.000014 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713684151647E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=1.37D-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=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.41D-07 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=9.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.46D-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 0.000132341 0.000002711 0.000020046 2 1 0.000000068 -0.000016989 -0.000001275 3 1 0.000046695 0.000016233 -0.000017042 4 6 0.000074191 0.000053788 -0.000053822 5 1 0.000052950 -0.000029663 -0.000091965 6 1 0.000004473 0.000020731 0.000012968 7 6 0.000085804 -0.000022717 -0.000046516 8 1 -0.000025373 -0.000020689 0.000011745 9 6 0.000187586 -0.000034521 0.000101374 10 1 -0.000028169 0.000041174 0.000094345 11 6 -0.000275009 -0.000177356 -0.000029402 12 1 -0.000224030 0.000094358 0.000138851 13 1 0.000232857 0.000156698 -0.000178971 14 6 -0.000183140 0.000170524 0.000007997 15 1 0.000189015 -0.000100201 -0.000144629 16 1 -0.000270260 -0.000154082 0.000176297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275009 RMS 0.000118027 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 = 0.000000425 at pt 182 Maximum DWI gradient std dev = 0.599508526 at pt 165 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863793 1.498158 0.638629 2 1 0 0.874779 2.577281 0.592169 3 1 0 0.262262 1.113276 1.450672 4 6 0 0.833818 -1.513053 0.621861 5 1 0 0.148100 -1.124082 1.362306 6 1 0 0.879617 -2.592182 0.609949 7 6 0 1.529258 0.724360 -0.222539 8 1 0 2.122966 1.172072 -1.025648 9 6 0 1.552703 -0.743637 -0.199338 10 1 0 2.228573 -1.195259 -0.932264 11 6 0 -2.286565 -0.647237 -0.438950 12 1 0 -1.481412 -1.244025 -0.849185 13 1 0 -3.096703 -1.242141 -0.040888 14 6 0 -2.274941 0.680024 -0.426863 15 1 0 -3.074590 1.281686 -0.017893 16 1 0 -1.458771 1.269872 -0.825211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 H 1.081382 1.804305 0.000000 4 C 3.011407 4.090647 2.812686 0.000000 5 H 2.812840 3.849839 2.242010 1.081557 0.000000 6 H 4.090470 5.169496 3.849462 1.080166 1.804571 7 C 1.335371 2.127300 2.134518 2.490516 2.799298 8 H 2.112266 2.479902 3.098038 3.403835 3.856779 9 C 2.490468 3.480598 2.799267 1.335353 2.134568 10 H 3.403648 4.288206 3.856695 2.112260 3.098142 11 C 3.960890 4.631935 3.628580 3.407601 3.065859 12 H 3.902966 4.715031 3.726474 2.756201 2.749616 13 H 4.863796 5.546298 4.365248 3.995200 3.537179 14 C 3.414128 3.815593 3.185944 3.946364 3.510990 15 H 3.998593 4.200983 3.649607 4.847216 4.251870 16 H 2.754859 3.027168 2.857643 3.885184 3.619155 6 7 8 9 10 6 H 0.000000 7 C 3.480592 0.000000 8 H 4.288438 1.094496 0.000000 9 C 2.127230 1.468368 2.162853 0.000000 10 H 2.479818 2.162797 2.371525 1.094506 0.000000 11 C 3.861050 4.060617 4.806045 3.847945 4.574949 12 H 3.085622 3.651213 4.342834 3.143015 3.711236 13 H 4.249391 5.029875 5.834649 4.678739 5.399567 14 C 4.661925 3.809940 4.465674 4.090164 4.904463 15 H 5.571068 4.641972 5.295487 5.054374 5.924093 16 H 4.737426 3.096630 3.588675 3.676264 4.436760 11 12 13 14 15 11 C 0.000000 12 H 1.082921 0.000000 13 H 1.081059 1.806243 0.000000 14 C 1.327368 2.123678 2.125791 0.000000 15 H 2.125799 3.099754 2.524029 1.081061 0.000000 16 H 2.123617 2.514113 3.099709 1.082929 1.806315 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): 4.1278563 1.9660036 1.4826859 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 132.9790613364 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000011 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713676638298E-01 A.U. after 9 cycles NFock= 8 Conv=0.94D-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 0.000143778 0.000008247 0.000013069 2 1 0.000003938 0.000000443 -0.000005997 3 1 0.000026233 0.000001870 0.000011998 4 6 0.000064886 0.000001812 -0.000033318 5 1 -0.000012278 -0.000000171 -0.000019462 6 1 0.000013169 0.000000426 0.000004795 7 6 0.000073620 -0.000002664 -0.000030939 8 1 -0.000007273 -0.000001574 -0.000013192 9 6 0.000201708 0.000000865 0.000087049 10 1 0.000034804 0.000000653 0.000023880 11 6 -0.000252872 -0.000004930 -0.000049106 12 1 -0.000008183 -0.000000309 0.000027273 13 1 -0.000037670 0.000001588 -0.000041166 14 6 -0.000211462 -0.000003488 0.000017161 15 1 -0.000031031 -0.000000462 -0.000030455 16 1 -0.000001367 -0.000002307 0.000038409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252872 RMS 0.000065066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000134 Magnitude of corrector gradient = 0.0004515756 Magnitude of analytic gradient = 0.0004507888 Magnitude of difference = 0.0000059145 Angle between gradients (degrees)= 0.7444 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 170 Maximum DWI gradient std dev = 0.859972909 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28253 NET REACTION COORDINATE UP TO THIS POINT = 11.15918 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875499 1.498946 0.640276 2 1 0 0.877517 2.577838 0.586033 3 1 0 0.290438 1.115292 1.465055 4 6 0 0.838098 -1.512869 0.619179 5 1 0 0.133427 -1.124132 1.342218 6 1 0 0.892425 -2.591734 0.615543 7 6 0 1.533321 0.724151 -0.225857 8 1 0 2.111246 1.170434 -1.041424 9 6 0 1.568614 -0.743519 -0.191830 10 1 0 2.263462 -1.194633 -0.907542 11 6 0 -2.305757 -0.647636 -0.443406 12 1 0 -1.489596 -1.245232 -0.831039 13 1 0 -3.130568 -1.241655 -0.073675 14 6 0 -2.290273 0.679531 -0.425282 15 1 0 -3.101132 1.281994 -0.039250 16 1 0 -1.459418 1.268436 -0.795227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080256 0.000000 3 H 1.081549 1.804545 0.000000 4 C 3.012122 4.091031 2.814724 0.000000 5 H 2.814948 3.850983 2.248279 1.081880 0.000000 6 H 4.090790 5.169678 3.850468 1.080238 1.804991 7 C 1.335374 2.127298 2.134697 2.490317 2.799055 8 H 2.112607 2.480220 3.098520 3.402738 3.854679 9 C 2.490273 3.480531 2.798961 1.335398 2.134931 10 H 3.402580 4.287557 3.854581 2.112774 3.098942 11 C 3.987803 4.647221 3.672923 3.429510 3.060249 12 H 3.910109 4.714571 3.743346 2.755525 2.715128 13 H 4.906036 5.575705 4.430143 4.037810 3.559807 14 C 3.439326 3.828998 3.228518 3.960331 3.500226 15 H 4.040101 4.230821 3.713956 4.874661 4.261487 16 H 2.750571 3.013914 2.862572 3.874890 3.581927 6 7 8 9 10 6 H 0.000000 7 C 3.480488 0.000000 8 H 4.287771 1.094677 0.000000 9 C 2.127201 1.468489 2.163210 0.000000 10 H 2.480207 2.163223 2.373739 1.094788 0.000000 11 C 3.889635 4.082603 4.813826 3.883714 4.625191 12 H 3.095108 3.658243 4.341171 3.164325 3.754179 13 H 4.299094 5.063537 5.850755 4.726987 5.458306 14 C 4.681246 3.829051 4.471464 4.119536 4.947885 15 H 5.602055 4.671634 5.309020 5.092398 5.972143 16 H 4.735224 3.094658 3.580483 3.685244 4.465328 11 12 13 14 15 11 C 0.000000 12 H 1.083281 0.000000 13 H 1.081606 1.807319 0.000000 14 C 1.327381 2.123778 2.126189 0.000000 15 H 2.125897 3.100137 2.524056 1.081423 0.000000 16 H 2.124005 2.514104 3.100635 1.083507 1.807460 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): 4.1334879 1.9401811 1.4671183 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 132.8004296727 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000343 0.000003 -0.000051 Rot= 1.000000 0.000051 0.000157 -0.000018 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713222552540E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.40D-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=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.96D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.38D-07 Max=5.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.71D-08 Max=9.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.42D-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 0.000145788 -0.000014210 0.000038777 2 1 -0.000007051 -0.000035777 0.000005788 3 1 0.000093865 0.000040090 -0.000064689 4 6 0.000054961 0.000070891 -0.000052893 5 1 0.000088107 -0.000050225 -0.000136283 6 1 -0.000000854 0.000038865 0.000021392 7 6 0.000044445 -0.000020639 -0.000075597 8 1 -0.000071868 -0.000051945 0.000053918 9 6 0.000193902 -0.000029427 0.000110606 10 1 -0.000062207 0.000069741 0.000137216 11 6 -0.000269207 -0.000130118 -0.000043795 12 1 -0.000175144 0.000062417 0.000098219 13 1 0.000200338 0.000142265 -0.000147771 14 6 -0.000143606 0.000117461 0.000013881 15 1 0.000143586 -0.000067909 -0.000104124 16 1 -0.000235055 -0.000141480 0.000145355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269207 RMS 0.000108260 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 = 0.000000385 at pt 44 Maximum DWI gradient std dev = 0.498518821 at pt 167 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28218 NET REACTION COORDINATE UP TO THIS POINT = 11.44135 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887876 1.500250 0.642835 2 1 0 0.878182 2.578616 0.578758 3 1 0 0.326269 1.118672 1.484909 4 6 0 0.840911 -1.512772 0.616234 5 1 0 0.114332 -1.124788 1.317959 6 1 0 0.905877 -2.591080 0.623375 7 6 0 1.533384 0.723799 -0.231044 8 1 0 2.088754 1.167485 -1.063748 9 6 0 1.583863 -0.743161 -0.183089 10 1 0 2.300722 -1.192887 -0.877843 11 6 0 -2.323093 -0.648244 -0.448919 12 1 0 -1.498975 -1.247368 -0.816489 13 1 0 -3.160848 -1.240581 -0.106910 14 6 0 -2.302319 0.678729 -0.422717 15 1 0 -3.121359 1.282674 -0.057154 16 1 0 -1.458485 1.265903 -0.764796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080312 0.000000 3 H 1.081708 1.804758 0.000000 4 C 3.013506 4.091730 2.818501 0.000000 5 H 2.818686 3.852933 2.259625 1.082065 0.000000 6 H 4.091416 5.169963 3.852329 1.080286 1.805270 7 C 1.335373 2.127303 2.134841 2.489910 2.798284 8 H 2.113118 2.480848 3.099095 3.400476 3.850375 9 C 2.489868 3.480316 2.798246 1.335364 2.135018 10 H 3.400233 4.285971 3.850242 2.113207 3.099433 11 C 4.014757 4.660140 3.725695 3.448606 3.047950 12 H 3.921235 4.715479 3.771749 2.756483 2.678367 13 H 4.946355 5.600908 4.501105 4.075671 3.573579 14 C 3.462317 3.837722 3.277508 3.970137 3.481785 15 H 4.075694 4.252079 3.780343 4.895667 4.261046 16 H 2.746225 2.998060 2.875447 3.862059 3.539354 6 7 8 9 10 6 H 0.000000 7 C 3.480262 0.000000 8 H 4.286303 1.094847 0.000000 9 C 2.127170 1.468612 2.163572 0.000000 10 H 2.480764 2.163525 2.377151 1.094908 0.000000 11 C 3.917994 4.099072 4.810331 3.917140 4.675498 12 H 3.108389 3.663802 4.331796 3.187367 3.800583 13 H 4.346886 5.090187 5.854284 4.771321 5.515918 14 C 4.698774 3.840753 4.464452 4.145069 4.989797 15 H 5.629185 4.691398 5.307710 5.124352 6.016718 16 H 4.732182 3.087077 3.561175 3.691964 4.493336 11 12 13 14 15 11 C 0.000000 12 H 1.083157 0.000000 13 H 1.081511 1.807033 0.000000 14 C 1.327394 2.123739 2.126160 0.000000 15 H 2.125829 3.099973 2.524055 1.081302 0.000000 16 H 2.123978 2.514129 3.100535 1.083443 1.807260 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): 4.1375794 1.9186080 1.4540269 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 132.6520199299 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000270 0.000002 -0.000040 Rot= 1.000000 0.000068 0.000126 -0.000020 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712745644579E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.98D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.36D-07 Max=5.62D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.70D-08 Max=9.24D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.36D-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 0.000169177 -0.000046695 0.000050688 2 1 -0.000015909 -0.000062390 0.000017002 3 1 0.000160663 0.000075372 -0.000144781 4 6 0.000033018 0.000090793 -0.000054282 5 1 0.000137451 -0.000077553 -0.000191767 6 1 -0.000008743 0.000064042 0.000031188 7 6 -0.000000918 -0.000008010 -0.000099303 8 1 -0.000136915 -0.000098763 0.000126985 9 6 0.000208112 -0.000017745 0.000119590 10 1 -0.000109119 0.000107872 0.000190757 11 6 -0.000266536 -0.000072255 -0.000062812 12 1 -0.000122189 0.000032160 0.000061152 13 1 0.000155168 0.000122223 -0.000117926 14 6 -0.000108771 0.000051573 0.000025443 15 1 0.000093221 -0.000037423 -0.000067228 16 1 -0.000187709 -0.000123202 0.000115294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266536 RMS 0.000110686 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 = 0.000000449 at pt 37 Maximum DWI gradient std dev = 0.446214966 at pt 168 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28230 NET REACTION COORDINATE UP TO THIS POINT = 11.72366 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900646 1.502141 0.645905 2 1 0 0.877134 2.579617 0.570691 3 1 0 0.367937 1.123633 1.508089 4 6 0 0.842430 -1.512863 0.613012 5 1 0 0.091975 -1.126337 1.290234 6 1 0 0.919484 -2.590250 0.632855 7 6 0 1.530115 0.723262 -0.237425 8 1 0 2.057657 1.162947 -1.090288 9 6 0 1.598273 -0.742512 -0.173288 10 1 0 2.339223 -1.189709 -0.844096 11 6 0 -2.338702 -0.649029 -0.455382 12 1 0 -1.509762 -1.250283 -0.808008 13 1 0 -3.187480 -1.238976 -0.137571 14 6 0 -2.311294 0.677607 -0.419331 15 1 0 -3.135379 1.283608 -0.069109 16 1 0 -1.456390 1.262349 -0.737006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080354 0.000000 3 H 1.081855 1.804962 0.000000 4 C 3.015746 4.092846 2.824432 0.000000 5 H 2.824537 3.855946 2.277275 1.082227 0.000000 6 H 4.092455 5.170414 3.855277 1.080321 1.805535 7 C 1.335349 2.127320 2.134894 2.489258 2.796963 8 H 2.113786 2.481821 3.099720 3.396758 3.843385 9 C 2.489223 3.479956 2.797008 1.335292 2.134983 10 H 3.396420 4.283357 3.843214 2.113760 3.099920 11 C 4.041503 4.671037 3.784632 3.465151 3.030377 12 H 3.936975 4.718710 3.811238 2.760625 2.642639 13 H 4.984008 5.621778 4.575053 4.108353 3.578567 14 C 3.482979 3.842377 3.330490 3.976162 3.457243 15 H 4.104692 4.264885 3.845305 4.910041 4.251054 16 H 2.743276 2.981711 2.896181 3.848236 3.494704 6 7 8 9 10 6 H 0.000000 7 C 3.479887 0.000000 8 H 4.283824 1.094988 0.000000 9 C 2.127147 1.468759 2.163955 0.000000 10 H 2.481645 2.163831 2.382201 1.094978 0.000000 11 C 3.945678 4.110770 4.797326 3.948175 4.725084 12 H 3.126153 3.668964 4.316230 3.212566 3.849630 13 H 4.391656 5.110386 5.847082 4.811568 5.571898 14 C 4.714224 3.845984 4.446737 4.166772 5.029374 15 H 5.651676 4.702037 5.293863 5.150095 6.057158 16 H 4.729039 3.075615 3.533158 3.697054 4.520036 11 12 13 14 15 11 C 0.000000 12 H 1.083048 0.000000 13 H 1.081418 1.806752 0.000000 14 C 1.327409 2.123743 2.126119 0.000000 15 H 2.125791 3.099872 2.524051 1.081207 0.000000 16 H 2.123948 2.514202 3.100423 1.083376 1.807082 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): 4.1401702 1.9008030 1.4431256 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 132.5262498870 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000204 0.000000 -0.000036 Rot= 1.000000 0.000078 0.000091 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712223053318E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.99D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.33D-07 Max=5.