Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4724. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4576 0.68882 -0.2538 H -1.98594 1.24377 0.51127 H -1.29483 1.24165 -1.17113 C -1.4554 -0.69296 -0.25429 H -1.29057 -1.24462 -1.17194 H -1.9819 -1.25022 0.51036 C 0.3818 -1.40974 0.50977 H 0.06516 -1.03999 1.48005 H 0.26984 -2.48035 0.40115 C 1.26139 -0.70373 -0.28497 H 1.84853 -1.22019 -1.04387 C 1.25913 0.70736 -0.28513 H 1.8444 1.2255 -1.04432 C 0.37745 1.41077 0.50966 H 0.06254 1.04034 1.48025 H 0.26217 2.48102 0.40079 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457596 0.688815 -0.253803 2 1 0 -1.985944 1.243766 0.511265 3 1 0 -1.294831 1.241653 -1.171132 4 6 0 -1.455402 -0.692957 -0.254292 5 1 0 -1.290565 -1.244624 -1.171942 6 1 0 -1.981895 -1.250221 0.510355 7 6 0 0.381797 -1.409740 0.509772 8 1 0 0.065162 -1.039988 1.480050 9 1 0 0.269835 -2.480348 0.401153 10 6 0 1.261392 -0.703733 -0.284973 11 1 0 1.848531 -1.220187 -1.043869 12 6 0 1.259127 0.707357 -0.285133 13 1 0 1.844397 1.225502 -1.044317 14 6 0 0.377448 1.410774 0.509660 15 1 0 0.062542 1.040335 1.480253 16 1 0 0.262174 2.481016 0.400790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082798 0.000000 3 H 1.083335 1.818819 0.000000 4 C 1.381774 2.149058 2.146880 0.000000 5 H 2.146873 3.083638 2.486281 1.083323 0.000000 6 H 2.149113 2.493990 3.083649 1.082785 1.818816 7 C 2.893155 3.556303 3.558989 2.114917 2.377440 8 H 2.883366 3.218868 3.752897 2.332485 2.985454 9 H 3.668321 4.355421 4.332846 2.569206 2.537024 10 C 3.055005 3.869359 3.332279 2.716989 2.755315 11 H 3.898585 4.815880 3.994694 3.437641 3.141803 12 C 2.716967 3.384150 2.755570 3.054586 3.331304 13 H 3.437456 4.134209 3.141830 3.897858 3.993219 14 C 2.114589 2.369286 2.377011 2.892861 3.558257 15 H 2.332667 2.275218 2.985437 2.883939 3.753142 16 H 2.568674 2.568468 2.535986 3.667875 4.331845 6 7 8 9 10 6 H 0.000000 7 C 2.369069 0.000000 8 H 2.274851 1.085548 0.000000 9 H 2.568156 1.081913 1.811228 0.000000 10 C 3.383801 1.379766 2.158550 2.147164 0.000000 11 H 4.133845 2.145003 3.095649 2.483621 1.089670 12 C 3.868997 2.425630 2.755837 3.407514 1.411092 13 H 4.815259 3.391002 3.830216 4.278078 2.153705 14 C 3.556318 2.820517 2.654320 3.894122 2.425683 15 H 3.219794 2.654548 2.080325 3.688175 2.755910 16 H 4.355454 3.894120 3.687965 4.961370 3.407541 11 12 13 14 15 11 H 0.000000 12 C 2.153718 0.000000 13 H 2.445693 1.089668 0.000000 14 C 3.391090 1.379800 2.145020 0.000000 15 H 3.830262 2.158536 3.095601 1.085561 0.000000 16 H 4.278139 2.147154 2.483562 1.081924 1.811258 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991852 3.8661192 2.4556130 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470530952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860206121 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280353 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862550 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280321 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856139 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 4.268511 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850783 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865332 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153840 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862499 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153958 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862492 0.000000 0.000000 0.000000 14 C 0.000000 4.268402 0.000000 0.000000 15 H 0.000000 0.000000 0.850799 0.000000 16 H 0.000000 0.000000 0.000000 0.865342 Mulliken charges: 1 1 C -0.280353 2 H 0.137450 3 H 0.143867 4 C -0.280321 5 H 0.143861 6 H 0.137455 7 C -0.268511 8 H 0.149217 9 H 0.134668 10 C -0.153840 11 H 0.137501 12 C -0.153958 13 H 0.137508 14 C -0.268402 15 H 0.149201 16 H 0.134658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000964 4 C 0.000995 7 C 0.015374 10 C -0.016339 12 C -0.016450 14 C 0.015457 APT charges: 1 1 C -0.280353 2 H 0.137450 3 H 0.143867 4 C -0.280321 5 H 0.143861 6 H 0.137455 7 C -0.268511 8 H 0.149217 9 H 0.134668 10 C -0.153840 11 H 0.137501 12 C -0.153958 13 H 0.137508 14 C -0.268402 15 H 0.149201 16 H 0.134658 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000964 4 C 0.000995 7 C 0.015374 10 C -0.016339 12 C -0.016450 14 C 0.015457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0006 Z= 0.1478 Tot= 0.5517 N-N= 1.440470530952D+02 E-N=-2.461440338177D+02 KE=-2.102704964743D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.476 -0.013 60.151 -7.646 -0.012 24.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002501 -0.000046086 -0.000010566 2 1 -0.000001415 0.000001237 -0.000003778 3 1 -0.000009557 -0.000000319 -0.000000476 4 6 -0.000004925 0.000037228 -0.000006171 5 1 -0.000007196 -0.000003265 0.000000428 6 1 -0.000013877 0.000002413 -0.000006013 7 6 0.000023859 0.000013780 -0.000007983 8 1 0.000017150 -0.000003861 0.000013620 9 1 -0.000000664 0.000001573 -0.000006024 10 6 -0.000022034 -0.000035936 0.000014286 11 1 0.000000352 -0.000001161 0.000000682 12 6 -0.000025940 0.000047145 0.000020926 13 1 0.000003239 0.000001879 0.000003361 14 6 0.000039399 -0.000014106 -0.000013416 15 1 0.000003816 0.000000909 0.000001913 16 1 0.000000293 -0.000001432 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047145 RMS 0.000016297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468012 0.696102 -0.243054 2 1 0 -2.022755 1.241045 0.511166 3 1 0 -1.331451 1.238935 -1.171134 4 6 0 -1.465805 -0.700272 -0.243544 5 1 0 -1.327177 -1.242021 -1.171935 6 1 0 -2.018734 -1.247603 0.510256 7 6 0 0.337927 -1.404941 0.509500 8 1 0 0.051905 -1.043895 1.493315 9 1 0 0.238037 -2.477201 0.401953 10 6 0 1.236429 -0.697924 -0.282965 11 1 0 1.827178 -1.222865 -1.032938 12 6 0 1.234183 0.701479 -0.283124 13 1 0 1.823051 1.228127 -1.033375 14 6 0 0.333584 1.405848 0.509390 15 1 0 0.049274 1.044216 1.493504 16 1 0 0.230401 2.477784 0.401600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083305 0.000000 3 H 1.083813 1.818802 0.000000 4 C 1.396376 2.156036 2.153834 0.000000 5 H 2.153828 3.079330 2.480960 1.083799 0.000000 6 H 2.156098 2.488651 3.079335 1.083289 1.818804 7 C 2.870912 3.545993 3.549850 2.077759 2.371991 8 H 2.890107 3.238793 3.771509 2.331995 3.007437 9 H 3.660122 4.352984 4.329846 2.545039 2.540215 10 C 3.042845 3.874600 3.336806 2.702523 2.767379 11 H 3.894179 4.824634 4.007055 3.426366 3.157474 12 C 2.702498 3.395537 2.767652 3.042435 3.335827 13 H 3.426187 4.144394 3.157527 3.893473 4.005592 14 C 2.077416 2.362096 2.371574 2.870618 3.549111 15 H 2.332160 2.301528 3.007426 2.890680 3.771744 16 H 2.544519 2.572594 2.539217 3.659695 4.328858 6 7 8 9 10 6 H 0.000000 7 C 2.361908 0.000000 8 H 2.301185 1.086304 0.000000 9 H 2.572287 1.082260 1.811100 0.000000 10 C 3.395208 1.391107 2.162861 2.152145 0.000000 11 H 4.144044 2.151774 3.092827 2.481459 