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.69D-08 Max=8.52D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199099 -0.000078413 0.000053819 2 1 -0.000022345 -0.000084879 0.000027890 3 1 0.000218579 0.000107189 -0.000224339 4 6 0.000014088 0.000101601 -0.000055740 5 1 0.000178284 -0.000098991 -0.000231423 6 1 -0.000015761 0.000084977 0.000038225 7 6 -0.000044509 0.000010681 -0.000111387 8 1 -0.000194139 -0.000141579 0.000201196 9 6 0.000221598 -0.000001008 0.000126963 10 1 -0.000148366 0.000138549 0.000229898 11 6 -0.000266262 -0.000017126 -0.000086111 12 1 -0.000079252 0.000010687 0.000032520 13 1 0.000109672 0.000101206 -0.000093209 14 6 -0.000082097 -0.000013484 0.000040451 15 1 0.000051785 -0.000015786 -0.000038673 16 1 -0.000140375 -0.000103622 0.000089919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266262 RMS 0.000122898 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 = 0.000000603 at pt 35 Maximum DWI gradient std dev = 0.439741085 at pt 154 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28277 NET REACTION COORDINATE UP TO THIS POINT = 12.00642 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913636 1.504632 0.649083 2 1 0 0.875083 2.580823 0.562295 3 1 0 0.413336 1.130220 1.532332 4 6 0 0.843155 -1.513212 0.609623 5 1 0 0.068396 -1.128938 1.260433 6 1 0 0.932861 -2.589287 0.643308 7 6 0 1.524474 0.722514 -0.244309 8 1 0 2.020785 1.156709 -1.118549 9 6 0 1.611642 -0.741555 -0.162827 10 1 0 2.377273 -1.184948 -0.807949 11 6 0 -2.352981 -0.649939 -0.462607 12 1 0 -1.521764 -1.253818 -0.804994 13 1 0 -3.211231 -1.236844 -0.165525 14 6 0 -2.317831 0.676176 -0.415294 15 1 0 -3.144405 1.284709 -0.075663 16 1 0 -1.453414 1.257845 -0.712002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080372 0.000000 3 H 1.081949 1.805112 0.000000 4 C 3.018925 4.094432 2.832643 0.000000 5 H 2.832644 3.860112 2.301458 1.082345 0.000000 6 H 4.093968 5.171067 3.859404 1.080333 1.805757 7 C 1.335283 2.127352 2.134785 2.488346 2.795047 8 H 2.114557 2.483136 3.100284 3.391440 3.833478 9 C 2.488326 3.479441 2.795182 1.335180 2.134793 10 H 3.391020 4.279623 3.833271 2.114423 3.100363 11 C 4.068024 4.680667 3.847240 3.479971 3.010212 12 H 3.956584 4.724280 3.858930 2.767899 2.609634 13 H 5.019343 5.639350 4.650075 4.137061 3.577842 14 C 3.501659 3.844224 3.385066 3.979410 3.429369 15 H 4.128114 4.271204 3.907305 4.919209 4.234730 16 H 2.741602 2.965805 2.921999 3.834015 3.450092 6 7 8 9 10 6 H 0.000000 7 C 3.479353 0.000000 8 H 4.280211 1.095055 0.000000 9 C 2.127137 1.468923 2.164303 0.000000 10 H 2.482870 2.164109 2.388915 1.094976 0.000000 11 C 3.972515 4.118973 4.777454 3.976996 4.772923 12 H 3.147418 3.674210 4.296348 3.239294 3.899646 13 H 4.433600 5.125641 5.831924 4.848239 5.625546 14 C 4.727672 3.846386 4.421432 4.185027 5.065763 15 H 5.669997 4.705628 5.270976 5.170428 6.092978 16 H 4.725632 3.061557 3.499366 3.700508 4.544293 11 12 13 14 15 11 C 0.000000 12 H 1.082968 0.000000 13 H 1.081345 1.806517 0.000000 14 C 1.327424 2.123785 2.126075 0.000000 15 H 2.125780 3.099839 2.524039 1.081151 0.000000 16 H 2.123925 2.514312 3.100328 1.083324 1.806959 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): 4.1416421 1.8859085 1.4338832 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 132.4183101521 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000152 -0.000002 -0.000036 Rot= 1.000000 0.000080 0.000060 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.711645049826E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.44D-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=1.96D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.00D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.28D-07 Max=5.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.20D-07 Max=8.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.67D-08 Max=7.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.11D-09 Max=1.14D-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 0.000228331 -0.000097828 0.000049315 2 1 -0.000024648 -0.000097603 0.000035665 3 1 0.000251747 0.000127456 -0.000282481 4 6 0.000001315 0.000101900 -0.000057196 5 1 0.000202968 -0.000110239 -0.000247531 6 1 -0.000020541 0.000096809 0.000041209 7 6 -0.000080595 0.000028262 -0.000112853 8 1 -0.000228669 -0.000169432 0.000257245 9 6 0.000227569 0.000015384 0.000133029 10 1 -0.000173277 0.000155539 0.000247366 11 6 -0.000265850 0.000027324 -0.000109969 12 1 -0.000051986 -0.000000591 0.000013497 13 1 0.000072317 0.000083031 -0.000075626 14 6 -0.000062698 -0.000068883 0.000056443 15 1 0.000025395 -0.000004535 -0.000019653 16 1 -0.000101379 -0.000086593 0.000071543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282481 RMS 0.000134405 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 = 0.000000717 at pt 31 Maximum DWI gradient std dev = 0.446720059 at pt 138 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28309 NET REACTION COORDINATE UP TO THIS POINT = 12.28951 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926878 1.507729 0.652100 2 1 0 0.872824 2.582265 0.553904 3 1 0 0.460913 1.138387 1.556079 4 6 0 0.843590 -1.513820 0.606248 5 1 0 0.045274 -1.132542 1.229910 6 1 0 0.945844 -2.588221 0.654241 7 6 0 1.517385 0.721573 -0.251202 8 1 0 1.980571 1.148857 -1.146754 9 6 0 1.623955 -0.740303 -0.152046 10 1 0 2.413711 -1.178695 -0.770850 11 6 0 -2.366569 -0.650954 -0.470560 12 1 0 -1.534860 -1.257871 -0.806145 13 1 0 -3.233395 -1.234201 -0.191869 14 6 0 -2.322672 0.674409 -0.410695 15 1 0 -3.149934 1.285876 -0.078149 16 1 0 -1.449658 1.252399 -0.688777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080367 0.000000 3 H 1.081996 1.805217 0.000000 4 C 3.023044 4.096524 2.843030 0.000000 5 H 2.842907 3.865439 2.331579 1.082422 0.000000 6 H 4.095994 5.171975 3.864722 1.080323 1.805941 7 C 1.335176 2.127400 2.134510 2.487208 2.792588 8 H 2.115404 2.484754 3.100770 3.384610 3.820823 9 C 2.487210 3.478796 2.792817 1.335030 2.134452 10 H 3.384129 4.274825 3.820587 2.115179 3.100752 11 C 4.094761 4.690085 3.911989 3.494163 2.990068 12 H 3.979343 4.732158 3.912194 2.778019 2.580320 13 H 5.053546 5.655318 4.725718 4.163770 3.575116 14 C 3.519024 3.844680 3.439741 3.980921 3.400562 15 H 4.147635 4.273488 3.966191 4.924929 4.215343 16 H 2.740632 2.950716 2.950027 3.819429 3.406482 6 7 8 9 10 6 H 0.000000 7 C 3.478682 0.000000 8 H 4.275511 1.095045 0.000000 9 C 2.127142 1.469106 2.164612 0.000000 10 H 2.484408 2.164360 2.397168 1.094907 0.000000 11 C 3.998782 4.125172 4.753334 4.004212 4.818688 12 H 3.171191 3.679994 4.273945 3.267083 3.949522 13 H 4.473847 5.137945 5.811730 4.882557 5.676980 14 C 4.739413 3.843657 4.391445 4.200496 5.098728 15 H 5.685105 4.704493 5.242402 5.186605 6.124385 16 H 4.721492 3.045750 3.462215 3.702166 4.565367 11 12 13 14 15 11 C 0.000000 12 H 1.082915 0.000000 13 H 1.081311 1.806354 0.000000 14 C 1.327440 2.123848 2.126051 0.000000 15 H 2.125784 3.099853 2.524022 1.081130 0.000000 16 H 2.123934 2.514456 3.100292 1.083308 1.806911 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): 4.1423063 1.8728561 1.4256552 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 132.3214432764 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000114 -0.000004 -0.000039 Rot= 1.000000 0.000077 0.000037 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.711025266116E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.02D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.22D-07 Max=5.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.19D-07 Max=8.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.64D-08 Max=7.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=1.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252002 -0.000105099 0.000038060 2 1 -0.000023194 -0.000100764 0.000040000 3 1 0.000260296 0.000136071 -0.000316897 4 6 -0.000004294 0.000093833 -0.000056319 5 1 0.000211013 -0.000111687 -0.000241802 6 1 -0.000022932 0.000099605 0.000040538 7 6 -0.000105578 0.000043683 -0.000104196 8 1 -0.000240168 -0.000181624 0.000292749 9 6 0.000222780 0.000029815 0.000134405 10 1 -0.000183704 0.000158997 0.000244494 11 6 -0.000266093 0.000060842 -0.000130304 12 1 -0.000039819 -0.000004272 0.000002668 13 1 0.000051427 0.000073601 -0.000066162 14 6 -0.000046762 -0.000113723 0.000070216 15 1 0.000013994 -0.000001208 -0.000008826 16 1 -0.000078968 -0.000078071 0.000061376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316897 RMS 0.000140250 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 = 0.000000764 at pt 29 Maximum DWI gradient std dev = 0.434112812 at pt 260 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28322 NET REACTION COORDINATE UP TO THIS POINT = 12.57274 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940489 1.511465 0.654785 2 1 0 0.871088 2.584042 0.545684 3 1 0 0.509601 1.148090 1.578386 4 6 0 0.844085 -1.514632 0.603074 5 1 0 0.023684 -1.136966 1.199775 6 1 0 0.958354 -2.587061 0.665336 7 6 0 1.509578 0.720487 -0.257800 8 1 0 1.938847 1.139589 -1.173803 9 6 0 1.635258 -0.738783 -0.141192 10 1 0 2.447843 -1.171188 -0.733895 11 6 0 -2.380090 -0.652095 -0.479341 12 1 0 -1.549121 -1.262461 -0.810348 13 1 0 -3.255189 -1.231010 -0.218026 14 6 0 -2.326387 0.672221 -0.405497 15 1 0 -3.153077 1.287026 -0.077724 16 1 0 -1.445106 1.245868 -0.665995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080343 0.000000 3 H 1.082009 1.805299 0.000000 4 C 3.028074 4.099165 2.855382 0.000000 5 H 2.855124 3.871928 2.366631 1.082470 0.000000 6 H 4.098578 5.173223 3.871226 1.080295 1.806103 7 C 1.335035 2.127461 2.134098 2.485909 2.789720 8 H 2.116304 2.486602 3.101187 3.376490 3.805840 9 C 2.485941 3.478063 2.790044 1.334851 2.133990 10 H 3.375970 4.269101 3.805585 2.116006 3.101096 11 C 4.122315 4.700364 3.978093 3.508689 2.971979 12 H 4.004928 4.742555 3.969276 2.790840 2.555399 13 H 5.087896 5.671335 4.802173 4.190310 3.573516 14 C 3.535676 3.844951 3.493576 3.981386 3.372371 15 H 4.164640 4.273733 4.022091 4.928496 4.195182 16 H 2.739721 2.936602 2.977867 3.804115 3.363977 6 7 8 9 10 6 H 0.000000 7 C 3.477917 0.000000 8 H 4.269862 1.094979 0.000000 9 C 2.127162 1.469307 2.164886 0.000000 10 H 2.486186 2.164589 2.406716 1.094790 0.000000 11 C 4.024871 4.130688 4.727116 4.030494 4.862426 12 H 3.196817 3.686874 4.250632 3.295798 3.998737 13 H 4.513663 5.149071 5.788891 4.915757 5.726629 14 C 4.749644 3.839111 4.359008 4.213718 5.128281 15 H 5.697767 4.700398 5.210645 5.199624 6.151722 16 H 4.715974 3.028664 3.423493 3.701743 4.582774 11 12 13 14 15 11 C 0.000000 12 H 1.082876 0.000000 13 H 1.081308 1.806240 0.000000 14 C 1.327460 2.123921 2.126054 0.000000 15 H 2.125793 3.099887 2.524007 1.081128 0.000000 16 H 2.123982 2.514632 3.100322 1.083322 1.806909 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): 4.1423479 1.8607494 1.4179074 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 132.2297002761 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000089 -0.000007 -0.000043 Rot= 1.000000 0.000068 0.000021 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.710392245383E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.02D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.14D-07 Max=5.35D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.18D-07 Max=8.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.07D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266743 -0.000105071 0.000020607 2 1 -0.000019046 -0.000096734 0.000041511 3 1 0.000250093 0.000135684 -0.000332151 4 6 -0.000004179 0.000081825 -0.000051030 5 1 0.000206495 -0.000106072 -0.000220726 6 1 -0.000023616 0.000095777 0.000037257 7 6 -0.000116686 0.000058186 -0.000085827 8 1 -0.000233533 -0.000181299 0.000311699 9 6 0.000206409 0.000041251 0.000127757 10 1 -0.000183290 0.000152159 0.000226675 11 6 -0.000265744 0.000091550 -0.000144230 12 1 -0.000035923 -0.000004269 -0.000003106 13 1 0.000044462 0.000072637 -0.000062190 14 6 -0.000032643 -0.000155936 0.000079845 15 1 0.000010945 -0.000001810 -0.000002999 16 1 -0.000070487 -0.000077878 0.000056909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332151 RMS 0.000140274 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 = 0.000000747 at pt 27 Maximum DWI gradient std dev = 0.432679712 at pt 130 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28324 NET REACTION COORDINATE UP TO THIS POINT = 12.85598 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954605 1.515894 0.657018 2 1 0 0.870596 2.586298 0.537707 3 1 0 0.558497 1.159290 1.598639 4 6 0 0.844831 -1.515537 0.600300 5 1 0 0.004341 -1.141904 1.171062 6 1 0 0.970256 -2.585787 0.676356 7 6 0 1.501676 0.719335 -0.263897 8 1 0 1.897197 1.129202 -1.198944 9 6 0 1.645554 -0.737032 -0.130497 10 1 0 2.479105 -1.162791 -0.698086 11 6 0 -2.394081 -0.653419 -0.489133 12 1 0 -1.564711 -1.267708 -0.816766 13 1 0 -3.277660 -1.227175 -0.245471 14 6 0 -2.329356 0.669461 -0.399561 15 1 0 -3.154581 1.288074 -0.075258 16 1 0 -1.439636 1.237950 -0.642245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080304 0.000000 3 H 1.081997 1.805363 0.000000 4 C 3.033949 4.102394 2.869385 0.000000 5 H 2.868996 3.879566 2.405287 1.082494 0.000000 6 H 4.101757 5.174903 3.878886 1.080255 1.806245 7 C 1.334870 2.127530 2.133585 2.484539 2.786634 8 H 2.117216 2.488573 3.101531 3.367402 3.789163 9 C 2.484606 3.477295 2.787049 1.334651 2.133439 10 H 3.366862 4.262646 3.788897 2.116858 3.101387 11 C 4.151299 4.712566 4.045049 3.524296 2.957583 12 H 4.033291 4.755909 4.028959 2.806312 2.535589 13 H 5.123572 5.688934 4.879760 4.218224 3.575664 14 C 3.552071 3.846092 3.545762 3.981130 3.345750 15 H 4.180137 4.273542 4.074980 4.930711 4.175751 16 H 2.738198 2.923611 3.003379 3.787400 3.322177 6 7 8 9 10 6 H 0.000000 7 C 3.477113 0.000000 8 H 4.263462 1.094870 0.000000 9 C 2.127190 1.469524 2.165116 0.000000 10 H 2.488098 2.164783 2.417169 1.094639 0.000000 11 C 4.051070 4.136678 4.700705 4.056385 4.904188 12 H 3.223787 3.695501 4.228007 3.325415 4.046917 13 H 4.554161 5.160551 5.765480 4.948889 5.774889 14 C 4.758326 3.833757 4.325982 4.224988 5.154372 15 H 5.708415 4.694654 5.177680 5.210125 6.175198 16 H 4.708211 3.010552 3.384699 3.698761 4.595998 11 12 13 14 15 11 C 0.000000 12 H 1.082842 0.000000 13 H 1.081332 1.806160 0.000000 14 C 1.327487 2.123997 2.126088 0.000000 15 H 2.125805 3.099926 2.524005 1.081135 0.000000 16 H 2.124073 2.514840 3.100420 1.083364 1.806938 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): 4.1418764 1.8489085 1.4102463 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 132.1385312784 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000072 -0.000011 -0.000047 Rot= 1.000000 0.000056 0.000012 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.709778760153E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.46D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.05D-07 Max=5.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.16D-07 Max=8.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.60D-08 Max=7.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.05D-09 Max=1.04D-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 0.000270733 -0.000101525 -0.000001676 2 1 -0.000013226 -0.000087034 0.000040325 3 1 0.000226123 0.000127861 -0.000329995 4 6 -0.000001271 0.000069115 -0.000040802 5 1 0.000190860 -0.000094915 -0.000189006 6 1 -0.000022915 0.000086847 0.000032188 7 6 -0.000113346 0.000073098 -0.000059161 8 1 -0.000212787 -0.000170310 0.000315011 9 6 0.000179738 0.000048882 0.000112332 10 1 -0.000172899 0.000136851 0.000197606 11 6 -0.000263151 0.000126461 -0.000149524 12 1 -0.000035927 -0.000002668 -0.000005482 13 1 0.000049603 0.000079733 -0.000061741 14 6 -0.000019595 -0.000202586 0.000084149 15 1 0.000011986 -0.000004175 -0.000000457 16 1 -0.000073924 -0.000085636 0.000056232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329995 RMS 0.000135588 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 = 0.000000675 at pt 27 Maximum DWI gradient std dev = 0.433809917 at pt 130 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28320 NET REACTION COORDINATE UP TO THIS POINT = 13.13918 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969337 1.521061 0.658708 2 1 0 0.872091 2.589207 0.530022 3 1 0 0.606607 1.171882 1.616377 4 6 0 0.845848 -1.516332 0.598131 5 1 0 -0.012288 -1.146854 1.144829 6 1 0 0.981222 -2.584325 0.687074 7 6 0 1.494313 0.718234 -0.269333 8 1 0 1.857306 1.118139 -1.221562 9 6 0 1.654769 -0.735096 -0.120232 10 1 0 2.506897 -1.154037 -0.664494 11 6 0 -2.408954 -0.655014 -0.500126 12 1 0 -1.581764 -1.273798 -0.824688 13 1 0 -3.301636 -1.222567 -0.275641 14 6 0 -2.331829 0.665908 -0.392697 15 1 0 -3.154969 1.288903 -0.071456 16 1 0 -1.433084 1.228203 -0.616107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080256 0.000000 3 H 1.081956 1.805397 0.000000 4 C 3.040506 4.106188 2.884537 0.000000 5 H 2.884038 3.888222 2.445797 1.082493 0.000000 6 H 4.105502 5.177066 3.887548 1.080206 1.806357 7 C 1.334688 2.127598 2.133007 2.483201 2.783569 8 H 2.118077 2.490530 3.101778 3.357792 3.771655 9 C 2.483306 3.476551 2.784065 1.334440 2.132840 10 H 3.357246 4.255742 3.771388 2.117679 3.101612 11 C 4.182230 4.727730 4.112266 3.541437 2.948184 12 H 4.064458 4.772782 4.090123 2.824276 2.521580 13 H 5.161561 5.709527 4.958575 4.248694 3.583751 14 C 3.568535 3.849103 3.595385 3.980144 3.321199 15 H 4.194870 4.274315 4.124551 4.931959 4.157968 16 H 2.735424 2.912005 3.024482 3.768339 3.280313 6 7 8 9 10 6 H 0.000000 7 C 3.476330 0.000000 8 H 4.256601 1.094727 0.000000 9 C 2.127219 1.469743 2.165277 0.000000 10 H 2.490009 2.164919 2.427978 1.094465 0.000000 11 C 4.077374 4.144221 4.676057 4.082227 4.943847 12 H 3.251431 3.706596 4.207858 3.355831 4.093550 13 H 4.596093 5.173767 5.743548 4.982743 5.821937 14 C 4.765105 3.828488 4.294226 4.234385 5.176808 15 H 5.717109 4.688351 5.145366 5.218479 6.194866 16 H 4.697076 2.991650 3.347439 3.692597 4.604439 11 12 13 14 15 11 C 0.000000 12 H 1.082810 0.000000 13 H 1.081384 1.806111 0.000000 14 C 1.327525 2.124070 2.126161 0.000000 15 H 2.125819 3.099962 2.524021 1.081146 0.000000 16 H 2.124213 2.515079 3.100593 1.083435 1.806991 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): 4.1410396 1.8368372 1.4024106 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 132.0448926656 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000061 -0.000017 -0.000053 Rot= 1.000000 0.000039 0.000010 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.709212688821E-01 A.U. after 12 cycles NFock= 11 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=1.46D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.68D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.07D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=2.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.96D-07 Max=5.19D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.15D-07 Max=8.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.58D-08 Max=7.56D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.02D-09 Max=1.03D-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 0.000264087 -0.000095552 -0.000025787 2 1 -0.000006679 -0.000072543 0.000036143 3 1 0.000192353 0.000113169 -0.000308975 4 6 0.000000871 0.000057943 -0.000027278 5 1 0.000164256 -0.000079001 -0.000150561 6 1 -0.000020834 0.000073603 0.000026081 7 6 -0.000098054 0.000088087 -0.000027857 8 1 -0.000181143 -0.000149381 0.000299931 9 6 0.000146066 0.000051744 0.000091236 10 1 -0.000151717 0.000114237 0.000160462 11 6 -0.000257298 0.000169671 -0.000144433 12 1 -0.000037990 -0.000000478 -0.000005214 13 1 0.000067449 0.000095452 -0.000063643 14 6 -0.000007021 -0.000257865 0.000082093 15 1 0.000015316 -0.000007228 -0.000000391 16 1 -0.000089663 -0.000101859 0.000058194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308975 RMS 0.000127944 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 = 0.000000529 at pt 31 Maximum DWI gradient std dev = 0.443902606 at pt 138 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28309 NET REACTION COORDINATE UP TO THIS POINT = 13.42227 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984740 1.526958 0.659806 2 1 0 0.876326 2.592928 0.522720 3 1 0 0.652728 1.185592 1.631249 4 6 0 0.846937 -1.516694 0.596734 5 1 0 -0.026000 -1.151038 1.122099 6 1 0 0.990615 -2.582523 0.697228 7 6 0 1.488194 0.717347 -0.273981 8 1 0 1.821128 1.107031 -1.241118 9 6 0 1.662756 -0.733042 -0.110727 10 1 0 2.530566 -1.145656 -0.634281 11 6 0 -2.424923 -0.657003 -0.512427 12 1 0 -1.600255 -1.280962 -0.833375 13 1 0 -3.327603 -1.217058 -0.309760 14 6 0 -2.333979 0.661279 -0.384713 15 1 0 -3.154648 1.289338 -0.066986 16 1 0 -1.425348 1.216096 -0.586286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080204 0.000000 3 H 1.081880 1.805388 0.000000 4 C 3.047422 4.110394 2.900050 0.000000 5 H 2.899478 3.897529 2.485910 1.082466 0.000000 6 H 4.109655 5.179654 3.896827 1.080155 1.806425 7 C 1.334501 2.127656 2.132406 2.481994 2.780770 8 H 2.118819 2.492322 3.101906 3.348235 3.754404 9 C 2.482141 3.475889 2.781329 1.334231 2.132247 10 H 3.347701 4.248785 3.754147 2.118413 3.101762 11 C 4.215402 4.746770 4.178808 3.560109 2.944585 12 H 4.098317 4.793692 4.151409 2.844210 2.513770 13 H 5.202498 5.734286 5.038182 4.282325 3.599329 14 C 3.585292 3.854967 3.641350 3.978069 3.298749 15 H 4.209421 4.277366 4.170238 4.932244 4.142198 16 H 2.730917 2.902287 3.039209 3.745792 3.237295 6 7 8 9 10 6 H 0.000000 7 C 3.475626 0.000000 8 H 4.249676 1.094556 0.000000 9 C 2.127239 1.469949 2.165348 0.000000 10 H 2.491778 2.164979 2.438473 1.094283 0.000000 11 C 4.103266 4.154296 4.655293 4.108073 4.981014 12 H 3.278630 3.720844 4.192210 3.386691 4.137830 13 H 4.639561 5.189904 5.725229 5.017725 5.867586 14 C 4.769253 3.824188 4.265799 4.241826 5.195296 15 H 5.723508 4.682521 5.115678 5.224875 6.210691 16 H 4.681217 2.972375 3.313655 3.682619 4.607541 11 12 13 14 15 11 C 0.000000 12 H 1.082778 0.000000 13 H 1.081465 1.806097 0.000000 14 C 1.327572 2.124135 2.126277 0.000000 15 H 2.125832 3.099989 2.524059 1.081160 0.000000 16 H 2.124406 2.515342 3.100850 1.083542 1.807073 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): 4.1401474 1.8242274 1.3942850 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 131.9475969957 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000058 -0.000025 -0.000057 Rot= 1.000000 0.000018 0.000014 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708710244746E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=1.46D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.35D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=2.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.85D-07 Max=5.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.14D-07 Max=8.57D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.56D-08 Max=7.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.99D-09 Max=1.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248902 -0.000085843 -0.000047505 2 1 -0.000000316 -0.000054432 0.000028814 3 1 0.000152919 0.000092398 -0.000267535 4 6 -0.000000461 0.000049802 -0.000013747 5 1 0.000128148 -0.000059466 -0.000109824 6 1 -0.000017443 0.000057007 0.000019741 7 6 -0.000075676 0.000100614 0.000002679 8 1 -0.000142384 -0.000119790 0.000263313 9 6 0.000109874 0.000049134 0.000070248 10 1 -0.000120134 0.000086346 0.000119414 11 6 -0.000248477 0.000220655 -0.000128428 12 1 -0.000041923 0.000001687 -0.000002857 13 1 0.000099871 0.000120437 -0.000066835 14 6 0.000005779 -0.000321163 0.000073027 15 1 0.000020750 -0.000010283 -0.000002205 16 1 -0.000119430 -0.000127102 0.000061700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321163 RMS 0.000120225 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 = 0.000000446 at pt 29 Maximum DWI gradient std dev = 0.437617434 at pt 173 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28293 NET REACTION COORDINATE UP TO THIS POINT = 13.70520 # 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 1.000783 1.533487 0.660329 2 1 0 0.883926 2.597553 0.515959 3 1 0 0.695545 1.199932 1.643083 4 6 0 0.847653 -1.516204 0.596156 5 1 0 -0.036970 -1.153454 1.103593 6 1 0 0.997486 -2.580160 0.706512 7 6 0 1.484025 0.716867 -0.277762 8 1 0 1.790690 1.096648 -1.257240 9 6 0 1.669336 -0.730946 -0.102318 10 1 0 2.549570 -1.138493 -0.608454 11 6 0 -2.441895 -0.659526 -0.525938 12 1 0 -1.619915 -1.289411 -0.842070 13 1 0 -3.355466 -1.210584 -0.348396 14 6 0 -2.335917 0.655285 -0.375523 15 1 0 -3.153915 1.289163 -0.062446 16 1 0 -1.416539 1.201135 -0.552038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080155 0.000000 3 H 1.081774 1.805336 0.000000 4 C 3.054207 4.114698 2.914890 0.000000 5 H 2.914286 3.906842 2.523104 1.082422 0.000000 6 H 4.113907 5.182462 3.906076 1.080107 1.806450 7 C 1.334318 2.127696 2.131830 2.480990 2.778429 8 H 2.119398 2.493826 3.101915 3.339369 3.738560 9 C 2.481179 3.475347 2.779025 1.334039 2.131716 10 H 3.338866 4.242253 3.738323 2.119027 3.101857 11 C 4.250713 4.770240 4.243320 3.579681 2.946693 12 H 4.134490 4.818916 4.211195 2.865104 2.511932 13 H 5.246366 5.763806 5.117349 4.318772 3.622700 14 C 3.602470 3.864522 3.682549 3.974247 3.277877 15 H 4.224170 4.283759 4.211310 4.931165 4.128120 16 H 2.724653 2.895296 3.046219 3.718715 3.191929 6 7 8 9 10 6 H 0.000000 7 C 3.475040 0.000000 8 H 4.243160 1.094373 0.000000 9 C 2.127247 1.470131 2.165334 0.000000 10 H 2.493292 2.164973 2.447995 1.094112 0.000000 11 C 4.127603 4.167600 4.640444 4.133615 5.015072 12 H 3.303775 3.738721 4.183045 3.417351 4.178751 13 H 4.683669 5.209676 5.712463 5.053636 5.911200 14 C 4.769745 3.821688 4.242771 4.247155 5.209595 15 H 5.726874 4.678073 5.090551 5.229358 6.222651 16 H 4.659362 2.953474 3.285505 3.668488 4.605113 11 12 13 14 15 11 C 0.000000 12 H 1.082749 0.000000 13 H 1.081572 1.806118 0.000000 14 C 1.327623 2.124186 2.126425 0.000000 15 H 2.125838 3.100002 2.524109 1.081176 0.000000 16 H 2.124640 2.515611 3.101176 1.083681 1.807187 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): 4.1397296 1.8110150 1.3859314 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 131.8477547503 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000063 -0.000036 -0.000058 Rot= 1.000000 -0.000005 0.000025 0.000062 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708273277717E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.47D-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=1.98D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.12D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.02D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.76D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.14D-07 Max=8.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.54D-08 Max=7.41D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.99D-09 Max=9.84D-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 0.000228489 -0.000070512 -0.000062664 2 1 0.000005116 -0.000035284 0.000019223 3 1 0.000112932 0.000068117 -0.000209249 4 6 -0.000005884 0.000045776 -0.000003724 5 1 0.000088096 -0.000038912 -0.000072382 6 1 -0.000013386 0.000039336 0.000013978 7 6 -0.000051348 0.000106669 0.000026830 8 1 -0.000101831 -0.000085416 0.000207588 9 6 0.000075465 0.000041440 0.000054671 10 1 -0.000083138 0.000057384 0.000080403 11 6 -0.000237624 0.000271980 -0.000103602 12 1 -0.000048084 0.000003543 0.000000785 13 1 0.000145580 0.000152267 -0.000069422 14 6 0.000018930 -0.000384535 0.000057876 15 1 0.000028616 -0.000012970 -0.000005077 16 1 -0.000161931 -0.000158882 0.000064766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384535 RMS 0.000116011 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= -0.0000020980 Current lowest Hessian eigenvalue = 0.0000000568 Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.444873679 at pt 176 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28280 NET REACTION COORDINATE UP TO THIS POINT = 13.98799 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395921 1.406198 0.530345 2 1 0 0.271127 2.475060 0.420914 3 1 0 0.051375 1.027481 1.487570 4 6 0 0.398165 -1.425826 0.530117 5 1 0 0.053099 -1.047627 1.487409 6 1 0 0.276906 -2.495187 0.421416 7 6 0 1.257658 0.701842 -0.268418 8 1 0 1.839236 1.211615 -1.036542 9 6 0 1.258922 -0.719601 -0.268411 10 1 0 1.841617 -1.228295 -1.036374 11 6 0 -1.549536 -0.666533 -0.277293 12 1 0 -1.360115 -1.227459 -1.184713 13 1 0 -2.051755 -1.232077 0.497721 14 6 0 -1.551500 0.702697 -0.277448 15 1 0 -2.054615 1.267061 0.497752 16 1 0 -1.362902 1.264000 -1.184743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081672 0.000000 3 H 1.085550 1.811499 0.000000 4 C 2.832025 3.904481 2.656256 0.000000 5 H 2.656079 3.687041 2.075109 1.085594 0.000000 6 H 3.904720 4.970250 3.687376 1.081690 1.811591 7 C 1.369938 2.143064 2.155146 2.429682 2.755818 8 H 2.139195 2.485847 3.098627 3.389277 3.829463 9 C 2.429363 3.414201 2.755710 1.370148 2.155114 10 H 3.388981 4.278430 3.829332 2.139268 3.098535 11 C 2.955214 3.697555 2.923583 2.240976 2.414094 12 H 3.600172 4.352888 3.770697 2.464050 3.028160 13 H 3.598982 4.375448 3.241691 2.457783 2.333221 14 C 2.222586 2.636465 2.406238 2.997326 2.958563 15 H 2.454699 2.621877 2.339302 3.642639 3.283240 16 H 2.460733 2.591303 3.032718 3.643799 3.806453 6 7 8 9 10 6 H 0.000000 7 C 3.414489 0.000000 8 H 4.278656 1.090007 0.000000 9 C 2.143111 1.421443 2.157865 0.000000 10 H 2.485656 2.157821 2.439910 1.089986 0.000000 11 C 2.677324 3.122958 3.948122 2.808973 3.520185 12 H 2.620424 3.378541 4.025778 2.820795 3.205168 13 H 2.650271 3.908865 4.844110 3.436593 4.184712 14 C 3.749392 2.809173 3.511739 3.149839 3.977178 15 H 4.426774 3.446396 4.185595 3.938700 4.874523 16 H 4.404567 2.832492 3.205994 3.412960 4.062326 11 12 13 14 15 11 C 0.000000 12 H 1.083480 0.000000 13 H 1.082918 1.819058 0.000000 14 C 1.369231 2.141322 2.143477 0.000000 15 H 2.143498 3.087985 2.499140 1.082851 0.000000 16 H 2.141321 2.491460 3.087977 1.083427 1.819139 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): 4.3676528 3.6252884 2.3576726 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 142.9083659581 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.003317 0.000122 0.000543 Rot= 0.999964 -0.000895 -0.008470 -0.000599 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108969423126 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=1.62D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.67D-03 Max=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.68D-04 Max=4.98D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.25D-05 Max=6.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.37D-05 Max=1.30D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.53D-06 Max=2.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.09D-07 Max=4.