1.089498 12 C 3.874254 2.422506 2.756783 3.400831 1.399406 13 H 4.824039 3.393980 3.831867 4.278071 2.148700 14 C 3.546012 2.810792 2.654937 3.885710 2.422563 15 H 3.239732 2.655175 2.088112 3.691544 2.756852 16 H 4.353037 3.885712 3.691332 4.954992 3.400860 11 12 13 14 15 11 H 0.000000 12 C 2.148712 0.000000 13 H 2.450995 1.089495 0.000000 14 C 3.394072 1.391148 2.151795 0.000000 15 H 3.831906 2.162842 3.092770 1.086320 0.000000 16 H 4.278130 2.152135 2.481397 1.082272 1.811127 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149880 3.9045814 2.4736333 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1645411075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.050547 -0.000071 0.008201 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.111553892982 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013986446 0.008131925 0.005647606 2 1 -0.000798513 -0.000323206 -0.000486387 3 1 -0.000867388 -0.000322767 -0.000223786 4 6 0.014002014 -0.008100053 0.005650977 5 1 -0.000864881 0.000315715 -0.000222462 6 1 -0.000813441 0.000324926 -0.000488753 7 6 -0.015789633 0.003658578 -0.003223638 8 1 0.001167149 -0.000425308 0.000492782 9 1 -0.000258508 0.000205719 -0.000179704 10 6 0.002104796 0.005662377 -0.002596256 11 1 0.000441475 -0.000181529 0.000568065 12 6 0.002118769 -0.005644153 -0.002588555 13 1 0.000444806 0.000183971 0.000571506 14 6 -0.015769686 -0.003706537 -0.003227358 15 1 0.001152414 0.000426364 0.000479812 16 1 -0.000255817 -0.000206025 -0.000173850 ------------------------------------------------------------------- Cartesian Forces: Max 0.015789633 RMS 0.005058315 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 = 0.000020148 at pt 45 Maximum DWI gradient std dev = 0.028398933 at pt 34 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452589 0.704769 -0.236796 2 1 0 -2.034621 1.237704 0.505736 3 1 0 -1.342944 1.235589 -1.175609 4 6 0 -1.450367 -0.708907 -0.237275 5 1 0 -1.338645 -1.238756 -1.176377 6 1 0 -2.030751 -1.244254 0.504795 7 6 0 0.320644 -1.400941 0.505705 8 1 0 0.066881 -1.049000 1.502018 9 1 0 0.235089 -2.474937 0.399718 10 6 0 1.238685 -0.691761 -0.285763 11 1 0 1.833548 -1.225639 -1.025605 12 6 0 1.236463 0.695334 -0.285915 13 1 0 1.829475 1.230939 -1.025992 14 6 0 0.316320 1.401801 0.505591 15 1 0 0.064081 1.049315 1.502105 16 1 0 0.227505 2.475527 0.399437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083575 0.000000 3 H 1.084049 1.818060 0.000000 4 C 1.413678 2.163958 2.161730 0.000000 5 H 2.161732 3.073555 2.474349 1.084036 0.000000 6 H 2.164005 2.481961 3.073509 1.083564 1.818070 7 C 2.851259 3.536909 3.541981 2.041424 2.368321 8 H 2.899650 3.261580 3.791654 2.332991 3.030728 9 H 3.655671 4.352761 4.328954 2.522971 2.547324 10 C 3.032433 3.881216 3.342351 2.689543 2.781192 11 H 3.891965 4.834853 4.021225 3.416515 3.175802 12 C 2.689517 3.408939 2.781505 3.032048 3.341379 13 H 3.416376 4.156618 3.175948 3.891328 4.019825 14 C 2.041085 2.356661 2.367955 2.850985 3.541252 15 H 2.332975 2.330835 3.030605 2.900059 3.791725 16 H 2.522517 2.580837 2.546472 3.655308 4.328038 6 7 8 9 10 6 H 0.000000 7 C 2.356610 0.000000 8 H 2.330802 1.086692 0.000000 9 H 2.580630 1.082598 1.810153 0.000000 10 C 3.408730 1.404335 2.167234 2.157963 0.000000 11 H 4.156354 2.159750 3.088882 2.479387 1.089153 12 C 3.880968 2.420693 2.758138 3.394622 1.387097 13 H 4.834380 3.398449 3.833496 4.278812 2.143303 14 C 3.536997 2.802745 2.657351 3.879033 2.420743 15 H 3.262424 2.657517 2.098318 3.696600 2.758172 16 H 4.352883 3.879043 3.696454 4.950469 3.394657 11 12 13 14 15 11 H 0.000000 12 C 2.143313 0.000000 13 H 2.456582 1.089151 0.000000 14 C 3.398527 1.404365 2.159764 0.000000 15 H 3.833504 2.167209 3.088831 1.086697 0.000000 16 H 4.278872 2.157959 2.479346 1.082610 1.810155 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260032 3.9383151 2.4886766 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2407088371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000205 -0.000001 0.000165 Rot= 1.000000 -0.000001 0.000054 0.000000 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) = 0.107300892382 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029456374 0.016291239 0.012068869 2 1 -0.001755998 -0.000647650 -0.000960127 3 1 -0.001762354 -0.000641170 -0.000542531 4 6 0.029490489 -0.016214649 0.012078676 5 1 -0.001761128 0.000632298 -0.000540670 6 1 -0.001764348 0.000645360 -0.000962355 7 6 -0.032897372 0.007806979 -0.007418898 8 1 0.002360496 -0.000869569 0.001120147 9 1 -0.000494806 0.000406920 -0.000363580 10 6 0.004011158 0.010455277 -0.005165879 11 1 0.001040333 -0.000450257 0.001251806 12 6 0.004049227 -0.010435415 -0.005159773 13 1 0.001043050 0.000454808 0.001255224 14 6 -0.032877188 -0.007901141 -0.007418791 15 1 0.002351664 0.000874213 0.001117466 16 1 -0.000489598 -0.000407242 -0.000359585 ------------------------------------------------------------------- Cartesian Forces: Max 0.032897372 RMS 0.010504223 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 = 0.000013457 at pt 17 Maximum DWI gradient std dev = 0.010490355 at pt 17 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436998 0.713310 -0.230368 2 1 0 -2.046001 1.233813 0.500081 3 1 0 -1.353833 1.231715 -1.179422 4 6 0 -1.434757 -0.717407 -0.230843 5 1 0 -1.349526 -1.234932 -1.180177 6 1 0 -2.042180 -1.240384 0.499131 7 6 0 0.303264 -1.396871 0.501676 8 1 0 0.081421 -1.054310 1.509570 9 1 0 0.232034 -2.472593 0.397466 10 6 0 1.240776 -0.686399 -0.288491 11 1 0 1.840477 -1.228689 -1.017586 12 6 0 1.238573 0.689982 -0.288640 13 1 0 1.836416 1.234018 -1.017956 14 6 0 0.298950 1.397680 0.501564 15 1 0 0.078576 1.054659 1.509635 16 1 0 0.224480 2.473180 0.397207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084142 0.000000 3 H 1.084602 1.816543 0.000000 4 C 1.430718 2.171435 2.169199 0.000000 5 H 2.169202 3.066439 2.466651 1.084588 0.000000 6 H 2.171482 2.474200 3.066371 1.084127 1.816556 7 C 2.831477 3.526974 3.532919 2.004738 2.363593 8 H 2.908171 3.283367 3.810057 2.332667 3.052044 9 H 3.651003 4.351714 4.327059 2.500729 2.553839 10 C 3.022091 3.887410 3.347373 2.676333 2.793861 11 H 3.890105 4.844785 4.035268 3.406983 3.194151 12 C 2.676307 3.421441 2.794196 3.021717 3.346400 13 H 3.406857 4.168645 3.194333 3.889496 4.033889 14 C 2.004396 2.350669 2.363249 2.831210 3.532192 15 H 2.332616 2.359052 3.051913 2.908550 3.810092 16 H 2.500300 2.588763 2.553050 3.650666 4.326169 6 7 8 9 10 6 H 0.000000 7 C 2.350660 0.000000 8 H 2.359087 1.087387 0.000000 9 H 2.588576 1.083102 1.808587 0.000000 10 C 3.421264 1.417061 2.170826 2.163003 0.000000 11 H 4.168405 2.167826 3.084024 2.477248 1.088715 12 C 3.887189 2.419578 2.759549 3.389062 1.376383 13 H 4.844350 3.403148 3.834689 4.279769 2.138904 14 C 3.527078 2.794554 2.660009 3.872251 2.419630 15 H 3.284197 2.660162 2.108970 3.701618 2.759574 16 H 4.351861 3.872263 3.701487 4.945779 3.389097 11 12 13 