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.85D-08 Max=1.01D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 7 RMS=1.76D-08 Max=1.54D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=1.28D-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 0.021211931 0.003260817 0.001233780 2 1 -0.000180873 -0.000354767 -0.000010151 3 1 -0.003375982 -0.000886102 -0.003093409 4 6 0.021912939 -0.002374462 0.001107189 5 1 -0.003636078 0.000825128 -0.003369387 6 1 -0.000737512 0.000694165 -0.000261185 7 6 -0.008584761 0.015380327 0.005639683 8 1 -0.000541934 -0.000116171 -0.000595847 9 6 -0.009344749 -0.015650284 0.005991775 10 1 -0.000532304 0.000094933 -0.000647764 11 6 -0.016263360 0.017547929 -0.006257174 12 1 0.003547632 -0.000274445 0.002314780 13 1 0.003985205 -0.000273450 0.000803547 14 6 -0.014675983 -0.018522966 -0.005847406 15 1 0.003808766 0.000331820 0.000811132 16 1 0.003407062 0.000317527 0.002180436 ------------------------------------------------------------------- Cartesian Forces: Max 0.021912939 RMS 0.007878777 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 = 0.001693116 at pt 24 Maximum DWI gradient std dev = 1.590766810 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395549 1.405772 0.529577 2 1 0 0.269416 2.474161 0.420062 3 1 0 0.047865 1.026464 1.484636 4 6 0 0.397923 -1.425232 0.529372 5 1 0 0.049220 -1.046594 1.484176 6 1 0 0.274197 -2.493778 0.420107 7 6 0 1.256725 0.702854 -0.268062 8 1 0 1.839124 1.211842 -1.036246 9 6 0 1.257911 -0.720615 -0.268027 10 1 0 1.841468 -1.228518 -1.036157 11 6 0 -1.548638 -0.665453 -0.276922 12 1 0 -1.355934 -1.227679 -1.182167 13 1 0 -2.047152 -1.232283 0.498750 14 6 0 -1.550285 0.701415 -0.276983 15 1 0 -2.050108 1.267227 0.498766 16 1 0 -1.358831 1.264152 -1.182296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081369 0.000000 3 H 1.084848 1.810588 0.000000 4 C 2.831005 3.903041 2.654408 0.000000 5 H 2.654298 3.684635 2.073058 1.084717 0.000000 6 H 3.902973 4.967941 3.684637 1.081220 1.810304 7 C 1.368190 2.141453 2.153606 2.429443 2.754809 8 H 2.138532 2.485611 3.098035 3.388566 3.828422 9 C 2.429271 3.414261 2.754691 1.368177 2.153465 10 H 3.388463 4.278054 3.828362 2.138550 3.097955 11 C 2.953011 3.694358 2.917960 2.239748 2.408294 12 H 3.596224 4.348853 3.763462 2.458538 3.019376 13 H 3.595424 4.371545 3.234657 2.452868 2.323859 14 C 2.221020 2.634352 2.400633 2.994721 2.952225 15 H 2.449772 2.615927 2.330536 3.639111 3.275970 16 H 2.455284 2.585123 3.024536 3.639888 3.798977 6 7 8 9 10 6 H 0.000000 7 C 3.414293 0.000000 8 H 4.278034 1.090121 0.000000 9 C 2.141337 1.423470 2.159250 0.000000 10 H 2.485543 2.159188 2.440361 1.090196 0.000000 11 C 2.674200 3.121282 3.946864 2.807104 3.519416 12 H 2.612970 3.374690 4.022555 2.815129 3.200733 13 H 2.643145 3.904915 4.840775 3.431208 4.180588 14 C 3.744853 2.807025 3.510713 3.147732 3.975547 15 H 4.421961 3.441175 4.181561 3.934777 4.871251 16 H 4.399604 2.827015 3.201716 3.409183 4.059147 11 12 13 14 15 11 C 0.000000 12 H 1.082913 0.000000 13 H 1.082349 1.817494 0.000000 14 C 1.366869 2.139751 2.141921 0.000000 15 H 2.142059 3.087389 2.499512 1.082475 0.000000 16 H 2.139884 2.491833 3.087376 1.083014 1.817647 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): 4.3717267 3.6322970 2.3605760 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 142.9772207920 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000108 0.000008 -0.000014 Rot= 1.000000 -0.000004 0.000020 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108672238780 A.U. after 12 cycles NFock= 11 Conv=0.84D-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 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 0.020927002 0.004126502 0.001877295 2 1 -0.000135263 -0.000066327 0.000047302 3 1 -0.003365310 -0.000971162 -0.002618363 4 6 0.021402437 -0.003339080 0.001755964 5 1 -0.003618542 0.000953081 -0.002806046 6 1 -0.000636663 0.000299265 -0.000189767 7 6 -0.007521913 0.013598050 0.004784501 8 1 -0.000573737 -0.000189711 -0.000552651 9 6 -0.008112256 -0.013758084 0.004987761 10 1 -0.000587167 0.000179821 -0.000577755 11 6 -0.016425569 0.015751854 -0.006357447 12 1 0.003384617 -0.000401474 0.001863316 13 1 0.003557962 -0.000400343 0.001009701 14 6 -0.015000976 -0.016592653 -0.005987891 15 1 0.003442804 0.000409656 0.000972816 16 1 0.003262573 0.000400604 0.001791264 ------------------------------------------------------------------- Cartesian Forces: Max 0.021402437 RMS 0.007456151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000868607 Magnitude of corrector gradient = 0.0517595423 Magnitude of analytic gradient = 0.0516577325 Magnitude of difference = 0.0141380924 Angle between gradients (degrees)= 15.7145 Pt 51 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001743084 at pt 24 Maximum DWI gradient std dev = 1.632120345 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395174 1.405542 0.529149 2 1 0 0.268469 2.473772 0.419607 3 1 0 0.046045 1.025910 1.483272 4 6 0 0.397614 -1.424910 0.528958 5 1 0 0.047200 -1.046010 1.482683 6 1 0 0.272712 -2.493145 0.419400 7 6 0 1.256268 0.703282 -0.267926 8 1 0 1.839096 1.211957 -1.036009 9 6 0 1.257417 -0.721038 -0.267880 10 1 0 1.841409 -1.228625 -1.035954 11 6 0 -1.548009 -0.665014 -0.276666 12 1 0 -1.353785 -1.227824 -1.180984 13 1 0 -2.044879 -1.232419 0.499362 14 6 0 -1.549481 0.700864 -0.276674 15 1 0 -2.047857 1.267318 0.499353 16 1 0 -1.356731 1.264237 -1.181141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081282 0.000000 3 H 1.084602 1.810292 0.000000 4 C 2.830453 3.902353 2.653457 0.000000 5 H 2.653379 3.683471 2.071921 1.084410 0.000000 6 H 3.902153 4.966919 3.683335 1.081078 1.809869 7 C 1.367472 2.140814 2.153003 2.429303 2.754360 8 H 2.138248 2.485532 3.097809 3.388224 3.827939 9 C 2.429210 3.414304 2.754230 1.367351 2.152836 10 H 3.388211 4.277914 3.827892 2.138229 3.097751 11 C 2.951695 3.692745 2.915067 2.238732 2.405236 12 H 3.594166 4.346886 3.759934 2.455635 3.015118 13 H 3.593548 4.369645 3.231113 2.450245 2.319151 14 C 2.219821 2.633050 2.397659 2.993181 2.948949 15 H 2.447119 2.612902 2.326112 3.637209 3.272260 16 H 2.452393 2.581985 3.020542 3.637812 3.795290 6 7 8 9 10 6 H 0.000000 7 C 3.414227 0.000000 8 H 4.277798 1.090133 0.000000 9 C 2.140646 1.424320 2.159824 0.000000 10 H 2.485533 2.159751 2.440583 1.090242 0.000000 11 C 2.672377 3.120301 3.946150 2.805999 3.518853 12 H 2.609169 3.372717 4.020950 2.812289 3.198484 13 H 2.639518 3.902979 4.839173 3.428605 4.178570 14 C 3.742540 2.805764 3.510023 3.146516 3.974616 15 H 4.419560 3.438618 4.179570 3.932816 4.869629 16 H 4.397129 2.824252 3.199548 3.407218 4.057529 11 12 13 14 15 11 C 0.000000 12 H 1.082713 0.000000 13 H 1.082150 1.816919 0.000000 14 C 1.365879 2.139138 2.141316 0.000000 15 H 2.141486 3.087232 2.499739 1.082343 0.000000 16 H 2.139316 2.492063 3.087221 1.082868 1.817065 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): 4.3737758 3.6362742 2.3622309 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 143.0120518484 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000050 0.000003 0.000000 Rot= 1.000000 -0.000002 0.000012 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108579481876 A.U. after 11 cycles NFock= 10 Conv=0.97D-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 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 0.020751716 0.004506399 0.002172411 2 1 -0.000108758 0.000037478 0.000077311 3 1 -0.003333016 -0.000992072 -0.002423054 4 6 0.021110441 -0.003772822 0.002059601 5 1 -0.003577419 0.000990037 -0.002579303 6 1 -0.000580136 0.000157248 -0.000150257 7 6 -0.007051015 0.012791240 0.004418648 8 1 -0.000576740 -0.000213345 -0.000543845 9 6 -0.007564982 -0.012897283 0.004557132 10 1 -0.000597880 0.000206768 -0.000560346 11 6 -0.016455537 0.014907377 -0.006388555 12 1 0.003286034 -0.000441229 0.001677342 13 1 0.003360168 -0.000439656 0.001072280 14 6 -0.015108668 -0.015697397 -0.006039482 15 1 0.003269486 0.000432359 0.001024117 16 1 0.003176307 0.000424896 0.001626001 ------------------------------------------------------------------- Cartesian Forces: Max 0.021110441 RMS 0.007264970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000250098 Magnitude of corrector gradient = 0.0517373641 Magnitude of analytic gradient = 0.0503331876 Magnitude of difference = 0.0078726459 Angle between gradients (degrees)= 8.7059 Pt 51 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001764302 at pt 25 Maximum DWI gradient std dev = 1.656605756 at pt 1 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 = 0.27667 NET REACTION COORDINATE UP TO THIS POINT = 0.27667 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412464 1.411025 0.533186 2 1 0 0.272596 2.477349 0.423477 3 1 0 0.021380 1.018765 1.466586 4 6 0 0.414773 -1.430124 0.532857 5 1 0 0.021003 -1.038732 1.465267 6 1 0 0.274419 -2.496027 0.421993 7 6 0 1.253025 0.710362 -0.265721 8 1 0 1.834135 1.209161 -1.041795 9 6 0 1.253959 -0.728128 -0.265680 10 1 0 1.836252 -1.225898 -1.041738 11 6 0 -1.563371 -0.656801 -0.282718 12 1 0 -1.331835 -1.231586 -1.171378 13 1 0 -2.023900 -1.236165 0.507572 14 6 0 -1.564349 0.692356 -0.282623 15 1 0 -2.027255 1.270944 0.507175 16 1 0 -1.335328 1.267793 -1.171715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081039 0.000000 3 H 1.085380 1.810705 0.000000 4 C 2.841150 3.911588 2.650219 0.000000 5 H 2.650156 3.675792 2.057497 1.085187 0.000000 6 H 3.911072 4.973377 3.675454 1.080806 1.810069 7 C 1.354890 2.135060 2.147778 2.433531 2.752005 8 H 2.131305 2.488719 3.100694 3.385253 3.824373 9 C 2.433574 3.422440 2.751660 1.354509 2.147752 10 H 3.385398 4.278541 3.824129 2.131117 3.100844 11 C 2.974144 3.700323 2.894655 2.275137 2.389889 12 H 3.596041 4.344417 3.722113 2.448362 2.969724 13 H 3.597797 4.367053 3.191800 2.446505 2.266669 14 C 2.256062 2.656905 2.383445 3.014441 2.926624 15 H 2.443876 2.598410 2.276175 3.641418 3.232322 16 H 2.445809 2.567700 2.977131 3.639667 3.756776 6 7 8 9 10 6 H 0.000000 7 C 3.422214 0.000000 8 H 4.278295 1.090311 0.000000 9 C 2.134915 1.438490 2.166113 0.000000 10 H 2.488987 2.165977 2.435060 1.090460 0.000000 11 C 2.693853 3.130737 3.949818 2.818285 3.529507 12 H 2.591852 3.357511 3.999675 2.785694 3.170744 13 H 2.622374 3.889112 4.823338 3.405934 4.159476 14 C 3.747444 2.817482 3.520386 3.156093 3.977441 15 H 4.415318 3.416411 4.160944 3.919179 4.853868 16 H 4.392896 2.798415 3.172666 3.392493 4.036621 11 12 13 14 15 11 C 0.000000 12 H 1.083375 0.000000 13 H 1.082732 1.815997 0.000000 14 C 1.349158 2.132018 2.134195 0.000000 15 H 2.134320 3.092540 2.507111 1.082971 0.000000 16 H 2.132225 2.499382 3.092563 1.083542 1.815887 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): 4.3599264 3.6106584 2.3474547 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 142.9906764992 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000613 0.000007 -0.000082 Rot= 1.000000 -0.000012 0.000039 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104206365358 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0050 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=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.33D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.93D-04 Max=4.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.61D-05 Max=4.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.89D-06 Max=1.08D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.08D-06 Max=1.93D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.79D-07 Max=2.43D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=4.91D-08 Max=3.70D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.19D-09 Max=6.72D-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 0.019691701 0.008465598 0.007005217 2 1 0.000764658 0.000497939 0.000643674 3 1 -0.002124710 -0.000433031 -0.002028965 4 6 0.019324832 -0.008093136 0.006867488 5 1 -0.002258968 0.000445735 -0.002134250 6 1 0.000508984 -0.000404161 0.000507312 7 6 -0.002407599 0.006316065 0.001068553 8 1 -0.000392793 -0.000314161 -0.000518287 9 6 -0.002633575 -0.006253021 0.000996021 10 1 -0.000415473 0.000306930 -0.000519371 11 6 -0.019116628 0.005398261 -0.007585295 12 1 0.001855571 -0.000128643 0.001119030 13 1 0.001916107 -0.000139022 0.000472581 14 6 -0.018435269 -0.005903746 -0.007435143 15 1 0.001891893 0.000130732 0.000454105 16 1 0.001831269 0.000107662 0.001087331 ------------------------------------------------------------------- Cartesian Forces: Max 0.019691701 RMS 0.006469844 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 = 0.000032981 at pt 70 Maximum DWI gradient std dev = 0.052787750 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412018 1.411149 0.533106 2 1 0 0.272150 2.477377 0.423454 3 1 0 0.019800 1.018473 1.464909 4 6 0 0.414344 -1.430152 0.532800 5 1 0 0.019250 -1.038374 1.463452 6 1 0 0.273410 -2.495814 0.421694 7 6 0 1.252804 0.710475 -0.265842 8 1 0 1.834310 1.209221 -1.041481 9 6 0 1.253717 -0.728215 -0.265813 10 1 0 1.836379 -1.225948 -1.041451 11 6 0 -1.562919 -0.657019 -0.282539 12 1 0 -1.330082 -1.231504 -1.170238 13 1 0 -2.022034 -1.236088 0.507934 14 6 0 -1.563708 0.692439 -0.282387 15 1 0 -2.025356 1.270795 0.507525 16 1 0 -1.333559 1.267621 -1.170595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080938 0.000000 3 H 1.084568 1.810169 0.000000 4 C 2.841302 3.911644 2.649576 0.000000 5 H 2.649524 3.675059 2.056848 1.084298 0.000000 6 H 3.911008 4.973191 3.674619 1.080668 1.809417 7 C 1.355059 2.135124 2.147246 2.433747 2.751470 8 H 2.131435 2.488895 3.100133 3.385403 3.823718 9 C 2.433847 3.422628 2.751158 1.354638 2.147200 10 H 3.385605 4.278712 3.823510 2.131232 3.100272 11 C 2.973714 3.700047 2.892378 2.274222 2.386876 12 H 3.594427 4.343132 3.718679 2.445981 2.965522 13 H 3.596263 4.365804 3.188719 2.444222 2.262509 14 C 2.255009 2.656048 2.380512 3.013737 2.923940 15 H 2.441545 2.596429 2.272204 3.639765 3.229005 16 H 2.443406 2.565697 2.973136 3.637952 3.753120 6 7 8 9 10 6 H 0.000000 7 C 3.422309 0.000000 8 H 4.278384 1.090189 0.000000 9 C 2.134964 1.438690 2.166197 0.000000 10 H 2.489221 2.166071 2.435171 1.090342 0.000000 11 C 2.692437 3.130274 3.949686 2.817586 3.529144 12 H 2.589192 3.355668 3.998386 2.783397 3.169084 13 H 2.619811 3.887467 4.821993 3.403993 4.157890 14 C 3.746423 2.816619 3.519917 3.155379 3.977057 15 H 4.413506 3.414438 4.159355 3.917450 4.852427 16 H 4.391033 2.796116 3.171037 3.390574 4.035229 11 12 13 14 15 11 C 0.000000 12 H 1.082707 0.000000 13 H 1.082107 1.815236 0.000000 14 C 1.349458 2.131764 2.133984 0.000000 15 H 2.134131 3.091892 2.506885 1.082393 0.000000 16 H 2.132015 2.499127 3.091928 1.082921 1.815126 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): 4.3601310 3.6134516 2.3483421 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 143.0129940270 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000054 0.000003 -0.000003 Rot= 1.000000 -0.000002 0.000014 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104228603333 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 1.0050 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 0.019905666 0.008400454 0.006554279 2 1 0.000796361 0.000566306 0.000649948 3 1 -0.002172753 -0.000526471 -0.001605253 4 6 0.019473949 -0.008050122 0.006381061 5 1 -0.002304155 0.000554824 -0.001673091 6 1 0.000568833 -0.000501408 0.000524947 7 6 -0.002455473 0.006203663 0.001204950 8 1 -0.000367557 -0.000291079 -0.000541192 9 6 -0.002655962 -0.006118930 0.001117097 10 1 -0.000391400 0.000284880 -0.000541449 11 6 -0.018947612 0.005977926 -0.007521033 12 1 0.001797092 -0.000289817 0.000790961 13 1 0.001651501 -0.000288269 0.000648928 14 6 -0.018328420 -0.006444547 -0.007392516 15 1 0.001646898 0.000267945 0.000623819 16 1 0.001783032 0.000254645 0.000778544 ------------------------------------------------------------------- Cartesian Forces: Max 0.019905666 RMS 0.006459986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004756 Magnitude of corrector gradient = 0.0446510043 Magnitude of analytic gradient = 0.0447560965 Magnitude of difference = 0.0001551311 Angle between gradients (degrees)= 0.1463 Pt 52 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000029823 at pt 73 Maximum DWI gradient std dev = 0.039383081 at pt 29 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 = 0.28078 NET REACTION COORDINATE UP TO THIS POINT = 0.55746 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430255 1.419365 0.539885 2 1 0 0.285320 2.484771 0.432570 3 1 0 0.002385 1.015353 1.451628 4 6 0 0.432034 -1.438133 0.539350 5 1 0 0.000824 -1.034994 1.449644 6 1 0 0.285018 -2.502809 0.429911 7 6 0 1.251556 0.714882 -0.265225 8 1 0 1.831416 1.206172 -1.047078 9 6 0 1.252309 -0.732556 -0.265275 10 1 0 1.833286 -1.222967 -1.047021 11 6 0 -1.580948 -0.653091 -0.289723 12 1 0 -1.317622 -1.234151 -1.164926 13 1 0 -2.011550 -1.238676 0.512270 14 6 0 -1.581415 0.688199 -0.289530 15 1 0 -2.014747 1.273238 0.511721 16 1 0 -1.320985 1.269942 -1.165357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080562 0.000000 3 H 1.085160 1.810448 0.000000 4 C 2.857499 3.927099 2.652630 0.000000 5 H 2.652536 3.674796 2.050348 1.084942 0.000000 6 H 3.926403 4.987581 3.674405 1.080335 1.809725 7 C 1.348715 2.133785 2.144364 2.440171 2.750849 8 H 2.127711 2.492907 3.102466 3.386352 3.821978 9 C 2.440250 3.431217 2.750500 1.348374 2.144442 10 H 3.386545 4.281672 3.821717 2.127528 3.102674 11 C 3.004707 3.721672 2.884952 2.314249 2.381858 12 H 3.605913 4.353366 3.694461 2.451012 2.934952 13 H 3.609482 4.375617 3.165276 2.451860 2.229306 14 C 2.295507 2.689572 2.376359 3.043404 2.915064 15 H 2.449527 2.600843 2.240256 3.652264 3.204708 16 H 2.448882 2.570874 2.943591 3.648667 3.728020 6 7 8 9 10 6 H 0.000000 7 C 3.430881 0.000000 8 H 4.281283 1.090366 0.000000 9 C 2.133713 1.447438 2.169158 0.000000 10 H 2.493282 2.169072 2.429140 1.090488 0.000000 11 C 2.724180 3.145636 3.959126 2.834476 3.543339 12 H 2.592577 3.347965 3.985663 2.768667 3.153134 13 H 2.622792 3.881848 4.814275 3.393156 4.149024 14 C 3.766125 2.833201 3.534062 3.170035 3.985792 15 H 4.422006 3.403547 4.150580 3.911595 4.844385 16 H 4.399747 2.781419 3.155264 3.382600 4.022192 11 12 13 14 15 11 C 0.000000 12 H 1.083029 0.000000 13 H 1.082368 1.815088 0.000000 14 C 1.341291 2.128693 2.130903 0.000000 15 H 2.131018 3.095823 2.511916 1.082612 0.000000 16 H 2.128937 2.504095 3.095881 1.083200 1.814911 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): 4.3307734 3.5707587 2.3247982 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 142.8130547324 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000587 0.000001 -0.000035 Rot= 1.000000 -0.000007 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100460389151 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.13D-03 Max=2.46D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.45D-04 Max=3.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.65D-05 Max=3.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.97D-06 Max=8.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.70D-06 Max=1.49D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.83D-07 Max=2.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.89D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.33D-09 Max=3.55D-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 0.018077518 0.008854317 0.007834742 2 1 0.001509560 0.000733704 0.000975686 3 1 -0.000985400 0.000043018 -0.001182334 4 6 0.017407493 -0.008610481 0.007547640 5 1 -0.001052229 -0.000022935 -0.001229422 6 1 0.001402404 -0.000705778 0.000914280 7 6 -0.000431015 0.003174807 0.000038069 8 1 -0.000163158 -0.000271107 -0.000418445 9 6 -0.000606706 -0.003105206 -0.000035970 10 1 -0.000178067 0.000265433 -0.000416279 11 6 -0.018704100 0.001966730 -0.007498073 12 1 0.000572439 -0.000077490 0.000419307 13 1 0.000489027 -0.000087195 0.000061140 14 6 -0.018452573 -0.002284403 -0.007483128 15 1 0.000512801 0.000077234 0.000058711 16 1 0.000602005 0.000049353 0.000414078 ------------------------------------------------------------------- Cartesian Forces: Max 0.018704100 RMS 0.006032568 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= -0.0018165533 Current lowest Hessian eigenvalue = 0.0000893997 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008770 at pt 35 Maximum DWI gradient std dev = 0.011800918 at pt 35 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 = 0.28150 NET REACTION COORDINATE UP TO THIS POINT = 0.83895 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448259 1.428112 0.547550 2 1 0 0.306408 2.494045 0.445057 3 1 0 -0.006472 1.016859 1.442516 4 6 0 0.449314 -1.446656 0.546681 5 1 0 -0.008715 -1.036259 1.440124 6 1 0 0.305188 -2.511875 0.441870 7 6 0 1.251417 0.717616 -0.265220 8 1 0 1.830382 1.203232 -1.051599 9 6 0 1.251990 -0.735230 -0.265339 10 1 0 1.832089 -1.220090 -1.051488 11 6 0 -1.599654 -0.651287 -0.297207 12 1 0 -1.314713 -1.235739 -1.163017 13 1 0 -2.010731 -1.240216 0.512196 14 6 0 -1.599953 0.686117 -0.297027 15 1 0 -2.013543 1.274665 0.511649 16 1 0 -1.317617 1.271192 -1.163446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080204 0.000000 3 H 1.084838 1.809668 0.000000 4 C 2.874767 3.944601 2.660671 0.000000 5 H 2.660571 3.681373 2.053121 1.084645 0.000000 6 H 3.944000 5.005922 3.681086 1.080024 1.809002 7 C 1.345534 2.133832 2.142007 2.446758 2.751764 8 H 2.125585 2.495732 3.103124 3.388768 3.821816 9 C 2.446797 3.439041 2.751420 1.345285 2.142101 10 H 3.388935 4.285108 3.821558 2.125451 3.103302 11 C 3.038332 3.751952 2.889218 2.354364 2.386966 12 H 3.623563 4.373240 3.684358 2.465633 2.919206 13 H 3.628754 4.395264 3.158629 2.468933 2.216013 14 C 2.336458 2.730110 2.382138 3.075721 2.918271 15 H 2.466840 2.621735 2.227399 3.670487 3.197150 16 H 2.463828 2.592317 2.928280 3.665143 3.717005 6 7 8 9 10 6 H 0.000000 7 C 3.438741 0.000000 8 H 4.284704 1.090603 0.000000 9 C 2.133787 1.452846 2.170340 0.000000 10 H 2.496048 2.170277 2.423322 1.090704 0.000000 11 C 2.763412 3.162835 3.971586 2.853057 3.559401 12 H 2.613095 3.347635 3.981535 2.764832 3.148817 13 H 2.643018 3.883181 4.813527 3.391890 4.148829 14 C 3.795087 2.851721 3.550209 3.186660 3.997718 15 H 4.440638 3.402027 4.150254 3.912427 4.843148 16 H 4.418386 2.777263 3.150718 3.381597 4.017420 11 12 13 14 15 11 C 0.000000 12 H 1.082775 0.000000 13 H 1.082107 1.814057 0.000000 14 C 1.337405 2.127165 2.129399 0.000000 15 H 2.129518 3.097579 2.514883 1.082314 0.000000 16 H 2.127402 2.506932 3.097637 1.082916 1.813910 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): 4.2967240 3.5198642 2.2975536 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 142.5214476321 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000593 -0.000002 0.000009 Rot= 1.000000 -0.000003 -0.000003 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.970511721590E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.24D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=3.04D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.99D-05 Max=3.60D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.93D-06 Max=6.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.18D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.68D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.49D-08 Max=2.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.51D-09 Max=4.39D-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 0.016483654 0.008000734 0.007335377 2 1 0.001880277 0.000744700 0.001051624 3 1 -0.000324662 0.000318631 -0.000622727 4 6 0.015786320 -0.007814804 0.006998145 5 1 -0.000369979 -0.000302380 -0.000650378 6 1 0.001829521 -0.000734758 0.001023442 7 6 0.000251044 0.001960381 -0.000108413 8 1 -0.000033256 -0.000228795 -0.000301762 9 6 0.000075368 -0.001915568 -0.000166234 10 1 -0.000043435 0.000223243 -0.000297010 11 6 -0.017486050 0.000953036 -0.007008260 12 1 -0.000116082 -0.000059137 0.000072949 13 1 -0.000248130 -0.000066698 -0.000181786 14 6 -0.017393344 -0.001171242 -0.007040872 15 1 -0.000214557 0.000059108 -0.000180168 16 1 -0.000076691 0.000033548 0.000076074 ------------------------------------------------------------------- Cartesian Forces: Max 0.017486050 RMS 0.005548162 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 = 0.000003989 at pt 34 Maximum DWI gradient std dev = 0.006897514 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28270 NET REACTION COORDINATE UP TO THIS POINT = 1.12165 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465995 1.436508 0.555280 2 1 0 0.332389 2.503798 0.458747 3 1 0 -0.009006 1.021584 1.437525 4 6 0 0.466293 -1.454867 0.554036 5 1 0 -0.011793 -1.040792 1.434815 6 1 0 0.330669 -2.521561 0.455293 7 6 0 1.251849 0.719507 -0.265284 8 1 0 1.830453 1.200461 -1.055197 9 6 0 1.252228 -0.737080 -0.265465 10 1 0 1.832035 -1.217389 -1.055006 11 6 0 -1.618547 -0.650209 -0.304744 12 1 0 -1.318383 -1.236871 -1.163660 13 1 0 -2.016599 -1.241324 0.509288 14 6 0 -1.618778 0.684830 -0.304609 15 1 0 -2.018961 1.275693 0.508783 16 1 0 -1.320761 1.272020 -1.164047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079943 0.000000 3 H 1.084502 1.808733 0.000000 4 C 2.891375 3.962075 2.671941 0.000000 5 H 2.671868 3.692599 2.062379 1.084342 0.000000 6 H 3.961643 5.025360 3.692429 1.079805 1.808154 7 C 1.343497 2.133852 2.140225 2.452811 2.754229 8 H 2.123935 2.496980 3.103106 3.391360 3.823250 9 C 2.452809 3.445850 2.753868 1.343315 2.140314 10 H 3.391498 4.288079 3.822975 2.123832 3.103240 11 C 3.072352 3.786401 2.901898 2.394063 2.400058 12 H 3.644957 4.398847 3.685274 2.486577 2.915080 13 H 3.651873 4.421113 3.164302 2.492460 2.217219 14 C 2.377121 2.774601 2.395787 3.108551 2.930147 15 H 2.490588 2.653223 2.228688 3.692491 3.201930 16 H 2.485084 2.623670 2.924311 3.685279 3.717066 6 7 8 9 10 6 H 0.000000 7 C 3.445623 0.000000 8 H 4.287700 1.090899 0.000000 9 C 2.133807 1.456587 2.170733 0.000000 10 H 2.497192 2.170677 2.417850 1.090984 0.000000 11 C 2.806966 3.180700 3.985443 2.872358 3.576465 12 H 2.644014 3.352698 3.983405 2.768499 3.152351 13 H 2.674246 3.889418 4.817648 3.397019 4.154464 14 C 3.828672 2.871106 3.567415 3.204065 4.011189 15 H 4.465731 3.406864 4.155680 3.918085 4.846758 16 H 4.443055 2.780534 3.153905 3.385884 4.018603 11 12 13 14 15 11 C 0.000000 12 H 1.082592 0.000000 13 H 1.081901 1.812810 0.000000 14 C 1.335039 2.126297 2.128558 0.000000 15 H 2.128675 3.098523 2.517018 1.082068 0.000000 16 H 2.126510 2.508892 3.098571 1.082701 1.812693 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): 4.2626606 3.4651286 2.2689972 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 142.1839940729 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000565 -0.000004 0.000052 Rot= 1.000000 0.000000 -0.000023 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.939074284422E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-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=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=2.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.89D-04 Max=2.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.52D-05 Max=3.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.30D-06 Max=9.81D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=3.17D-08 Max=2.71D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=4.62D-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 0.014892255 0.006933692 0.006588759 2 1 0.001991392 0.000677620 0.001004441 3 1 0.000020534 0.000453769 -0.000299523 4 6 0.014252460 -0.006793943 0.006266251 5 1 -0.000018002 -0.000441172 -0.000321279 6 1 0.001961145 -0.000672389 0.000989723 7 6 0.000563132 0.001298289 -0.000058675 8 1 0.000027220 -0.000198649 -0.000223702 9 6 0.000395050 -0.001268582 -0.000111708 10 1 0.000019782 0.000193067 -0.000218263 11 6 -0.016075868 0.000556049 -0.006407530 12 1 -0.000442030 -0.000048532 -0.000089115 13 1 -0.000589688 -0.000055972 -0.000293439 14 6 -0.016033582 -0.000711291 -0.006450014 15 1 -0.000557685 0.000050694 -0.000290907 16 1 -0.000406119 0.000027350 -0.000085019 ------------------------------------------------------------------- Cartesian Forces: Max 0.016075868 RMS 0.005035883 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 = 0.000001776 at pt 34 Maximum DWI gradient std dev = 0.004457726 at pt 35 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 = 0.28315 NET REACTION COORDINATE UP TO THIS POINT = 1.40480 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483431 1.444399 0.562874 2 1 0 0.361220 2.513427 0.472651 3 1 0 -0.007827 1.028271 1.435167 4 6 0 0.482991 -1.462605 0.561254 5 1 0 -0.011139 -1.047316 1.432159 6 1 0 0.359128 -2.531168 0.469026 7 6 0 1.252643 0.720884 -0.265293 8 1 0 1.831111 1.197793 -1.058197 9 6 0 1.252824 -0.738429 -0.265538 10 1 0 1.832591 -1.214796 -1.057920 11 6 0 -1.637468 -0.649475 -0.312240 12 1 0 -1.325763 -1.237763 -1.165738 13 1 0 -2.026313 -1.242219 0.504818 14 6 0 -1.637655 0.683933 -0.312155 15 1 0 -2.028229 1.276530 0.504361 16 1 0 -1.327647 1.272643 -1.166081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079767 0.000000 3 H 1.084154 1.807849 0.000000 4 C 2.907005 3.978883 2.684975 0.000000 5 H 2.684939 3.706507 2.075592 1.084023 0.000000 6 H 3.978617 5.044597 3.706439 1.079664 1.807357 7 C 1.342022 2.133638 2.138887 2.458285 2.757720 8 H 2.122481 2.496992 3.102788 3.393783 3.825738 9 C 2.458245 3.451732 2.757330 1.341886 2.138969 10 H 3.393895 4.290365 3.825437 2.122393 3.102883 11 C 3.106179 3.822926 2.919589 2.433212 2.417882 12 H 3.668143 4.427376 3.692773 2.510905 2.917803 13 H 3.676969 4.450419 3.177257 2.519596 2.226853 14 C 2.417228 2.821077 2.414134 3.141275 2.947101 15 H 2.517943 2.690797 2.238315 3.716493 3.213988 16 H 2.509739 2.660312 2.927137 3.707247 3.723742 6 7 8 9 10 6 H 0.000000 7 C 3.451584 0.000000 8 H 4.290022 1.091221 0.000000 9 C 2.133586 1.459313 2.170640 0.000000 10 H 2.497097 2.170588 2.412590 1.091295 0.000000 11 C 2.852638 3.198880 3.999987 2.892038 3.594014 12 H 2.680337 3.360845 3.988653 2.776473 3.160277 13 H 2.711641 3.898513 4.824562 3.405876 4.163417 14 C 3.864487 2.890915 3.585104 3.221825 4.025412 15 H 4.494361 3.415440 4.164408 3.926590 4.853180 16 H 4.470768 2.788146 3.161486 3.393261 4.023202 11 12 13 14 15 11 C 0.000000 12 H 1.082451 0.000000 13 H 1.081726 1.811505 0.000000 14 C 1.333408 2.125746 2.128042 0.000000 15 H 2.128151 3.099090 2.518750 1.081858 0.000000 16 H 2.125928 2.510406 3.099124 1.082532 1.811410 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): 4.2300369 3.4090598 2.2402009 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 141.8281127981 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000552 -0.000005 0.000072 Rot= 1.000000 0.000001 -0.000035 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.910318651320E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-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=1.56D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.71D-04 Max=2.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.15D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.61D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.20D-06 Max=8.61D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.81D-07 Max=1.46D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 27 RMS=2.86D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.29D-09 Max=4.27D-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 0.013346292 0.005909943 0.005829000 2 1 0.001950466 0.000583015 0.000907837 3 1 0.000198498 0.000504296 -0.000116593 4 6 0.012789604 -0.005807592 0.005546036 5 1 0.000163281 -0.000494367 -0.000136331 6 1 0.001926548 -0.000578809 0.000897793 7 6 0.000742787 0.000883263 0.000026395 8 1 0.000052237 -0.000174252 -0.000173116 9 6 0.000589873 -0.000863120 -0.000024997 10 1 0.000046552 0.000169108 -0.000168258 11 6 -0.014631853 0.000348986 -0.005782062 12 1 -0.000582601 -0.000038294 -0.000162293 13 1 -0.000734759 -0.000045785 -0.000333712 14 6 -0.014597038 -0.000460243 -0.005819379 15 1 -0.000706880 0.000042436 -0.000331194 16 1 -0.000553009 0.000021415 -0.000159128 ------------------------------------------------------------------- Cartesian Forces: Max 0.014631853 RMS 0.004529565 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 = 0.000000746 at pt 34 Maximum DWI gradient std dev = 0.003427216 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 = 0.28329 NET REACTION COORDINATE UP TO THIS POINT = 1.68810 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500625 1.451790 0.570299 2 1 0 0.391678 2.522653 0.486336 3 1 0 -0.004266 1.036162 1.434566 4 6 0 0.499487 -1.469871 0.568321 5 1 0 -0.008111 -1.055060 1.431258 6 1 0 0.389224 -2.540380 0.482561 7 6 0 1.253741 0.721915 -0.265206 8 1 0 1.832083 1.195196 -1.060830 9 6 0 1.253725 -0.739440 -0.265518 10 1 0 1.833473 -1.212274 -1.060475 11 6 0 -1.656438 -0.648940 -0.319684 12 1 0 -1.335418 -1.238490 -1.168698 13 1 0 -2.038490 -1.242965 0.499441 14 6 0 -1.656575 0.683269 -0.319642 15 1 0 -2.039979 1.277236 0.499030 16 1 0 -1.336859 1.273134 -1.169004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079660 0.000000 3 H 1.083799 1.807088 0.000000 4 C 2.921662 3.994821 2.698953 0.000000 5 H 2.698955 3.721926 2.091228 1.083690 0.000000 6 H 3.994688 5.063035 3.721935 1.079584 1.806676 7 C 1.340884 2.133219 2.137886 2.463248 2.761865 8 H 2.121133 2.496123 3.102334 3.395958 3.828900 9 C 2.463176 3.456827 2.761446 1.340780 2.137965 10 H 3.396048 4.291977 3.828574 2.121050 3.102399 11 C 3.139754 3.860498 2.940515 2.471941 2.438793 12 H 3.692259 4.457376 3.704456 2.537253 2.924922 13 H 3.703219 4.481714 3.194830 2.549031 2.241881 14 C 2.456854 2.868497 2.435550 3.173814 2.967300 15 H 2.547591 2.732065 2.253324 3.741696 3.230656 16 H 2.536423 2.699868 2.934372 3.730221 3.734625 6 7 8 9 10 6 H 0.000000 7 C 3.456749 0.000000 8 H 4.291670 1.091556 0.000000 9 C 2.133159 1.461355 2.170216 0.000000 10 H 2.496133 2.170168 2.407470 1.091621 0.000000 11 C 2.899289 3.217351 4.014962 2.912073 3.611869 12 H 2.719553 3.370939 3.995940 2.787194 3.170848 13 H 2.752702 3.909504 4.833261 3.417218 4.174491 14 C 3.901376 2.911082 3.603078 3.239888 4.040093 15 H 4.524985 3.426518 4.175256 3.937004 4.861414 16 H 4.499991 2.798554 3.171746 3.402627 4.029893 11 12 13 14 15 11 C 0.000000 12 H 1.082335 0.000000 13 H 1.081570 1.810254 0.000000 14 C 1.332209 2.125370 2.127705 0.000000 15 H 2.127804 3.099452 2.520201 1.081675 0.000000 16 H 2.125522 2.511625 3.099475 1.082393 1.810175 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): 4.1992176 3.3525554 2.2114920 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 141.4648443374 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000533 -0.000004 0.000076 Rot= 1.000000 0.000002 -0.000044 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.884302344592E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.57D-04 Max=2.