14 15 11 H 0.000000 12 C 2.138913 0.000000 13 H 2.462710 1.088712 0.000000 14 C 3.403225 1.417092 2.167840 0.000000 15 H 3.834686 2.170801 3.083973 1.087399 0.000000 16 H 4.279827 2.163000 2.477206 1.083114 1.808588 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372480 3.9731543 2.5035696 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270836665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000157 0.000000 0.000164 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100382498924 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.65D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041921486 0.021993957 0.017437334 2 1 -0.002366272 -0.000980195 -0.001337273 3 1 -0.002317984 -0.000969498 -0.000666938 4 6 0.041971675 -0.021881162 0.017448448 5 1 -0.002317035 0.000958574 -0.000664616 6 1 -0.002376308 0.000975708 -0.001338718 7 6 -0.046273617 0.011353047 -0.011345093 8 1 0.003178389 -0.001231717 0.001423267 9 1 -0.000736743 0.000572235 -0.000535612 10 6 0.004953573 0.012420667 -0.006884272 11 1 0.001584513 -0.000711350 0.001895128 12 6 0.004997302 -0.012398223 -0.006877786 13 1 0.001586618 0.000717883 0.001898454 14 6 -0.046245281 -0.011486813 -0.011339827 15 1 0.003170103 0.001239966 0.001419077 16 1 -0.000730420 -0.000573081 -0.000531573 ------------------------------------------------------------------- Cartesian Forces: Max 0.046273617 RMS 0.014729005 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 = 0.000021087 at pt 28 Maximum DWI gradient std dev = 0.006505763 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78382 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421054 0.721402 -0.223690 2 1 0 -2.056423 1.229388 0.494352 3 1 0 -1.363760 1.227318 -1.182378 4 6 0 -1.418793 -0.725456 -0.224161 5 1 0 -1.359450 -1.230582 -1.183124 6 1 0 -2.052645 -1.235979 0.493397 7 6 0 0.285789 -1.392524 0.497196 8 1 0 0.095208 -1.059717 1.515855 9 1 0 0.228497 -2.470031 0.394949 10 6 0 1.242513 -0.682046 -0.291018 11 1 0 1.847859 -1.232070 -1.008811 12 6 0 1.240326 0.685637 -0.291164 13 1 0 1.843805 1.237430 -1.009168 14 6 0 0.281486 1.393283 0.497086 15 1 0 0.092330 1.060104 1.515903 16 1 0 0.220969 2.470614 0.394706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085048 0.000000 3 H 1.085503 1.814170 0.000000 4 C 1.446860 2.178129 2.175898 0.000000 5 H 2.175902 3.057965 2.457903 1.085488 0.000000 6 H 2.178179 2.465370 3.057878 1.085031 1.814186 7 C 2.810991 3.515734 3.522151 1.967469 2.357225 8 H 2.915039 3.303481 3.826170 2.330576 3.070783 9 H 3.645405 4.349303 4.323613 2.477984 2.558930 10 C 3.011443 3.892732 3.351544 2.662500 2.804810 11 H 3.888220 4.854039 4.048853 3.397551 3.212042 12 C 2.662475 3.432383 2.805163 3.011077 3.350570 13 H 3.397435 4.180002 3.212254 3.887635 4.047491 14 C 1.967125 2.343648 2.356900 2.810729 3.521426 15 H 2.330500 2.385238 3.070648 2.915397 3.826179 16 H 2.477578 2.595590 2.558192 3.645090 4.322745 6 7 8 9 10 6 H 0.000000 7 C 2.343671 0.000000 8 H 2.385322 1.088461 0.000000 9 H 2.595416 1.083862 1.806427 0.000000 10 C 3.432232 1.428769 2.173415 2.166949 0.000000 11 H 4.179782 2.175745 3.078218 2.474959 1.088209 12 C 3.892532 2.418967 2.760955 3.384196 1.367684 13 H 4.853636 3.407815 3.835390 4.280891 2.135808 14 C 3.515850 2.785810 2.662668 3.865027 2.419022 15 H 3.304305 2.662813 2.119823 3.706336 2.760972 16 H 4.349471 3.865041 3.706215 4.940650 3.384233 11 12 13 14 15 11 H 0.000000 12 C 2.135817 0.000000 13 H 2.469503 1.088206 0.000000 14 C 3.407892 1.428802 2.175760 0.000000 15 H 3.835378 2.173387 3.078164 1.088474 0.000000 16 H 4.280946 2.166945 2.474915 1.083875 1.806424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499145 4.0104168 2.5189270 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4346772605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.916091855441E-01 A.U. after 14 cycles NFock= 13 Conv=0.15D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.13D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050473471 0.024538909 0.021324657 2 1 -0.002523387 -0.001272996 -0.001560115 3 1 -0.002451966 -0.001258367 -0.000578993 4 6 0.050532366 -0.024402416 0.021339014 5 1 -0.002451587 0.001246528 -0.000576547 6 1 -0.002534480 0.001268373 -0.001561541 7 6 -0.054820741 0.014160936 -0.014765669 8 1 0.003509999 -0.001453643 0.001372315 9 1 -0.001008104 0.000720092 -0.000704418 10 6 0.004781881 0.011857330 -0.007530319 11 1 0.001975115 -0.000922941 0.002425849 12 6 0.004822892 -0.011835184 -0.007523692 13 1 0.001976414 0.000930837 0.002429040 14 6 -0.054782330 -0.014318913 -0.014757318 15 1 0.003501506 0.001463152 0.001368124 16 1 -0.001001048 -0.000721695 -0.000700388 ------------------------------------------------------------------- Cartesian Forces: Max 0.054820741 RMS 0.017435223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018831 at pt 45 Maximum DWI gradient std dev = 0.004532197 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04509 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404776 0.728968 -0.216764 2 1 0 -2.065572 1.224480 0.488697 3 1 0 -1.372452 1.222446 -1.184384 4 6 0 -1.402497 -0.732978 -0.217230 5 1 0 -1.368141 -1.225753 -1.185120 6 1 0 -2.061837 -1.231087 0.487737 7 6 0 0.268271 -1.387892 0.492240 8 1 0 0.107948 -1.065112 1.520756 9 1 0 0.224328 -2.467231 0.392097 10 6 0 1.243865 -0.678621 -0.293322 11 1 0 1.855562 -1.235752 -0.999290 12 6 0 1.241690 0.682219 -0.293466 13 1 0 1.851511 1.241141 -0.999636 14 6 0 0.263981 1.388601 0.492133 15 1 0 0.105039 1.065534 1.520788 16 1 0 0.216827 2.467807 0.391869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086213 0.000000 3 H 1.086671 1.810972 0.000000 4 C 1.461947 2.183951 2.181736 0.000000 5 H 2.181740 3.048231 2.448203 1.086655 0.000000 6 H 2.184003 2.455570 3.048125 1.086195 1.810992 7 C 2.789780 3.503045 3.509545 1.929696 2.348972 8 H 2.919937 3.321380 3.839569 2.326447 3.086488 9 H 3.638733 4.345308 4.318416 2.454684 2.562194 10 C 3.000412 3.896887 3.354574 2.648014 2.813758 11 H 3.886164 4.862318 4.061658 3.388119 3.229070 12 C 2.647990 3.441483 2.814128 3.000053 3.353598 13 H 3.388011 4.190341 3.229306 3.885599 4.060313 14 C 1.929353 2.335330 2.348666 2.789524 3.508825 15 H 2.326351 2.408740 3.086350 2.920277 3.839557 16 H 2.454301 2.600882 2.561504 3.638438 4.317569 6 7 8 9 10 6 H 0.000000 7 C 2.335382 0.000000 8 H 2.408867 1.089832 0.000000 9 H 2.600720 1.084864 1.803705 0.000000 10 C 3.441357 1.439430 2.174985 2.169880 0.000000 11 H 4.190141 2.183415 3.071466 2.472534 1.087639 12 C 3.896704 2.418727 2.762234 3.379949 1.360842 13 H 4.861943 3.412355 3.835518 4.282134 2.133917 14 C 3.503172 2.776497 2.665168 3.857333 2.418785 15 H 3.322200 2.665306 2.130648 3.710606 2.762245 16 H 4.345494 3.857349 3.710493 4.935043 3.379986 11 12 13 14 15 11 H 0.000000 12 C 2.133925 0.000000 13 H 2.476896 1.087637 0.000000 14 C 3.412433 1.439464 2.183431 0.000000 15 H 3.835497 2.174954 3.071407 1.089847 0.000000 16 H 4.282187 2.169874 2.472486 1.084879 1.803698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643698 4.0504123 2.5349071 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5672350903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.817322916245E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055803314 0.024797115 0.023946946 2 1 -0.002352644 -0.001500305 -0.001639214 3 1 -0.002277715 -0.001483550 -0.000367443 4 6 0.055865937 -0.024646865 0.023965193 5 1 -0.002278078 0.001471822 -0.000364944 6 1 -0.002364269 0.001496505 -0.001640590 7 6 -0.059540524 0.016248731 -0.017610124 8 1 0.003470830 -0.001552702 0.001108360 9 1 -0.001288509 0.000843991 -0.000866402 10 6 0.003898945 0.010040461 -0.007435164 11 1 0.002219628 -0.001080512 0.002842998 12 6 0.003933599 -0.010020702 -0.007428623 13 1 0.002220156 0.001089245 0.002845976 14 6 -0.059491894 -0.016418954 -0.017598935 15 1 0.003462241 0.001562141 0.001104416 16 1 -0.001281016 -0.000846420 -0.000862452 ------------------------------------------------------------------- Cartesian Forces: Max 0.059540524 RMS 0.018977667 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 = 0.000014009 at pt 45 Maximum DWI gradient std dev = 0.003305448 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30635 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388215 0.735976 -0.209608 2 1 0 -2.073254 1.219162 0.483260 3 1 0 -1.379723 1.217165 -1.185425 4 6 0 -1.385918 -0.739941 -0.210068 5 1 0 -1.375414 -1.220511 -1.186152 6 1 0 -2.069558 -1.225781 0.482295 7 6 0 0.250764 -1.383004 0.486819 8 1 0 0.119426 -1.070407 1.524249 9 1 0 0.219444 -2.464200 0.388862 10 6 0 1.244828 -0.675988 -0.295403 11 1 0 1.863480 -1.239690 -0.989026 12 6 0 1.242662 0.679591 -0.295545 13 1 0 1.859430 1.245111 -0.989362 14 6 0 0.246490 1.383663 0.486715 15 1 0 0.116489 1.070859 1.524269 16 1 0 0.211969 2.464766 0.388647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087572 0.000000 3 H 1.088041 1.807069 0.000000 4 C 1.475919 2.188885 2.186692 0.000000 5 H 2.186697 3.037419 2.437679 1.088024 0.000000 6 H 2.188938 2.444946 3.037293 1.087553 1.807091 7 C 2.767912 3.488888 3.495105 1.891536 2.338737 8 H 2.922714 3.336709 3.850034 2.320156 3.098928 9 H 3.630958 4.339646 4.311399 2.430838 2.563397 10 C 2.988966 3.899689 3.356253 2.632906 2.820569 11 H 3.883847 4.869440 4.073459 3.378625 3.244944 12 C 2.632883 3.448618 2.820952 2.988613 3.355278 13 H 3.378525 4.199439 3.245201 3.883299 4.072129 14 C 1.891196 2.325571 2.338448 2.767662 3.494392 15 H 2.320044 2.429128 3.098789 2.923037 3.850004 16 H 2.430476 2.604367 2.562751 3.630682 4.310573 6 7 8 9 10 6 H 0.000000 7 C 2.325647 0.000000 8 H 2.429293 1.091434 0.000000 9 H 2.604216 1.086076 1.800491 0.000000 10 C 3.448513 1.449105 2.175598 2.171942 0.000000 11 H 4.199258 2.190778 3.063810 2.469990 1.087015 12 C 3.899523 2.418730 2.763295 3.376212 1.355581 13 H 4.869089 3.416710 3.835033 4.283461 2.133058 14 C 3.489025 2.766670 2.667411 3.849202 2.418791 15 H 3.337524 2.667541 2.141268 3.714349 2.763301 16 H 4.339848 3.849218 3.714244 4.928972 3.376250 11 12 13 14 15 11 H 0.000000 12 C 2.133066 0.000000 13 H 2.484805 1.087013 0.000000 14 C 3.416790 1.449140 2.190794 0.000000 15 H 3.835005 2.175564 3.063747 1.091450 0.000000 16 H 4.283511 2.171934 2.469938 1.086091 1.800481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807946 4.0932385 2.5515761 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7264834876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.712881889295E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.26D-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 0.058654723 0.023694046 0.025558437 2 1 -0.001990584 -0.001656837 -0.001604943 3 1 -0.001920541 -0.001641900 -0.000110164 4 6 0.058718455 -0.023537702 0.025580733 5 1 -0.001921663 0.001630955 -0.000107617 6 1 -0.002002245 0.001654318 -0.001606197 7 6 -0.061500927 0.017628583 -0.019825446 8 1 0.003195290 -0.001563396 0.000750328 9 1 -0.001552280 0.000935437 -0.001015201 10 6 0.002698072 0.007937897 -0.006940118 11 1 0.002348153 -0.001187644 0.003163630 12 6 0.002725871 -0.007921496 -0.006933747 13 1 0.002348027 0.001196803 0.003166345 14 6 -0.061442587 -0.017802379 -0.019811456 15 1 0.003186825 0.001571971 0.000746789 16 1 -0.001544587 -0.000938656 -0.001011373 ------------------------------------------------------------------- Cartesian Forces: Max 0.061500927 RMS 0.019695100 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 = 0.000010192 at pt 45 Maximum DWI gradient std dev = 0.002476828 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56761 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371427 0.742428 -0.202243 2 1 0 -2.079384 1.213511 0.478165 3 1 0 -1.385487 1.211536 -1.185550 4 6 0 -1.369112 -0.746348 -0.202696 5 1 0 -1.381183 -1.214916 -1.186268 6 1 0 -2.075728 -1.220138 0.477197 7 6 0 0.233316 -1.377905 0.480957 8 1 0 0.129528 -1.075549 1.526392 9 1 0 0.213817 -2.460969 0.385210 10 6 0 1.245416 -0.673991 -0.297274 11 1 0 1.871537 -1.243847 -0.978006 12 6 0 1.243256 0.677597 -0.297415 13 1 0 1.867486 1.249299 -0.978333 14 6 0 0.229060 1.378515 0.480858 15 1 0 0.126562 1.076028 1.526400 16 1 0 0.206368 2.461523 0.385008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089072 0.000000 3 H 1.089566 1.802622 0.000000 4 C 1.488778 2.192968 2.190794 0.000000 5 H 2.190798 3.025737 2.426456 1.089548 0.000000 6 H 2.193021 2.433652 3.025590 1.089053 1.802646 7 C 2.745501 3.473332 3.478933 1.853112 2.326545 8 H 2.923368 3.349309 3.857545 2.311718 3.108085 9 H 3.622133 4.332345 4.302598 2.406496 2.562463 10 C 2.977102 3.901060 3.356470 2.617238 2.825231 11 H 3.881226 4.875328 4.084138 3.369038 3.259509 12 C 2.617218 3.453790 2.825626 2.976754 3.355496 13 H 3.368945 4.207191 3.259785 3.880694 4.082823 14 C 1.852780 2.314335 2.326276 2.745258 3.478229 15 H 2.311594 2.446201 3.107945 2.923674 3.857498 16 H 2.406157 2.605931 2.561859 3.621874 4.301794 6 7 8 9 10 6 H 0.000000 7 C 2.314430 0.000000 8 H 2.446399 1.093217 0.000000 9 H 2.605789 1.087462 1.796882 0.000000 10 C 3.453704 1.457904 2.175365 2.173309 0.000000 11 H 4.207027 2.197797 3.055311 2.467342 1.086352 12 C 3.900907 2.418870 2.764088 3.372880 1.351590 13 H 4.874999 3.420854 3.833936 4.284852 2.133039 14 C 3.473479 2.756424 2.669359 3.840705 2.418936 15 H 3.350117 2.669483 2.151580 3.717563 2.764089 16 H 4.332562 3.840722 3.717464 4.922498 3.372918 11 12 13 14 15 11 H 0.000000 12 C 2.133047 0.000000 13 H 2.493149 1.086350 0.000000 14 C 3.420935 1.457940 2.197812 0.000000 15 H 3.833902 2.175328 3.055245 1.093234 0.000000 16 H 4.284899 2.173299 2.467286 1.087478 1.796869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992265 4.1388516 2.5689339 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125931571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.606566274938E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059518536 