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.87D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.77D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.13D-06 Max=7.86D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 26 RMS=2.57D-08 Max=2.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.77D-09 Max=3.50D-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 0.011872177 0.004981457 0.005104393 2 1 0.001824958 0.000483610 0.000796206 3 1 0.000289784 0.000504168 -0.000010638 4 6 0.011400827 -0.004908055 0.004866208 5 1 0.000257777 -0.000496193 -0.000028839 6 1 0.001802102 -0.000479701 0.000787298 7 6 0.000863512 0.000609740 0.000109608 8 1 0.000060251 -0.000152645 -0.000138784 9 6 0.000729779 -0.000596539 0.000060425 10 1 0.000055694 0.000148227 -0.000135089 11 6 -0.013210563 0.000225276 -0.005164428 12 1 -0.000629742 -0.000029019 -0.000191986 13 1 -0.000782939 -0.000035870 -0.000337499 14 6 -0.013168789 -0.000304342 -0.005191913 15 1 -0.000759013 0.000034063 -0.000335142 16 1 -0.000605815 0.000015822 -0.000189820 ------------------------------------------------------------------- Cartesian Forces: Max 0.013210563 RMS 0.004042964 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 = 0.000000225 at pt 34 Maximum DWI gradient std dev = 0.003039406 at pt 71 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 = 0.28334 NET REACTION COORDINATE UP TO THIS POINT = 1.97144 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517632 1.458706 0.577554 2 1 0 0.422981 2.531327 0.499608 3 1 0 0.001014 1.044760 1.435228 4 6 0 0.515839 -1.476687 0.575243 5 1 0 -0.003364 -1.063524 1.431619 6 1 0 0.420125 -2.549038 0.495674 7 6 0 1.255139 0.722700 -0.265005 8 1 0 1.833234 1.192660 -1.063239 9 6 0 1.254933 -0.740212 -0.265387 10 1 0 1.834542 -1.209807 -1.062819 11 6 0 -1.675502 -0.648533 -0.327076 12 1 0 -1.346620 -1.239091 -1.172249 13 1 0 -2.052460 -1.243580 0.493483 14 6 0 -1.675570 0.682761 -0.327069 15 1 0 -2.053537 1.277829 0.493119 16 1 0 -1.347658 1.273527 -1.172524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079606 0.000000 3 H 1.083444 1.806467 0.000000 4 C 2.935394 4.009803 2.713358 0.000000 5 H 2.713394 3.738097 2.108291 1.083354 0.000000 6 H 4.009766 5.080367 3.738154 1.079551 1.806125 7 C 1.339973 2.132663 2.137135 2.467768 2.766398 8 H 2.119856 2.494660 3.101813 3.397877 3.832464 9 C 2.467672 3.461261 2.765959 1.339893 2.137212 10 H 3.397946 4.292990 3.832119 2.119775 3.101857 11 C 3.173113 3.898531 2.963724 2.510377 2.461965 12 H 3.716901 4.488055 3.719009 2.564943 2.935181 13 H 3.730253 4.514174 3.215608 2.580152 2.260821 14 C 2.496111 2.916249 2.459201 3.206190 2.989777 15 H 2.578906 2.775687 2.272239 3.767731 3.250527 16 H 2.564443 2.741030 2.944762 3.753796 3.748399 6 7 8 9 10 6 H 0.000000 7 C 3.461235 0.000000 8 H 4.292714 1.091895 0.000000 9 C 2.132598 1.462912 2.169561 0.000000 10 H 2.494597 2.169516 2.402468 1.091954 0.000000 11 C 2.946267 3.236168 4.030280 2.932518 3.629980 12 H 2.760311 3.382434 4.004593 2.799885 3.183178 13 H 2.796051 3.921959 4.843270 3.430468 4.187123 14 C 3.938701 2.931638 3.621277 3.258298 4.055123 15 H 4.556745 3.439514 4.187659 3.948898 4.870979 16 H 4.529895 2.810970 3.183796 3.413433 4.037992 11 12 13 14 15 11 C 0.000000 12 H 1.082238 0.000000 13 H 1.081432 1.809114 0.000000 14 C 1.331293 2.125100 2.127472 0.000000 15 H 2.127558 3.099688 2.521409 1.081514 0.000000 16 H 2.125224 2.512618 3.099702 1.082278 1.809046 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): 4.1702862 3.2959662 2.1829687 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 141.0990633201 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000507 -0.000003 0.000071 Rot= 1.000000 0.000002 -0.000051 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.861006370823E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.72D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.45D-04 Max=1.88D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.65D-05 Max=2.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.66D-07 Max=1.13D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.26D-08 Max=2.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.27D-09 Max=2.94D-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 0.010482924 0.004151666 0.004429082 2 1 0.001654201 0.000389102 0.000684233 3 1 0.000335958 0.000474169 0.000052894 4 6 0.010089582 -0.004099913 0.004232917 5 1 0.000307724 -0.000467674 0.000036588 6 1 0.001630976 -0.000385619 0.000675354 7 6 0.000954212 0.000425349 0.000180349 8 1 0.000060737 -0.000132579 -0.000113899 9 6 0.000840641 -0.000417429 0.000134462 10 1 0.000056878 0.000128938 -0.000111515 11 6 -0.011841634 0.000146362 -0.004570761 12 1 -0.000629128 -0.000021252 -0.000199167 13 1 -0.000781972 -0.000026839 -0.000323465 14 6 -0.011790420 -0.000201532 -0.004588252 15 1 -0.000761243 0.000026214 -0.000321193 16 1 -0.000609437 0.000011038 -0.000197627 ------------------------------------------------------------------- Cartesian Forces: Max 0.011841634 RMS 0.003582736 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 = 0.000000084 at pt 15 Maximum DWI gradient std dev = 0.002954637 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 = 0.28336 NET REACTION COORDINATE UP TO THIS POINT = 2.25479 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534486 1.465159 0.584642 2 1 0 0.454554 2.539358 0.512363 3 1 0 0.007711 1.053711 1.436889 4 6 0 0.532081 -1.483059 0.582022 5 1 0 0.002809 -1.072350 1.432983 6 1 0 0.451235 -2.557049 0.508248 7 6 0 1.256865 0.723304 -0.264683 8 1 0 1.834504 1.190190 -1.065509 9 6 0 1.256479 -0.740810 -0.265137 10 1 0 1.835731 -1.207401 -1.065042 11 6 0 -1.694706 -0.648215 -0.334421 12 1 0 -1.358981 -1.239588 -1.176221 13 1 0 -2.067895 -1.244074 0.487111 14 6 0 -1.694682 0.682364 -0.334437 15 1 0 -2.068566 1.278319 0.486796 16 1 0 -1.359641 1.273843 -1.176467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079592 0.000000 3 H 1.083101 1.805981 0.000000 4 C 2.948220 4.023767 2.727813 0.000000 5 H 2.727877 3.754471 2.126070 1.083026 0.000000 6 H 4.023794 5.096410 3.754553 1.079552 1.805700 7 C 1.339228 2.132031 2.136563 2.471893 2.771118 8 H 2.118643 2.492828 3.101257 3.399547 3.836229 9 C 2.471780 3.465125 2.770671 1.339166 2.136638 10 H 3.399598 4.293490 3.835876 2.118563 3.101285 11 C 3.206295 3.936621 2.988698 2.548611 2.487000 12 H 3.741859 4.518922 3.735694 2.593609 2.947946 13 H 3.757904 4.547279 3.238832 2.612661 2.282976 14 C 2.535086 2.963901 2.484680 3.238429 3.014012 15 H 2.611583 2.820817 2.294352 3.794422 3.272844 16 H 2.593419 2.782980 2.957658 3.777751 3.764322 6 7 8 9 10 6 H 0.000000 7 C 3.465137 0.000000 8 H 4.293243 1.092233 0.000000 9 C 2.131963 1.464113 2.168748 0.000000 10 H 2.492713 2.168705 2.397591 1.092285 0.000000 11 C 2.993126 3.255411 4.045929 2.953451 3.648353 12 H 2.801788 3.395069 4.014277 2.814158 3.196807 13 H 2.840839 3.935708 4.854378 3.445376 4.201050 14 C 3.976037 2.952655 3.639712 3.277130 4.070480 15 H 4.589107 3.454164 4.201353 3.962097 4.881653 16 H 4.559964 2.824986 3.197166 3.425410 4.047145 11 12 13 14 15 11 C 0.000000 12 H 1.082155 0.000000 13 H 1.081311 1.808108 0.000000 14 C 1.330579 2.124899 2.127297 0.000000 15 H 2.127369 3.099837 2.522393 1.081376 0.000000 16 H 2.124998 2.513431 3.099843 1.082181 1.808049 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): 4.1432674 3.2394251 2.1546547 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 140.7330883426 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000472 -0.000002 0.000061 Rot= 1.000000 0.000001 -0.000057 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.840341091398E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-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=1.68D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=6.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.61D-07 Max=9.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 21 RMS=2.20D-08 Max=1.81D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.76D-09 Max=2.75D-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 0.009186408 0.003413160 0.003809344 2 1 0.001461692 0.000303972 0.000577949 3 1 0.000357183 0.000426851 0.000091989 4 6 0.008860723 -0.003377102 0.003649703 5 1 0.000332998 -0.000421470 0.000077969 6 1 0.001438228 -0.000301214 0.000568983 7 6 0.001027732 0.000299472 0.000235347 8 1 0.000058014 -0.000113583 -0.000094872 9 6 0.000933055 -0.000295554 0.000193456 10 1 0.000054540 0.000110635 -0.000093712 11 6 -0.010544619 0.000094441 -0.004010572 12 1 -0.000602961 -0.000015148 -0.000193873 13 1 -0.000754489 -0.000019187 -0.000300879 14 6 -0.010485939 -0.000131964 -0.004019611 15 1 -0.000736295 0.000019423 -0.000298618 16 1 -0.000586269 0.000007269 -0.000192604 ------------------------------------------------------------------- Cartesian Forces: Max 0.010544619 RMS 0.003152973 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 = 0.000000217 at pt 15 Maximum DWI gradient std dev = 0.003007270 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 = 0.28336 NET REACTION COORDINATE UP TO THIS POINT = 2.53816 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551206 1.471140 0.591565 2 1 0 0.485918 2.546681 0.524522 3 1 0 0.015697 1.062727 1.439407 4 6 0 0.548225 -1.488976 0.588660 5 1 0 0.010293 -1.081248 1.435217 6 1 0 0.482074 -2.564347 0.520201 7 6 0 1.258967 0.723771 -0.264234 8 1 0 1.835868 1.187803 -1.067696 9 6 0 1.258411 -0.741277 -0.264762 10 1 0 1.837010 -1.205073 -1.067204 11 6 0 -1.714097 -0.647961 -0.341720 12 1 0 -1.372277 -1.240003 -1.180501 13 1 0 -2.084628 -1.244457 0.480417 14 6 0 -1.713955 0.682051 -0.341746 15 1 0 -2.084891 1.278712 0.480156 16 1 0 -1.372567 1.274098 -1.180719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079605 0.000000 3 H 1.082777 1.805614 0.000000 4 C 2.960119 4.036647 2.741996 0.000000 5 H 2.742083 3.770604 2.143986 1.082714 0.000000 6 H 4.036710 5.111031 3.770691 1.079577 1.805384 7 C 1.338610 2.131371 2.136119 2.475647 2.775862 8 H 2.117495 2.490798 3.100683 3.400983 3.840037 9 C 2.475525 3.468484 2.775421 1.338562 2.136190 10 H 3.401018 4.293565 3.839688 2.117418 3.100700 11 C 3.239322 3.974440 3.015138 2.586699 2.513715 12 H 3.767001 4.549612 3.754059 2.623022 2.962884 13 H 3.786085 4.580653 3.264066 2.646398 2.308024 14 C 2.573847 3.011097 2.511796 3.270546 3.039712 15 H 2.645458 2.866840 2.319328 3.821670 3.297173 16 H 2.623113 2.825116 2.972712 3.801937 3.781941 6 7 8 9 10 6 H 0.000000 7 C 3.468518 0.000000 8 H 4.293344 1.092563 0.000000 9 C 2.131303 1.465048 2.167835 0.000000 10 H 2.490650 2.167795 2.392876 1.092610 0.000000 11 C 3.039508 3.275173 4.061936 2.974968 3.667024 12 H 2.843395 3.408723 4.024818 2.829810 3.211476 13 H 2.886460 3.950703 4.866501 3.461848 4.216151 14 C 4.013053 2.974224 3.658419 3.296475 4.086181 15 H 4.621689 3.470368 4.216214 3.976547 4.893344 16 H 4.589824 2.840383 3.211585 3.438424 4.057162 11 12 13 14 15 11 C 0.000000 12 H 1.082085 0.000000 13 H 1.081208 1.807239 0.000000 14 C 1.330012 2.124746 2.127154 0.000000 15 H 2.127213 3.099923 2.523169 1.081259 0.000000 16 H 2.124823 2.514101 3.099923 1.082100 1.807189 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): 4.1181936 3.1829731 2.1265514 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 140.3681717050 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000428 -0.000002 0.000048 Rot= 1.000000 0.000001 -0.000063 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.822167194856E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=1.65D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.33D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.04D-06 Max=6.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.57D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.14D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.53D-09 Max=2.52D-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 0.007987440 0.002757712 0.003248162 2 1 0.001262545 0.000230370 0.000480103 3 1 0.000363113 0.000370152 0.000115923 4 6 0.007718779 -0.002732859 0.003119267 5 1 0.000342872 -0.000365630 0.000104270 6 1 0.001239492 -0.000228491 0.000471311 7 6 0.001089325 0.000212780 0.000273888 8 1 0.000054059 -0.000095512 -0.000079785 9 6 0.001011003 -0.000211683 0.000236152 10 1 0.000050749 0.000093136 -0.000079668 11 6 -0.009331986 0.000059796 -0.003489568 12 1 -0.000562662 -0.000010531 -0.000181302 13 1 -0.000711815 -0.000013074 -0.000274404 14 6 -0.009269059 -0.000084516 -0.003492127 15 1 -0.000695722 0.000013906 -0.000272141 16 1 -0.000548133 0.000004444 -0.000180081 ------------------------------------------------------------------- Cartesian Forces: Max 0.009331986 RMS 0.002756198 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 = 0.000000307 at pt 68 Maximum DWI gradient std dev = 0.003109050 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 = 0.28336 NET REACTION COORDINATE UP TO THIS POINT = 2.82152 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567793 1.476622 0.598327 2 1 0 0.516643 2.553244 0.536019 3 1 0 0.024929 1.071551 1.442705 4 6 0 0.564268 -1.494406 0.595157 5 1 0 0.019049 -1.089956 1.438247 6 1 0 0.512217 -2.570885 0.531471 7 6 0 1.261507 0.724134 -0.263657 8 1 0 1.837325 1.185528 -1.069842 9 6 0 1.260789 -0.741644 -0.264262 10 1 0 1.838373 -1.202852 -1.069348 11 6 0 -1.733715 -0.647756 -0.348970 12 1 0 -1.386358 -1.240351 -1.185004 13 1 0 -2.102563 -1.244740 0.473455 14 6 0 -1.733433 0.681802 -0.348997 15 1 0 -2.102411 1.279018 0.473254 16 1 0 -1.386277 1.274305 -1.185188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079635 0.000000 3 H 1.082478 1.805347 0.000000 4 C 2.971032 4.048362 2.755605 0.000000 5 H 2.755705 3.786096 2.161519 1.082425 0.000000 6 H 4.048441 5.124133 3.786176 1.079616 1.805161 7 C 1.338094 2.130716 2.135766 2.479037 2.780486 8 H 2.116421 2.488703 3.100107 3.402197 3.843757 9 C 2.478913 3.471382 2.780065 1.338055 2.135831 10 H 3.402219 4.293301 3.843422 2.116347 3.100115 11 C 3.272200 4.011697 3.042851 2.624675 2.542021 12 H 3.792218 4.579814 3.773788 2.653009 2.979804 13 H 3.814735 4.613982 3.291029 2.681256 2.335812 14 C 2.612432 3.057513 2.540460 3.302535 3.066685 15 H 2.680425 2.913251 2.347009 3.849405 3.323228 16 H 2.653346 2.866940 2.989721 3.826227 3.800932 6 7 8 9 10 6 H 0.000000 7 C 3.471428 0.000000 8 H 4.293105 1.092880 0.000000 9 C 2.130650 1.465778 2.166875 0.000000 10 H 2.488539 2.166837 2.388380 1.092923 0.000000 11 C 3.085096 3.295560 4.078347 2.997173 3.686040 12 H 2.884648 3.423342 4.036122 2.846728 3.227022 13 H 2.932422 3.966959 4.879620 3.479866 4.232372 14 C 4.049462 2.996454 3.677455 3.316435 4.102271 15 H 4.654183 3.488105 4.232187 3.992258 4.906025 16 H 4.619165 2.857038 3.226887 3.452407 4.067935 11 12 13 14 15 11 C 0.000000 12 H 1.082025 0.000000 13 H 1.081121 1.806504 0.000000 14 C 1.329558 2.124627 2.127028 0.000000 15 H 2.127075 3.099964 2.523758 1.081161 0.000000 16 H 2.124686 2.514656 3.099959 1.082032 1.806461 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): 4.0951234 3.1266143 2.0986582 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 140.0051452616 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000375 -0.000001 0.000034 Rot= 1.000000 0.000001 -0.000068 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.806312857802E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.62D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.23D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.23D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.02D-06 Max=6.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.53D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.09D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.32D-09 Max=2.62D-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 0.006888408 0.002179165 0.002746253 2 1 0.001067306 0.000169071 0.000392354 3 1 0.000358489 0.000309463 0.000129456 4 6 0.006667122 -0.002162140 0.002642804 5 1 0.000341785 -0.000305626 0.000120040 6 1 0.001045390 -0.000168086 0.000384044 7 6 0.001139981 0.000152468 0.000296245 8 1 0.000049928 -0.000078415 -0.000067414 9 6 0.001074966 -0.000153213 0.000262525 10 1 0.000046632 0.000076491 -0.000068122 11 6 -0.008210487 0.000036586 -0.003010802 12 1 -0.000514789 -0.000007114 -0.000164518 13 1 -0.000660301 -0.000008420 -0.000246553 14 6 -0.008146446 -0.000052248 -0.003008755 15 1 -0.000646058 0.000009636 -0.000244319 16 1 -0.000501926 0.000002382 -0.000163237 ------------------------------------------------------------------- Cartesian Forces: Max 0.008210487 RMS 0.002393715 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 = 0.000000357 at pt 68 Maximum DWI gradient std dev = 0.003205547 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 = 0.28336 NET REACTION COORDINATE UP TO THIS POINT = 3.10487 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584235 1.481563 0.604925 2 1 0 0.546338 2.559008 0.546805 3 1 0 0.035388 1.079930 1.446727 4 6 0 0.580193 -1.499305 0.601509 5 1 0 0.029059 -1.098223 1.442021 6 1 0 0.541283 -2.576626 0.542013 7 6 0 1.264559 0.724414 -0.262957 8 1 0 1.838891 1.183401 -1.071975 9 6 0 1.263684 -0.741934 -0.263639 10 1 0 1.839831 -1.200776 -1.071500 11 6 0 -1.753600 -0.647588 -0.356165 12 1 0 -1.401112 -1.240647 -1.189653 13 1 0 -2.121637 -1.244935 0.466266 14 6 0 -1.753156 0.681603 -0.356182 15 1 0 -2.121060 1.279249 0.466133 16 1 0 -1.400650 1.274473 -1.189797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079676 0.000000 3 H 1.082208 1.805159 0.000000 4 C 2.980873 4.058823 2.768331 0.000000 5 H 2.768438 3.800569 2.178167 1.082163 0.000000 6 H 4.058904 5.135638 3.800636 1.079663 1.805010 7 C 1.337659 2.130091 2.135479 2.482053 2.784855 8 H 2.115432 2.486651 3.099546 3.403202 3.847269 9 C 2.481933 3.473848 2.784466 1.337629 2.135536 10 H 3.403214 4.292786 3.846960 2.115364 3.099548 11 C 3.304913 4.048126 3.071679 2.662546 2.571851 12 H 3.817399 4.609254 3.794615 2.683419 2.998564 13 H 3.843795 4.646994 3.319496 2.717146 2.366245 14 C 2.650860 3.102854 2.570609 3.334374 3.094771 15 H 2.716398 2.959612 2.377301 3.877559 3.350783 16 H 2.683968 2.908020 3.008540 3.850502 3.821024 6 7 8 9 10 6 H 0.000000 7 C 3.473898 0.000000 8 H 4.292615 1.093177 0.000000 9 C 2.130030 1.466349 2.165915 0.000000 10 H 2.486486 2.165881 2.384178 1.093216 0.000000 11 C 3.129600 3.316679 4.095229 3.020176 3.705464 12 H 2.925133 3.438900 4.048145 2.864848 3.243341 13 H 2.978301 3.984523 4.893749 3.499452 4.249694 14 C 4.085004 3.019457 3.696885 3.337116 4.118808 15 H 4.686320 3.507396 4.249256 4.009269 4.919705 16 H 4.647712 2.874880 3.242963 3.467325 4.079408 11 12 13 14 15 11 C 0.000000 12 H 1.081974 0.000000 13 H 1.081049 1.805891 0.000000 14 C 1.329191 2.124536 2.126910 0.000000 15 H 2.126946 3.099972 2.524184 1.081081 0.000000 16 H 2.124579 2.515120 3.099965 1.081975 1.805856 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): 4.0741430 3.0703468 2.0709808 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 139.6447202159 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000313 0.000000 0.000019 Rot= 1.000000 0.000001 -0.000072 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.792586012753E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.15D-05 Max=2.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.58D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.00D-06 Max=6.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.49D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.04D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.13D-09 Max=2.45D-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 0.005890139 0.001673744 0.002302533 2 1 0.000883724 0.000119848 0.000315849 3 1 0.000345762 0.000248755 0.000135089 4 6 0.005707901 -0.001662095 0.002219951 5 1 0.000332062 -0.000245494 0.000127635 6 1 0.000863529 -0.000119631 0.000308270 7 6 0.001178023 0.000109995 0.000303358 8 1 0.000046364 -0.000062479 -0.000056815 9 6 0.001123420 -0.000111815 0.000273411 10 1 0.000042996 0.000060904 -0.000058122 11 6 -0.007182653 0.000021094 -0.002575505 12 1 -0.000463551 -0.000004608 -0.000145553 13 1 -0.000604034 -0.000005018 -0.000218818 14 6 -0.007120117 -0.000030547 -0.002570446 15 1 -0.000591483 0.000006458 -0.000216660 16 1 -0.000452081 0.000000889 -0.000144180 ------------------------------------------------------------------- Cartesian Forces: Max 0.007182653 RMS 0.002065909 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 = 0.000000381 at pt 45 Maximum DWI gradient std dev = 0.003263219 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 = 0.28335 NET REACTION COORDINATE UP TO THIS POINT = 3.38823 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600507 1.485909 0.611355 2 1 0 0.574658 2.563944 0.556859 3 1 0 0.047043 1.087618 1.451414 4 6 0 0.595969 -1.503618 0.607710 5 1 0 0.040290 -1.105802 1.446482 6 1 0 0.568937 -2.581543 0.551811 7 6 0 1.268198 0.724631 -0.262141 8 1 0 1.840608 1.181467 -1.074101 9 6 0 1.267169 -0.742164 -0.262902 10 1 0 1.841420 -1.198892 -1.073668 11 6 0 -1.773780 -0.647449 -0.363292 12 1 0 -1.416446 -1.240900 -1.194377 13 1 0 -2.141800 -1.245055 0.458885 14 6 0 -1.773155 0.681443 -0.363291 15 1 0 -2.140789 1.279415 0.458825 16 1 0 -1.415589 1.274611 -1.194473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079721 0.000000 3 H 1.081969 1.805033 0.000000 4 C 2.989532 4.067935 2.779867 0.000000 5 H 2.779972 3.813662 2.193437 1.081931 0.000000 6 H 4.068010 5.145493 3.813713 1.079713 1.804915 7 C 1.337293 2.129515 2.135241 2.484678 2.788842 8 H 2.114544 2.484734 3.099017 3.404012 3.850466 9 C 2.484566 3.475907 2.788492 1.337268 2.135289 10 H 3.404016 4.292114 3.850189 2.114483 3.099015 11 C 3.337423 4.083489 3.101454 2.700293 2.603117 12 H 3.842428 4.637689 3.816283 2.714103 3.019018 13 H 3.873197 4.679445 3.349255 2.753976 2.399219 14 C 2.689121 3.146857 2.602163 3.366019 3.123797 15 H 2.753290 3.005541 2.410110 3.906057 3.379620 16 H 2.714830 2.947987 3.029023 3.874633 3.841951 6 7 8 9 10 6 H 0.000000 7 C 3.475956 0.000000 8 H 4.291967 1.093449 0.000000 9 C 2.129460 1.466795 2.165002 0.000000 10 H 2.484576 2.164971 2.380360 1.093484 0.000000 11 C 3.172768 3.338633 4.112662 3.044080 3.725372 12 H 2.964497 3.455386 4.060878 2.884124 3.260372 13 H 3.023728 4.003451 4.908933 3.520645 4.268124 14 C 4.119453 3.043342 3.716794 3.358617 4.135874 15 H 4.717866 3.528282 4.267432 4.027635 4.934422 16 H 4.675230 2.893862 3.259752 3.483159 4.091566 11 12 13 14 15 11 C 0.000000 12 H 1.081931 0.000000 13 H 1.080992 1.805389 0.000000 14 C 1.328893 2.124465 2.126797 0.000000 15 H 2.126823 3.099958 2.524470 1.081017 0.000000 16 H 2.124495 2.515511 3.099949 1.081927 1.805362 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): 4.0553582 3.0141842 2.0435353 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 139.2876326302 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000243 0.000000 0.000006 Rot= 1.000000 0.000001 -0.000075 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.780783389693E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.08D-05 Max=2.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.83D-07 Max=6.25D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.46D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.99D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.05D-09 Max=2.22D-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 0.004992500 0.001239627 0.001914629 2 1 0.000717422 0.000081714 0.000251199 3 1 0.000326396 0.000191169 0.000134226 4 6 0.004842315 -0.001231589 0.001849040 5 1 0.000315168 -0.000188420 0.000128405 6 1 0.000699311 -0.000082056 0.000244500 7 6 0.001200479 0.000079596 0.000296879 8 1 0.000043935 -0.000047978 -0.000047239 9 6 0.001153894 -0.000081956 0.000270470 10 1 0.000040471 0.000046671 -0.000048929 11 6 -0.006248322 0.000010857 -0.002183732 12 1 -0.000411817 -0.000002774 -0.000125846 13 1 -0.000545936 -0.000002616 -0.000192162 14 6 -0.006189258 -0.000016215 -0.002176928 15 1 -0.000534964 0.000004165 -0.000190121 16 1 -0.000401595 -0.000000194 -0.000124392 ------------------------------------------------------------------- Cartesian Forces: Max 0.006248322 RMS 0.001772471 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 = 0.000000389 at pt 45 Maximum DWI gradient std dev = 0.003265736 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 = 0.28335 NET REACTION COORDINATE UP TO THIS POINT = 3.67157 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616569 1.489605 0.617609 2 1 0 0.601325 2.568038 0.566199 3 1 0 0.059821 1.094385 1.456682 4 6 0 0.611553 -1.507286 0.613751 5 1 0 0.052662 -1.112461 1.451544 6 1 0 0.594913 -2.585623 0.560889 7 6 0 1.272499 0.724795 -0.261224 8 1 0 1.842549 1.179771 -1.076206 9 6 0 1.271314 -0.742345 -0.262065 10 1 0 1.843210 -1.197246 -1.075837 11 6 0 -1.794274 -0.647334 -0.370332 12 1 0 -1.432273 -1.241121 -1.199107 13 1 0 -2.163006 -1.245112 0.451343 14 6 0 -1.793452 0.681315 -0.370305 15 1 0 -2.161552 1.279527 0.451362 16 1 0 -1.431005 1.274724 -1.199146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079766 0.000000 3 H 1.081763 1.804949 0.000000 4 C 2.996897 4.075614 2.789917 0.000000 5 H 2.790015 3.825042 2.206864 1.081732 0.000000 6 H 4.075680 5.153668 3.825079 1.079760 1.804857 7 C 1.336984 2.129001 2.135038 2.486889 2.792327 8 H 2.113773 2.483026 3.098538 3.404641 3.853251 9 C 2.486788 3.477577 2.792022 1.336964 2.135077 10 H 3.404640 4.291377 3.853012 2.113719 3.098532 11 C 3.369673 4.117597 3.131970 2.737872 2.635668 12 H 3.867179 4.664924 3.838509 2.744909 3.040976 13 H 3.902865 4.711139 3.380076 2.791647 2.434581 14 C 2.727179 3.189313 2.634982 3.397409 3.153554 15 H 2.791008 3.050727 2.445290 3.934820 3.409504 16 H 2.745784 2.986548 3.050984 3.898489 3.863428 6 7 8 9 10 6 H 0.000000 7 C 3.477623 0.000000 8 H 4.291255 1.093689 0.000000 9 C 2.128954 1.467141 2.164178 0.000000 10 H 2.482883 2.164150 2.377017 1.093720 0.000000 11 C 3.214397 3.361509 4.130745 3.068970 3.745855 12 H 3.002458 3.472786 4.074344 2.904515 3.278095 13 H 3.068401 4.023802 4.925234 3.543484 4.287695 14 C 4.152625 3.068199 3.737280 3.381022 4.153562 15 H 4.748629 3.550805 4.286752 4.047408 4.950238 16 H 4.701525 2.913941 3.277238 3.499887 4.104427 11 12 13 14 15 11 C 0.000000 12 H 1.081895 0.000000 13 H 1.080949 1.804985 0.000000 14 C 1.328649 2.124411 2.126687 0.000000 15 H 2.126704 3.099930 2.524640 1.080968 0.000000 16 H 2.124430 2.515845 3.099921 1.081887 1.804965 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): 4.0388788 2.9581707 2.0163485 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 138.9346965745 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000168 0.000000 -0.000006 Rot= 1.000000 0.000001 -0.000077 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770697889393E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=2.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.66D-06 Max=3.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.67D-07 Max=6.23D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.93D-09 Max=2.06D-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 0.004194601 0.000876054 0.001579132 2 1 0.000572068 0.000053153 0.000198300 3 1 0.000301567 0.000139252 0.000127871 4 6 0.004070663 -0.000870381 0.001527267 5 1 0.000292346 -0.000136967 0.000123357 6 1 0.000556181 -0.000053824 0.000192528 7 6 0.001204319 0.000057427 0.000279367 8 1 0.000042982 -0.000035221 -0.000038187 9 6 0.001164009 -0.000059996 0.000256311 10 1 0.000039459 0.000034118 -0.000040059 11 6 -0.005405721 0.000004191 -0.001834781 12 1 -0.000361545 -0.000001420 -0.000106407 13 1 -0.000488235 -0.000000965 -0.000167247 14 6 -0.005351458 -0.000006967 -0.001827191 15 1 -0.000478742 0.000002541 -0.000165354 16 1 -0.000352493 -0.000000995 -0.000104906 ------------------------------------------------------------------- Cartesian Forces: Max 0.005405721 RMS 0.001512525 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 = 0.000000384 at pt 45 Maximum DWI gradient std dev = 0.003215063 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 = 0.28334 NET REACTION COORDINATE UP TO THIS POINT = 3.95491 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632374 1.492606 0.623672 2 1 0 0.626153 2.571292 0.574882 3 1 0 0.073582 1.100035 1.462408 4 6 0 0.626894 -1.510263 0.619614 5 1 0 0.066034 -1.118005 1.457082 6 1 0 0.619034 -2.588865 0.569308 7 6 0 1.277523 0.724919 -0.260222 8 1 0 1.844826 1.178352 -1.078247 9 6 0 1.276178 -0.742488 -0.261145 10 1 0 1.845310 -1.195879 -1.077959 11 6 0 -1.815083 -0.647238 -0.377259 12 1 0 -1.448503 -1.241315 -1.203771 13 1 0 -2.185211 -1.245119 0.443671 14 6 0 -1.814051 0.681211 -0.377200 15 1 0 -2.183307 1.279597 0.443774 16 1 0 -1.446809 1.274816 -1.203744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079807 0.000000 3 H 1.081590 1.804892 0.000000 4 C 3.002876 4.081800 2.798233 0.000000 5 H 2.798321 3.834439 2.218059 1.081565 0.000000 6 H 4.081855 5.160165 3.834465 1.079804 1.804822 7 C 1.336723 2.128561 2.134863 2.488668 2.795212 8 H 2.113132 2.481588 3.098123 3.405105 3.855548 9 C 2.488579 3.478880 2.794952 1.336707 2.134892 10 H 3.405101 4.290664 3.855347 2.113085 3.098116 11 C 3.401594 4.150318 3.162973 2.775216 2.669275 12 H 3.891518 4.690818 3.860981 2.775669 3.064174 13 H 3.932724 4.741938 3.411703 2.830051 2.472096 14 C 2.764977 3.230087 2.668845 3.428471 3.183785 15 H 2.829451 3.094952 2.482621 3.963769 3.440177 16 H 2.776667 3.023496 3.074167 3.921931 3.885135 6 7 8 9 10 6 H 0.000000 7 C 3.478922 0.000000 8 H 4.290563 1.093892 0.000000 9 C 2.128521 1.467408 2.163479 0.000000 10 H 2.481462 2.163456 2.374231 1.093920 0.000000 11 C 3.254356 3.385369 4.149590 3.094907 3.767023 12 H 3.038817 3.491071 4.088589 2.925962 3.296528 13 H 3.112109 4.045620 4.942736 3.567998 4.308466 14 C 4.184397 3.094095 3.758456 3.404394 4.171984 15 H 4.778480 3.574999 4.307279 4.068632 4.967233 16 H 4.726463 2.935064 3.295438 3.517479 4.118033 11 12 13 14 15 11 C 0.000000 12 H 1.081864 0.000000 13 H 1.080918 1.804666 0.000000 14 C 1.328450 2.124371 2.126579 0.000000 15 H 2.126589 3.099894 2.524717 1.080932 0.000000 16 H 2.124381 2.516131 3.099885 1.081854 1.804652 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): 4.0247929 2.9023903 1.9894533 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 138.5867779405 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000090 0.000000 -0.000013 Rot= 1.000000 0.000000 -0.000077 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762125202472E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=1.55D-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=3.00D-05 Max=2.