0.021824643 0.026324699 2 1 -0.001538573 -0.001746086 -0.001487449 3 1 -0.001476245 -0.001738753 0.000142168 4 6 0.059582212 -0.021668308 0.026350898 5 1 -0.001478038 0.001728932 0.000144756 6 1 -0.001549845 0.001744966 -0.001488502 7 6 -0.061393485 0.018316146 -0.021379312 8 1 0.002786397 -0.001516582 0.000374835 9 1 -0.001778432 0.000989320 -0.001146244 10 6 0.001424516 0.006021516 -0.006258298 11 1 0.002387949 -0.001249584 0.003402690 12 6 0.001446476 -0.006008706 -0.006252123 13 1 0.002387315 0.001258844 0.003405123 14 6 -0.061326327 -0.018487016 -0.021362494 15 1 0.002778286 0.001523871 0.000371823 16 1 -0.001770743 -0.000993201 -0.001142571 ------------------------------------------------------------------- Cartesian Forces: Max 0.061393485 RMS 0.019788403 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= -0.0038928671 Current lowest Hessian eigenvalue = 0.0003080634 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007937 at pt 45 Maximum DWI gradient std dev = 0.001967989 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82888 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354471 0.748342 -0.194693 2 1 0 -2.083969 1.207595 0.473509 3 1 0 -1.389743 1.205604 -1.184847 4 6 0 -1.352138 -0.752218 -0.195138 5 1 0 -1.385446 -1.209016 -1.185556 6 1 0 -2.080350 -1.214224 0.472538 7 6 0 0.215969 -1.372652 0.474689 8 1 0 0.138220 -1.080530 1.527284 9 1 0 0.207450 -2.457583 0.381110 10 6 0 1.245649 -0.672481 -0.298954 11 1 0 1.879695 -1.248191 -0.966189 12 6 0 1.243495 0.676091 -0.299093 13 1 0 1.875641 1.253674 -0.966509 14 6 0 0.211733 1.373214 0.474595 15 1 0 0.135228 1.081031 1.527283 16 1 0 0.200027 2.458124 0.380920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090676 0.000000 3 H 1.091210 1.797804 0.000000 4 C 1.500562 2.196254 2.194084 0.000000 5 H 2.194087 3.013376 2.414624 1.091192 0.000000 6 H 2.196306 2.421821 3.013209 1.090657 1.797830 7 C 2.722677 3.456500 3.461181 1.814543 2.312514 8 H 2.922003 3.359178 3.862219 2.301237 3.114092 9 H 3.612354 4.323502 4.292108 2.381732 2.559430 10 C 2.964833 3.900993 3.355190 2.601083 2.827825 11 H 3.878296 4.879984 4.093671 3.359353 3.272736 12 C 2.601067 3.457084 2.828230 2.964488 3.354218 13 H 3.359268 4.213584 3.273028 3.877779 4.092372 14 C 1.814223 2.301669 2.312264 2.722444 3.460491 15 H 2.301105 2.459938 3.113953 2.922293 3.862157 16 H 2.381417 2.605578 2.558867 3.612112 4.291327 6 7 8 9 10 6 H 0.000000 7 C 2.301779 0.000000 8 H 2.460166 1.095143 0.000000 9 H 2.605442 1.088992 1.792982 0.000000 10 C 3.457015 1.465948 2.174408 2.174151 0.000000 11 H 4.213436 2.204451 3.046023 2.464599 1.085660 12 C 3.900852 2.419070 2.764599 3.369864 1.348574 13 H 4.879676 3.424785 3.832251 4.286300 2.133681 14 C 3.456658 2.745870 2.671033 3.831940 2.419139 15 H 3.359980 2.671149 2.161563 3.720312 2.764595 16 H 4.323730 3.831957 3.720220 4.915712 3.369902 11 12 13 14 15 11 H 0.000000 12 C 2.133689 0.000000 13 H 2.501868 1.085658 0.000000 14 C 3.424868 1.465984 2.204464 0.000000 15 H 3.832211 2.174370 3.045955 1.095160 0.000000 16 H 4.286345 2.174140 2.464537 1.089009 1.792966 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196026 4.1871291 2.5869347 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1247450547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.501327625963E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058661774 0.019512540 0.026329958 2 1 -0.001065874 -0.001774396 -0.001312220 3 1 -0.001012632 -0.001781631 0.000359470 4 6 0.058724870 -0.019361512 0.026359676 5 1 -0.001014959 0.001773123 0.000362154 6 1 -0.001076412 0.001774579 -0.001313007 7 6 -0.059591880 0.018322964 -0.022245225 8 1 0.002316615 -0.001436371 0.000027630 9 1 -0.001951434 0.001002533 -0.001256534 10 6 0.000213103 0.004447908 -0.005502220 11 1 0.002359559 -0.001271292 0.003568913 12 6 0.000230712 -0.004438522 -0.005496228 13 1 0.002358582 0.001280398 0.003571049 14 6 -0.059517154 -0.018485630 -0.022225600 15 1 0.002309058 0.001442208 0.000025223 16 1 -0.001943928 -0.001006900 -0.001253039 ------------------------------------------------------------------- Cartesian Forces: Max 0.059591880 RMS 0.019354959 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 = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001661097 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09015 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337398 0.753740 -0.186977 2 1 0 -2.087070 1.201455 0.469363 3 1 0 -1.392550 1.199386 -1.183420 4 6 0 -1.335046 -0.757573 -0.187414 5 1 0 -1.388262 -1.202825 -1.184119 6 1 0 -2.083486 -1.208082 0.468389 7 6 0 0.198759 -1.367307 0.468043 8 1 0 0.145536 -1.085381 1.527049 9 1 0 0.200356 -2.454098 0.376514 10 6 0 1.245548 -0.671337 -0.300466 11 1 0 1.887953 -1.252706 -0.953491 12 6 0 1.243399 0.674949 -0.300603 13 1 0 1.883895 1.258222 -0.953804 14 6 0 0.194545 1.367823 0.467956 15 1 0 0.142519 1.085901 1.527040 16 1 0 0.192959 2.454622 0.376336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092355 0.000000 3 H 1.092950 1.792778 0.000000 4 C 1.511316 2.198792 2.196594 0.000000 5 H 2.196595 3.000483 2.402215 1.092933 0.000000 6 H 2.198841 2.409539 3.000294 1.092336 1.792805 7 C 2.699569 3.438539 3.442021 1.775938 2.296809 8 H 2.918792 3.366430 3.864261 2.288878 3.117172 9 H 3.601726 4.313236 4.280033 2.356622 2.554401 10 C 2.952174 3.899530 3.352428 2.584509 2.828477 11 H 3.875082 4.883465 4.102112 3.349590 3.284701 12 C 2.584498 3.458625 2.828892 2.951832 3.351459 13 H 3.349515 4.218672 3.285008 3.874580 4.100830 14 C 1.775636 2.287674 2.296581 2.699346 3.441346 15 H 2.288742 2.470446 3.117035 2.919066 3.864187 16 H 2.356335 2.603385 2.553879 3.601502 4.279276 6 7 8 9 10 6 H 0.000000 7 C 2.287793 0.000000 8 H 2.470700 1.097182 0.000000 9 H 2.603254 1.090639 1.788888 0.000000 10 C 3.458570 1.473347 2.172849 2.174619 0.000000 11 H 4.218538 2.210717 3.035967 2.461755 1.084950 12 C 3.899400 2.419277 2.764847 3.367099 1.346287 13 H 4.883176 3.428518 3.830013 4.287816 2.134838 14 C 3.438708 2.735133 2.672506 3.823018 2.419349 15 H 3.367224 2.672614 2.171284 3.722720 2.764839 16 H 4.313476 3.823034 3.722635 4.908725 3.367139 11 12 13 14 15 11 H 0.000000 12 C 2.134846 0.000000 13 H 2.510932 1.084949 0.000000 14 C 3.428602 1.473381 2.210728 0.000000 15 H 3.829969 2.172809 3.035898 1.097199 0.000000 16 H 4.287859 2.174606 2.461689 1.090656 1.788872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418053 4.2379239 2.6055069 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3616420098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 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) = 0.399753253686E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056190068 0.016913437 0.025599296 2 1 -0.000619019 -0.001748112 -0.001099670 3 1 -0.000576931 -0.001777376 0.000524943 4 6 0.056252092 -0.016772478 0.025631928 5 1 -0.000579640 0.001770142 0.000527712 6 1 -0.000628553 0.001749363 -0.001100146 7 6 -0.056258443 0.017645769 -0.022389007 8 1 0.001836180 -0.001340973 -0.000264685 9 1 -0.002059710 0.000972827 -0.001343975 10 6 -0.000861710 0.003222423 -0.004725150 11 1 0.002277438 -0.001256126 0.003665055 12 6 -0.000846964 -0.003216057 -0.004719325 13 1 0.002276288 0.001264869 0.003666893 14 6 -0.056177883 -0.017795602 -0.022366744 15 1 0.001829341 0.001345366 -0.000266444 16 1 -0.002052553 -0.000977472 -0.001340679 ------------------------------------------------------------------- Cartesian Forces: Max 0.056258443 RMS 0.018427986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489241 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35144 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320252 0.758634 -0.179110 2 1 0 -2.088779 1.195106 0.465781 3 1 0 -1.394004 1.192858 -1.181376 4 6 0 -1.317881 -0.762424 -0.179536 5 1 0 -1.389726 -1.196322 -1.182064 6 1 0 -2.085229 -1.201727 0.464807 7 6 0 0.181721 -1.361938 0.461042 8 1 0 0.151557 -1.090186 1.525808 9 1 0 0.192535 -2.450576 0.371339 10 6 0 1.245128 -0.670459 -0.301828 11 1 0 1.896361 -1.257398 -0.939757 12 6 0 1.242984 0.674073 -0.301964 13 1 0 1.892298 1.262945 -0.940063 14 6 0 0.177534 1.362409 0.460962 15 1 0 0.148516 1.090720 1.525793 16 1 0 0.185163 2.451084 0.371172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094087 0.000000 3 H 1.094772 1.787692 0.000000 4 C 1.521060 2.200601 2.198319 0.000000 5 H 2.198317 2.987139 2.389185 1.094756 0.000000 6 H 2.200644 2.396836 2.986930 1.094069 1.787719 7 C 2.676293 3.419601 3.421612 1.737402 2.279621 8 H 2.913949 3.371249 3.863922 2.274835 3.117593 9 H 3.590341 4.301664 4.266455 2.331239 2.547501 10 C 2.939140 3.896729 3.348220 2.567573 2.827332 11 H 3.871636 4.885862 4.109578 3.339803 3.295574 12 C 2.567571 3.458548 2.827757 2.938800 3.347255 13 H 3.339740 4.222556 3.295896 3.871147 4.108314 14 C 1.737124 2.272485 2.279419 2.676083 3.420957 15 H 2.274699 2.477904 3.117460 2.914208 3.863837 16 H 2.330981 2.599470 2.547019 3.590133 4.265723 6 7 8 9 10 6 H 0.000000 7 C 2.272607 0.000000 8 H 2.478180 1.099311 0.000000 9 H 2.599340 1.092381 1.784696 0.000000 10 C 3.458505 1.480186 2.170788 2.174839 0.000000 11 H 4.222435 2.216564 3.025113 2.458794 1.084229 12 C 3.896609 2.419462 2.764881 3.364552 1.344534 13 H 4.885591 3.432081 3.827261 4.289431 2.136405 14 C 3.419781 2.724350 2.673909 3.814068 2.419537 15 H 3.372035 2.674010 2.180908 3.724981 2.764870 16 H 4.301915 3.814082 3.724903 4.901665 3.364593 11 12 13 14 15 11 H 0.000000 12 C 2.136413 0.000000 13 H 2.520346 1.084228 0.000000 14 C 3.432166 1.480218 2.216570 0.000000 15 H 3.827212 2.170748 3.025043 1.099327 0.000000 16 H 4.289471 2.174825 2.458724 1.092398 1.784679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656920 4.2910959 2.6245624 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6218324593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 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) = 0.304362027629E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052094400 0.014087489 0.024115979 2 1 -0.000229805 -0.001671717 -0.000865579 3 1 -0.000202290 -0.001730153 0.000629424 4 6 0.052154389 -0.013961164 0.024150592 5 1 -0.000205235 0.001724070 0.000632266 6 1 -0.000238134 0.001673717 -0.000865720 7 6 -0.051419927 0.016261450 -0.021762521 8 1 0.001380284 -0.001244092 -0.000486859 9 1 -0.002093724 0.000897989 -0.001406800 10 6 -0.001752777 0.002292513 -0.003947226 11 1 0.002151205 -0.001205085 0.003688109 12 6 -0.001739606 -0.002288624 -0.003941537 13 1 0.002150061 0.001213284 0.003689651 14 6 -0.051336033 -0.016394154 -0.021738082 15 1 0.001374283 0.001247171 -0.000487972 16 1 -0.002087089 -0.000902692 -0.001403726 ------------------------------------------------------------------- Cartesian Forces: Max 0.052154389 RMS 0.017001037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431324 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61272 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303080 0.763008 -0.171096 2 1 0 -2.089199 1.188526 0.462821 3 1 0 -1.394221 1.185949 -1.178813 4 6 0 -1.300689 -0.766758 -0.171509 5 1 0 -1.389955 -1.189436 -1.179490 6 1 0 -2.085681 -1.195139 0.461847 7 6 0 0.164900 -1.356631 0.453689 8 1 0 0.156397 -1.095097 1.523666 9 1 0 0.183950 -2.447099 0.365432 10 6 0 1.244392 -0.669776 -0.303056 11 1 0 1.905034 -1.262288 -0.924715 12 6 0 1.242252 0.673391 -0.303190 13 1 0 1.900967 1.267869 -0.925016 14 6 0 0.160742 1.357060 0.453618 15 1 0 0.153333 1.095642 1.523647 16 1 0 0.176605 2.447587 0.365278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095855 0.000000 3 H 1.096668 1.782684 0.000000 4 C 1.529768 2.201649 2.199198 0.000000 5 H 2.199192 2.973353 2.375389 1.096654 0.000000 6 H 2.201685 2.383668 2.973123 1.095838 1.782709 7 C 2.652959 3.399834 3.400094 1.699051 2.261151 8 H 2.907722 3.373875 3.861474 2.259320 3.115631 9 H 3.578255 4.288876 4.251395 2.305646 2.538834 10 C 2.925731 3.892645 3.342596 2.550323 2.824530 11 H 3.868044 4.887295 4.116251 3.330095 3.305628 12 C 2.550333 3.456979 2.824964 2.925392 3.341638 13 H 3.330046 4.225378 3.305963 3.867568 4.115007 14 C 1.698806 2.256263 2.260978 2.652766 3.399462 15 H 2.259190 2.482525 3.115505 2.907966 3.861382 16 H 2.305422 2.593958 2.538394 3.578065 4.250689 6 7 8 9 10 6 H 0.000000 7 C 2.256382 0.000000 8 H 2.482817 1.101509 0.000000 9 H 2.593824 1.094199 1.780497 0.000000 10 C 3.456945 1.486519 2.168304 2.174923 0.000000 11 H 4.225266 2.221928 3.013346 2.455685 1.083503 12 C 3.892534 2.419616 2.764784 3.362219 1.343168 13 H 4.887040 3.435514 3.824026 4.291199 2.138315 14 C 3.400029 2.713694 2.675462 3.805251 2.419693 15 H 3.374653 2.675554 2.190742 3.727386 2.764770 16 H 4.289139 3.805263 3.727316 4.894691 3.362260 11 12 13 14 15 11 H 0.000000 12 C 2.138324 0.000000 13 H 2.530161 1.083503 0.000000 14 C 3.435599 1.486548 2.221930 0.000000 15 H 3.823973 2.168265 3.013277 1.101524 0.000000 16 H 4.291238 2.174908 2.455610 1.094215 1.780481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911080 4.3465319 2.6439946 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9038683050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 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) = 0.217782588115E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046283908 0.011047294 0.021833716 2 1 0.000079020 -0.001546487 -0.000622002 3 1 0.000086983 -0.001640035 0.000668172 4 6 0.046339916 -0.010940013 0.021868877 5 1 0.000083937 0.001634911 0.000671034 6 1 0.000072033 0.001548855 -0.000621808 7 6 -0.045018584 0.014127242 -0.020303207 8 1 0.000974246 -0.001156308 -0.000629712 9 1 -0.002043814 0.000775479 -0.001443006 10 6 -0.002418981 0.001591765 -0.003168879 11 1 0.001986207 -0.001115739 0.003628406 12 6 -0.002406338 -0.001589680 -0.003163303 13 1 0.001985257 0.001123222 0.003629667 14 6 -0.044935046 -0.014238778 -0.020277548 15 1 0.000969150 0.001158280 -0.000630216 16 1 -0.002037893 -0.000780009 -0.001440192 ------------------------------------------------------------------- Cartesian Forces: Max 0.046339916 RMS 0.015043143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509089 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87401 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285941 0.766803 -0.162923 2 1 0 -2.088428 1.181647 0.460564 3 1 0 -1.393332 1.178514 -1.175820 4 6 0 -1.283528 -0.770514 -0.163322 5 1 0 -1.389080 -1.182023 -1.176483 6 1 0 -2.084939 -1.188249 0.459591 7 6 0 0.148364 -1.351516 0.445958 8 1 0 0.160204 -1.100395 1.520700 9 1 0 0.174500 -2.443780 0.358505 10 6 0 1.243325 -0.669233 -0.304157 11 1 0 1.914206 -1.267429 -0.907888 12 6 0 1.241190 0.672848 -0.304289 13 1 0 1.910135 1.273043 -0.908184 14 6 0 0.144238 1.351904 0.445898 15 1 0 0.157119 1.100947 1.520680 16 1 0 0.167181 2.444248 0.358364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097641 0.000000 3 H 1.098635 1.777898 0.000000 4 C 1.537319 2.201824 2.199072 0.000000 5 H 2.199060 2.959045 2.360541 1.098624 0.000000 6 H 2.201852 2.369899 2.958793 1.097626 1.777920 7 C 2.629684 3.379403 3.377579 1.661054 2.241601 8 H 2.900405 3.374604 3.857217 2.242569 3.111550 9 H 3.565476 4.274924 4.234768 2.279906 2.528439 10 C 2.911929 3.887304 3.335554 2.532801 2.820188 11 H 3.864455 4.887915 4.122406 3.320664 3.315289 12 C 2.532825 3.454017 2.820633 2.911592 3.334605 13 H 3.320632 4.227332 3.315639 3.863992 4.121184 14 C 1.660849 2.239196 2.241463 2.629510 3.376977 15 H 2.242452 2.484520 3.111435 2.900637 3.857119 16 H 2.279720 2.586963 2.528044 3.565306 4.234093 6 7 8 9 10 6 H 0.000000 7 C 2.239304 0.000000 8 H 2.484822 1.103753 0.000000 9 H 2.586821 1.096071 1.776397 0.000000 10 C 3.453988 1.492355 2.165446 2.174977 0.000000 11 H 4.227226 2.226695 3.000411 2.452373 1.082779 12 C 3.887201 2.419750 2.764689 3.360133 1.342083 13 H 4.887678 3.438874 3.820333 4.293217 2.140542 14 C 3.379615 2.703423 2.677541 3.796811 2.419828 15 H 3.375374 2.677625 2.201344 3.730421 2.764672 16 H 4.275199 3.796821 3.730357 4.888033 3.360176 11 12 13 14 15 11 H 0.000000 12 C 2.140551 0.000000 13 H 2.540475 1.082780 0.000000 14 C 3.438957 1.492380 2.226690 0.000000 15 H 3.820275 2.165407 3.000344 1.103767 0.000000 16 H 4.293254 2.174962 2.452296 1.096085 1.776383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178740 4.4041497 2.6636532 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2062211552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 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) = 0.142852216590E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038617057 0.007798946 0.018689040 2 1 0.000289627 -0.001368852 -0.000378501 3 1 0.000270886 -0.001501002 0.000639222 4 6 0.038665657 -0.007714878 0.018722590 5 1 0.000267856 0.001496614 0.000641996 6 1 0.000284056 0.001371177 -0.000377987 7 6 -0.036958062 0.011187628 -0.017939303 8 1 0.000637276 -0.001086296 -0.000687280 9 1 -0.001897453 0.000602608 -0.001449585 10 6 -0.002807842 0.001057368 -0.002375584 11 1 0.001783089 -0.000980448 0.003466472 12 6 -0.002794948 -0.001056261 -0.002370089 13 1 0.001782536 0.000987045 0.003467488 14 6 -0.036880329 -0.011274347 -0.017914121 15 1 0.000633080 0.001087431 -0.000687262 16 1 -0.001892488 -0.000606733 -0.001447098 ------------------------------------------------------------------- Cartesian Forces: Max 0.038665657 RMS 0.012512446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813440 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13529 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268945 0.769866 -0.154555 2 1 0 -2.086543 1.174336 0.459182 3 1 0 -1.391498 1.170284 -1.172466 4 6 0 -1.266511 -0.773542 -0.154939 5 1 0 -1.387263 -1.173818 -1.173113 6 1 0 -2.083084 -1.180927 0.458214 7 6 0 0.132248 -1.346833 0.437761 8 1 0 0.163181 -1.106646 1.516937 9 1 0 0.163959 -2.440829 0.349947 10 6 0 1.241886 -0.668792 -0.305114 11 1 0 1.924350 -1.272892 -0.888376 12 6 0 1.239758 0.672408 -0.305243 13 1 0 1.920277 1.278544 -0.888667 14 6 0 0.128159 1.347184 0.437712 15 1 0 0.160073 1.107203 1.516917 16 1 0 0.156666 2.441274 0.349820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099425 0.000000 3 H 1.100680 1.773522 0.000000 4 C 1.543409 2.200869 2.197599 0.000000 5 H 2.197582 2.944012 2.344106 1.100673 0.000000 6 H 2.200886 2.355266 2.943739 1.099414 1.773540 7 C 2.606644 3.358539 3.354178 1.623725 2.221208 8 H 2.892433 3.373868 3.851536 2.224893 3.105601 9 H 3.551943 4.259825 4.216317 2.254108 2.516211 10 C 2.897702 3.880684 3.327043 2.515070 2.814409 11 H 3.861151 4.887955 4.128519 3.311929 3.325308 12 C 2.515113 3.449718 2.814865 2.897368 3.326107 13 H 3.311920 4.228731 3.325676 3.860703 4.127325 14 C 1.623569 2.221540 2.221109 2.606495 3.353612 15 H 2.224794 2.484068 3.105501 2.892654 3.851437 16 H 2.253967 2.578580 2.515866 3.551796 4.215677 6 7 8 9 10 6 H 0.000000 7 C 2.221629 0.000000 8 H 2.484375 1.106014 0.000000 9 H 2.578425 1.097973 1.772543 0.000000 10 C 3.449692 1.497631 2.162219 2.175120 0.000000 11 H 4.228627 2.230636 2.985781 2.448775 1.082076 12 C 3.880592 2.419910 2.764849 3.358402 1.341202 13 H 4.887738 3.442247 3.816209 4.295644 2.143098 14 C 3.358774 2.694020 2.680902 3.789199 2.419988 15 H 3.374633 2.680978 2.213852 3.735019 2.764829 16 H 4.260114 3.789206 3.734963 4.882109 3.358446 11 12 13 14 15 11 H 0.000000 12 C 2.143107 0.000000 13 H 2.551440 1.082077 0.000000 14 C 3.442327 1.497651 2.230624 0.000000 15 H 3.816145 2.162182 2.985718 1.106025 0.000000 16 H 4.295681 2.175105 2.448697 1.097985 1.772533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456988 4.4638581 2.6832496 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5265336866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.826119541543E-02 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028957972 0.004403938 0.014624870 2 1 0.000386217 -0.001127845 -0.000144102 3 1 0.000328903 -0.001297202 0.000543854 4 6 0.028993851 -0.004346702 0.014653689 5 1 0.000325985 0.001293351 0.000546354 6 1 0.000382073 0.001129720 -0.000143328 7 6 -0.027179694 0.007398648 -0.014609332 8 1 0.000385071 -0.001041854 -0.000655942 9 1 -0.001635035 0.000378130 -0.001420972 10 6 -0.002831457 0.000634568 -0.001534974 11 1 0.001534605 -0.000782395 0.003165204 12 6 -0.002817921 -0.000633413 -0.001529523 13 1 0.001534685 0.000787926 0.003166034 14 6 -0.027115603 -0.007457719 -0.014587345 15 1 0.000381687 0.001042475 -0.000655569 16 1 -0.001631338 -0.000381627 -0.001418917 ------------------------------------------------------------------- Cartesian Forces: Max 0.028993851 RMS 0.009381009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002625286 at pt 73 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39651 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252425 0.771832 -0.145905 2 