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.54D-07 Max=6.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.40D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.39D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.96D-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 0.003494521 0.000582210 0.001291702 2 1 0.000449384 0.000032427 0.000156233 3 1 0.000272536 0.000094945 0.000117056 4 6 0.003392039 -0.000578032 0.001250812 5 1 0.000264938 -0.000093075 0.000113553 6 1 0.000435674 -0.000033225 0.000151361 7 6 0.001187605 0.000040959 0.000254322 8 1 0.000043541 -0.000024473 -0.000029465 9 6 0.001152416 -0.000043569 0.000234460 10 1 0.000040040 0.000023525 -0.000031347 11 6 -0.004652037 -0.000000094 -0.001527352 12 1 -0.000314001 -0.000000396 -0.000087907 13 1 -0.000432671 0.000000160 -0.000144544 14 6 -0.004603369 -0.000001143 -0.001519673 15 1 -0.000424547 0.000001390 -0.000142812 16 1 -0.000306068 -0.000001611 -0.000086398 ------------------------------------------------------------------- Cartesian Forces: Max 0.004652037 RMS 0.001284627 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 = 0.000000369 at pt 45 Maximum DWI gradient std dev = 0.003128628 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 = 0.28334 NET REACTION COORDINATE UP TO THIS POINT = 4.23825 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647870 1.494891 0.629523 2 1 0 0.649069 2.573730 0.582991 3 1 0 0.088120 1.104437 1.468426 4 6 0 0.641937 -1.512527 0.625278 5 1 0 0.080192 -1.122304 1.462929 6 1 0 0.641232 -2.591295 0.577155 7 6 0 1.283311 0.725011 -0.259152 8 1 0 1.847582 1.177238 -1.080152 9 6 0 1.281801 -0.742600 -0.260157 10 1 0 1.847864 -1.194818 -1.079960 11 6 0 -1.836196 -0.647157 -0.384043 12 1 0 -1.465034 -1.241487 -1.208292 13 1 0 -2.208374 -1.245086 0.435898 14 6 0 -1.834943 0.681127 -0.383946 15 1 0 -2.206015 1.279635 0.436089 16 1 0 -1.462901 1.274891 -1.208190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079843 0.000000 3 H 1.081450 1.804850 0.000000 4 C 3.007427 4.086482 2.804660 0.000000 5 H 2.804735 3.841690 2.226763 1.081430 0.000000 6 H 4.086527 5.165034 3.841709 1.079841 1.804797 7 C 1.336504 2.128199 2.134707 2.490010 2.797433 8 H 2.112629 2.480458 3.097783 3.405423 3.857308 9 C 2.489933 3.479842 2.797217 1.336491 2.134728 10 H 3.405416 4.290044 3.857143 2.112590 3.097775 11 C 3.433114 4.181604 3.194168 2.812247 2.703629 12 H 3.915315 4.715295 3.883358 2.806201 3.088259 13 H 3.962714 4.771790 3.443873 2.869087 2.511454 14 C 2.802444 3.269133 2.703450 3.459130 3.214195 15 H 2.868522 3.138116 2.521799 3.992843 3.471376 16 H 2.807302 3.058714 3.098224 3.944825 3.906732 6 7 8 9 10 6 H 0.000000 7 C 3.479879 0.000000 8 H 4.289963 1.094053 0.000000 9 C 2.128166 1.467612 2.162933 0.000000 10 H 2.480351 2.162913 2.372056 1.094078 0.000000 11 C 3.292600 3.410244 4.169317 3.121916 3.789002 12 H 3.073460 3.510183 4.103666 2.948381 3.315712 13 H 3.154755 4.068936 4.961536 3.594205 4.330522 14 C 4.214724 3.121059 3.780452 3.428763 4.191262 15 H 4.807370 3.600885 4.329102 4.091339 4.985506 16 H 4.749971 2.957148 3.314397 3.535877 4.132442 11 12 13 14 15 11 C 0.000000 12 H 1.081839 0.000000 13 H 1.080897 1.804419 0.000000 14 C 1.328285 2.124341 2.126474 0.000000 15 H 2.126478 3.099854 2.524722 1.080909 0.000000 16 H 2.124344 2.516379 3.099845 1.081827 1.804410 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): 4.0131360 2.8469662 1.9628799 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 138.2446936849 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= 0.000012 0.000000 -0.000017 Rot= 1.000000 0.000000 -0.000073 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754869875913E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=1.54D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.19D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.66D-09 Max=1.87D-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 0.002888811 0.000355960 0.001047236 2 1 0.000349194 0.000017867 0.000123355 3 1 0.000240795 0.000059456 0.000103041 4 6 0.002803832 -0.000352687 0.001015015 5 1 0.000234507 -0.000057935 0.000100300 6 1 0.000337497 -0.000018649 0.000119308 7 6 0.001150265 0.000028565 0.000225837 8 1 0.000045325 -0.000015888 -0.000021165 9 6 0.001119502 -0.000031154 0.000209010 10 1 0.000041952 0.000015058 -0.000022915 11 6 -0.003983599 -0.000002856 -0.001259599 12 1 -0.000269918 0.000000421 -0.000070711 13 1 -0.000380563 0.000000950 -0.000124371 14 6 -0.003940856 0.000002475 -0.001252305 15 1 -0.000373690 0.000000544 -0.000122800 16 1 -0.000263055 -0.000002126 -0.000069237 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983599 RMS 0.001086763 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 = 0.000000348 at pt 45 Maximum DWI gradient std dev = 0.003033119 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 = 0.28333 NET REACTION COORDINATE UP TO THIS POINT = 4.52158 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663012 1.496481 0.635129 2 1 0 0.670114 2.575411 0.590607 3 1 0 0.103164 1.107563 1.474538 4 6 0 0.656632 -1.514096 0.630707 5 1 0 0.094862 -1.125328 1.468882 6 1 0 0.661553 -2.592966 0.584513 7 6 0 1.289884 0.725076 -0.258025 8 1 0 1.850986 1.176431 -1.081831 9 6 0 1.288203 -0.742690 -0.259110 10 1 0 1.851045 -1.194071 -1.081745 11 6 0 -1.857586 -0.647088 -0.390645 12 1 0 -1.481744 -1.241641 -1.212583 13 1 0 -2.232471 -1.245024 0.428043 14 6 0 -1.856106 0.681059 -0.390507 15 1 0 -2.229657 1.279649 0.428324 16 1 0 -1.479163 1.274950 -1.212401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079872 0.000000 3 H 1.081340 1.804812 0.000000 4 C 3.010586 4.089726 2.809176 0.000000 5 H 2.809239 3.846785 2.232914 1.081324 0.000000 6 H 4.089761 5.168388 3.846799 1.079871 1.804774 7 C 1.336322 2.127917 2.134567 2.490932 2.798978 8 H 2.112266 2.479648 3.097524 3.405613 3.858523 9 C 2.490866 3.480495 2.798802 1.336310 2.134580 10 H 3.405605 4.289563 3.858392 2.112233 3.097515 11 C 3.464176 4.211487 3.225252 2.848887 2.738359 12 H 3.938443 4.738341 3.905294 2.836301 3.112792 13 H 3.992813 4.800745 3.476350 2.908674 2.552284 14 C 2.839507 3.306500 2.738437 3.489331 3.244478 15 H 2.908147 3.180253 2.562466 4.022018 3.502865 16 H 2.837491 3.092155 3.122726 3.967044 3.927871 6 7 8 9 10 6 H 0.000000 7 C 3.480528 0.000000 8 H 4.289500 1.094173 0.000000 9 C 2.127890 1.467767 2.162549 0.000000 10 H 2.479559 2.162532 2.370502 1.094195 0.000000 11 C 3.329180 3.436130 4.190044 3.149989 3.811922 12 H 3.106342 3.530026 4.119619 2.971645 3.335695 13 H 3.196374 4.093772 4.981745 3.622108 4.353981 14 C 4.243643 3.149086 3.803401 3.454129 4.211519 15 H 4.835353 3.628469 4.352341 4.115551 5.005170 16 H 4.772037 2.980069 3.334164 3.554989 4.147700 11 12 13 14 15 11 C 0.000000 12 H 1.081819 0.000000 13 H 1.080887 1.804233 0.000000 14 C 1.328148 2.124319 2.126375 0.000000 15 H 2.126373 3.099815 2.524675 1.080895 0.000000 16 H 2.124316 2.516593 3.099807 1.081806 1.804229 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): 4.0038601 2.7920519 1.9366447 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 137.9090623761 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000063 0.000000 -0.000017 Rot= 1.000000 0.000000 -0.000066 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.748750450300E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.63D-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=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.78D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.33D-07 Max=6.17D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=1.97D-08 Max=1.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.53D-09 Max=1.79D-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 0.002372023 0.000192765 0.000840227 2 1 0.000269735 0.000008080 0.000097639 3 1 0.000207978 0.000033103 0.000087273 4 6 0.002301289 -0.000190019 0.000814767 5 1 0.000202741 -0.000031868 0.000085091 6 1 0.000259828 -0.000008759 0.000094319 7 6 0.001094399 0.000019199 0.000197858 8 1 0.000047811 -0.000009467 -0.000013549 9 6 0.001067636 -0.000021752 0.000183883 10 1 0.000044678 0.000008722 -0.000015071 11 6 -0.003395818 -0.000004716 -0.001029075 12 1 -0.000229626 0.000001133 -0.000054936 13 1 -0.000332827 0.000001566 -0.000106924 14 6 -0.003358987 0.000004772 -0.001022469 15 1 -0.000327082 -0.000000140 -0.000105506 16 1 -0.000223779 -0.000002618 -0.000053527 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395818 RMS 0.000916399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000320 at pt 45 Maximum DWI gradient std dev = 0.002952619 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 = 0.28333 NET REACTION COORDINATE UP TO THIS POINT = 4.80492 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677760 1.497441 0.640447 2 1 0 0.689429 2.576429 0.597778 3 1 0 0.118409 1.109497 1.480531 4 6 0 0.670937 -1.515034 0.635859 5 1 0 0.109734 -1.127160 1.474724 6 1 0 0.680140 -2.593974 0.591432 7 6 0 1.297237 0.725121 -0.256838 8 1 0 1.855215 1.175909 -1.083180 9 6 0 1.295381 -0.742761 -0.258002 10 1 0 1.855033 -1.193616 -1.083201 11 6 0 -1.879225 -0.647030 -0.397028 12 1 0 -1.498481 -1.241780 -1.216546 13 1 0 -2.257507 -1.244941 0.420109 14 6 0 -1.877514 0.681002 -0.396846 15 1 0 -2.254241 1.279647 0.420482 16 1 0 -1.495447 1.274995 -1.216277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079894 0.000000 3 H 1.081257 1.804773 0.000000 4 C 3.012487 4.091682 2.811925 0.000000 5 H 2.811975 3.849890 2.236681 1.081245 0.000000 6 H 4.091710 5.170415 3.849901 1.079893 1.804747 7 C 1.336169 2.127707 2.134439 2.491477 2.799896 8 H 2.112030 2.479140 3.097341 3.405699 3.859236 9 C 2.491420 3.480885 2.799754 1.336160 2.134446 10 H 3.405690 4.289238 3.859134 2.112004 3.097332 11 C 3.494751 4.240083 3.255942 2.885067 2.773074 12 H 3.960780 4.759983 3.926457 2.865736 3.137264 13 H 4.023060 4.828961 3.508968 2.948777 2.594208 14 C 2.876105 3.342322 2.773421 3.519042 3.274352 15 H 2.948296 3.221532 2.604251 4.051333 3.534477 16 H 2.867008 3.123813 3.147173 3.988470 3.948220 6 7 8 9 10 6 H 0.000000 7 C 3.480915 0.000000 8 H 4.289190 1.094253 0.000000 9 C 2.127686 1.467885 2.162320 0.000000 10 H 2.479067 2.162306 2.369526 1.094273 0.000000 11 C 3.364223 3.462999 4.211882 3.179091 3.835919 12 H 3.137452 3.550462 4.136458 2.995579 3.356509 13 H 3.237130 4.120147 5.003487 3.651717 4.378991 14 C 4.271271 3.178144 3.827435 3.480466 4.232870 15 H 4.862588 3.657767 4.377144 4.141291 5.026353 16 H 4.792694 3.003659 3.354768 3.574682 4.163828 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080884 1.804098 0.000000 14 C 1.328033 2.124303 2.126280 0.000000 15 H 2.126275 3.099778 2.524591 1.080890 0.000000 16 H 2.124296 2.516777 3.099771 1.081791 1.804098 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): 3.9968161 2.7378148 1.9107403 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 137.5801682281 Hartrees. Integral buffers will 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\fm1914\YEAR 3\TS\butadiene_ethene_IRCofTS_day2.chk" B after Tr= -0.000131 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000056 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.743603032809E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.94D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.25D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.82D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.96D-08 Max=1.38D-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 0.001936647 0.000085080 0.000665348 2 1 0.000208148 0.000001975 0.000077094 3 1 0.000175668 0.000015307 0.000071185 4 6 0.001877492 -0.000082625 0.000645095 5 1 0.000171264 -0.000014298 0.000069396 6 1 0.000199799 -0.000002508 0.000074403 7 6 0.001023933 0.000012132 0.000173311 8 1 0.000050400 -0.000005034 -0.000006906 9 6 0.001000875 -0.000014662 0.000161985 10 1 0.000047612 0.000004346 -0.000008147 11 6 -0.002883138 -0.000006140 -0.000832753 12 1 -0.000193203 0.000001845 -0.000040490 13 1 -0.000289987 0.000002152 -0.000092310 14 6 -0.002851989 0.000006397 -0.000827007 15 1 -0.000285229 -0.000000799 -0.000091037 16 1 -0.000188294 -0.000003170 -0.000039166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883138 RMS 0.000770654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000289 at pt 45 Maximum DWI gradient std dev = 0.002912699 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 = 0.28334 NET REACTION COORDINATE UP TO THIS POINT = 5.08826 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692088 1.497887 0.645422 2 1 0 0.707219 2.576914 0.604495 3 1 0 0.133543 1.110437 1.486193 4 6 0 0.684821 -1.515456 0.640675 5 1 0 0.124488 -1.127995 1.480238 6 1 0 0.697200 -2.594447 0.597905 7 6 0 1.305354 0.725150 -0.255574 8 1 0 1.860439 1.175625 -1.084095 9 6 0 1.303319 -0.742820 -0.256813 10 1 0 1.860009 -1.193408 -1.084218 11 6 0 -1.901080 -0.646980 -0.403154 12 1 0 -1.515053 -1.241905 -1.220057 13 1 0 -2.283538 -1.244844 0.412078 14 6 0 -1.899139 0.680955 -0.402925 15 1 0 -2.279825 1.279637 0.412541 16 1 0 -1.511567 1.275027 -1.219699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079910 0.000000 3 H 1.081196 1.804730 0.000000 4 C 3.013355 4.092592 2.813205 0.000000 5 H 2.813244 3.851344 2.238458 1.081187 0.000000 6 H 4.092613 5.171375 3.851355 1.079909 1.804714 7 C 1.336043 2.127561 2.134324 2.491714 2.800292 8 H 2.111902 2.478884 3.097225 3.405705 3.859533 9 C 2.491666 3.481067 2.800180 1.336035 2.134326 10 H 3.405696 4.289057 3.859456 2.111880 3.097216 11 C 3.524838 4.267561 3.286007 2.920739 2.807396 12 H 3.982203 4.780258 3.946540 2.894236 3.161118 13 H 4.053562 4.856695 3.541660 2.989422 2.636894 14 C 2.912192 3.376782 2.808028 3.548264 3.303585 15 H 2.989001 3.262239 2.646829 4.080897 3.566145 16 H 2.895590 3.153666 3.171015 4.008979 3.967474 6 7 8 9 10 6 H 0.000000 7 C 3.481093 0.000000 8 H 4.289020 1.094301 0.000000 9 C 2.127544 1.467973 2.162223 0.000000 10 H 2.478826 2.162212 2.369033 1.094318 0.000000 11 C 3.397913 3.490808 4.234926 3.209170 3.861117 12 H 3.166769 3.571306 4.154141 3.019958 3.378143 13 H 3.277310 4.148105 5.026902 3.683067 4.405738 14 C 4.297779 3.208183 3.852677 3.507737 4.255419 15 H 4.889332 3.688812 4.403694 4.168607 5.049204 16 H 4.811982 3.027696 3.376195 3.594779 4.180795 11 12 13 14 15 11 C 0.000000 12 H 1.081796 0.000000 13 H 1.080888 1.804007 0.000000 14 C 1.327936 2.124292 2.126193 0.000000 15 H 2.126184 3.099747 2.524484 1.080892 0.000000 16 H 2.124282 2.516934 3.099739 1.081782 1.804010 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): 3.9917610 2.6844192 1.8851332