1 0 -2.083596 1.166382 0.459130 3 1 0 -1.389058 1.160760 -1.168776 4 6 0 -1.249972 -0.775477 -0.146271 5 1 0 -1.384846 -1.164324 -1.169404 6 1 0 -2.080165 -1.172962 0.458169 7 6 0 0.116910 -1.343185 0.428844 8 1 0 0.165684 -1.115292 1.512286 9 1 0 0.151865 -2.438749 0.338223 10 6 0 1.239999 -0.668431 -0.305821 11 1 0 1.936572 -1.278727 -0.864276 12 6 0 1.237881 0.672048 -0.305946 13 1 0 1.932502 1.284422 -0.864560 14 6 0 0.112859 1.343505 0.428809 15 1 0 0.162550 1.115854 1.512268 16 1 0 0.144597 2.439169 0.338111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101173 0.000000 3 H 1.102815 1.769885 0.000000 4 C 1.547311 2.198240 2.194055 0.000000 5 H 2.194034 2.927894 2.325088 1.102812 0.000000 6 H 2.198245 2.339347 2.927599 1.101164 1.769898 7 C 2.584320 3.337824 3.330175 1.587896 2.200377 8 H 2.884764 3.372600 3.845221 2.206890 3.098065 9 H 3.537547 4.243687 4.195469 2.228532 2.501716 10 C 2.883073 3.872722 3.317013 2.497373 2.807400 11 H 3.858827 4.887914 4.135653 3.304973 3.337365 12 C 2.497437 3.444113 2.807868 2.882748 3.316100 13 H 3.304992 4.230263 3.337753 3.858401 4.134499 14 C 1.587799 2.203793 2.200324 2.584204 3.329656 15 H 2.206818 2.481295 3.097984 2.884979 3.845128 16 H 2.228442 2.568944 2.501426 3.537428 4.194872 6 7 8 9 10 6 H 0.000000 7 C 2.203855 0.000000 8 H 2.481597 1.108224 0.000000 9 H 2.568767 1.099862 1.769224 0.000000 10 C 3.444085 1.502116 2.158553 2.175512 0.000000 11 H 4.230156 2.233267 2.968299 2.444756 1.081455 12 C 3.872643 2.420259 2.765892 3.357297 1.340482 13 H 4.887724 3.445807 3.811780 4.298762 2.146016 14 C 3.338086 2.686692 2.687451 3.783540 2.420333 15 H 3.373363 2.687519 2.231148 3.743487 2.765867 16 H 4.243992 3.783543 3.743437 4.877924 3.357340 11 12 13 14 15 11 H 0.000000 12 C 2.146025 0.000000 13 H 2.563152 1.081457 0.000000 14 C 3.445881 1.502129 2.233248 0.000000 15 H 3.811709 2.158518 2.968242 1.108232 0.000000 16 H 4.298797 2.175498 2.444681 1.099870 1.769218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737290 4.5252247 2.7019371 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8575469619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.400383535955E-02 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017369124 0.001140981 0.009671354 2 1 0.000354131 -0.000801067 0.000068691 3 1 0.000233700 -0.000994959 0.000391969 4 6 0.017385594 -0.001112752 0.009691319 5 1 0.000230993 0.000991539 0.000393884 6 1 0.000351347 0.000802154 0.000069616 7 6 -0.015895396 0.002825219 -0.010339334 8 1 0.000229737 -0.001029456 -0.000538337 9 1 -0.001222764 0.000110004 -0.001344751 10 6 -0.002314401 0.000276353 -0.000583042 11 1 0.001213249 -0.000486281 0.002650517 12 6 -0.002300476 -0.000273757 -0.000577619 13 1 0.001214213 0.000490497 0.002651297 14 6 -0.015855233 -0.002855772 -0.010324398 15 1 0.000226932 0.001029924 -0.000537853 16 1 -0.001220748 -0.000112628 -0.001343311 ------------------------------------------------------------------- Cartesian Forces: Max 0.017385594 RMS 0.005719008 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005012779 at pt 49 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65745 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238061 0.771829 -0.136860 2 1 0 -2.079712 1.157814 0.462043 3 1 0 -1.387661 1.149261 -1.164563 4 6 0 -1.235599 -0.775457 -0.137208 5 1 0 -1.383487 -1.152873 -1.165167 6 1 0 -2.076315 -1.164385 0.461097 7 6 0 0.103815 -1.342761 0.418419 8 1 0 0.168659 -1.131388 1.506315 9 1 0 0.137689 -2.439302 0.318247 10 6 0 1.237745 -0.668157 -0.305644 11 1 0 1.953912 -1.284285 -0.831397 12 6 0 1.235645 0.671780 -0.305762 13 1 0 1.949862 1.290040 -0.831668 14 6 0 0.099795 1.343058 0.418397 15 1 0 0.165484 1.131959 1.506302 16 1 0 0.130435 2.439691 0.318149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102744 0.000000 3 H 1.104993 1.767726 0.000000 4 C 1.547289 2.192981 2.187035 0.000000 5 H 2.187017 2.910639 2.302139 1.104995 0.000000 6 H 2.192977 2.322202 2.910322 1.102740 1.767732 7 C 2.565240 3.320025 3.307644 1.557108 2.180795 8 H 2.881166 3.374333 3.841495 2.190844 3.089731 9 H 3.522950 4.228095 4.171715 2.204935 2.483826 10 C 2.869088 3.863811 3.306586 2.481394 2.800819 11 H 3.859880 4.889474 4.147199 3.303602 3.356620 12 C 2.481483 3.437637 2.801297 2.868790 3.305720 13 H 3.303657 4.234222 3.357037 3.859497 4.146114 14 C 1.557072 2.187801 2.180791 2.565168 3.307186 15 H 2.190802 2.476298 3.089673 2.881388 3.841421 16 H 2.204899 2.559036 2.483599 3.522866 4.171176 6 7 8 9 10 6 H 0.000000 7 C 2.187831 0.000000 8 H 2.476586 1.110136 0.000000 9 H 2.558834 1.101628 1.767231 0.000000 10 C 3.437605 1.505044 2.154234 2.176308 0.000000 11 H 4.234104 2.233454 2.945404 2.440165 1.081168 12 C 3.863761 2.421539 2.770107 3.357636 1.339939 13 H 4.889330 3.449964 3.808171 4.302821 2.149035 14 C 3.320324 2.685822 2.703921 3.783875 2.421602 15 H 3.375102 2.703984 2.263349 3.763794 2.770074 16 H 4.228421 3.783875 3.763749 4.878998 3.357674 11 12 13 14 15 11 H 0.000000 12 C 2.149044 0.000000 13 H 2.574329 1.081171 0.000000 14 C 3.450024 1.505050 2.233432 0.000000 15 H 3.808089 2.154201 2.945352 1.110142 0.000000 16 H 4.302851 2.176296 2.440101 1.101632 1.767229 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973003 4.5841390 2.7155893 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1561813864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.165602855648E-02 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005270509 -0.000923199 0.004422074 2 1 0.000194950 -0.000368574 0.000234500 3 1 -0.000043859 -0.000542236 0.000228150 4 6 0.005265273 0.000925006 0.004429936 5 1 -0.000046148 0.000539411 0.000229082 6 1 0.000193369 0.000368863 0.000235366 7 6 -0.004783133 -0.001784735 -0.005700234 8 1 0.000159769 -0.001036093 -0.000375043 9 1 -0.000623992 -0.000132835 -0.001187869 10 6 -0.000910399 -0.000042931 0.000581929 11 1 0.000730806 -0.000036829 0.001785843 12 6 -0.000898018 0.000048749 0.000587202 13 1 0.000732763 0.000039261 0.001786867 14 6 -0.004775024 0.001778030 -0.005695720 15 1 0.000157120 0.001036725 -0.000374744 16 1 -0.000623986 0.000131386 -0.001187337 ------------------------------------------------------------------- Cartesian Forces: Max 0.005700234 RMS 0.002190854 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 = 0.000006310 at pt 33 Maximum DWI gradient std dev = 0.014469146 at pt 37 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91537 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233269 0.770078 -0.128900 2 1 0 -2.076249 1.152221 0.472050 3 1 0 -1.395103 1.139697 -1.159076 4 6 0 -1.230828 -0.773720 -0.129236 5 1 0 -1.390989 -1.143389 -1.159659 6 1 0 -2.072890 -1.158788 0.471130 7 6 0 0.098285 -1.350838 0.406051 8 1 0 0.172872 -1.165057 1.498707 9 1 0 0.126628 -2.446317 0.281459 10 6 0 1.237484 -0.668019 -0.301899 11 1 0 1.976676 -1.284534 -0.794841 12 6 0 1.235413 0.671660 -0.302001 13 1 0 1.972685 1.290368 -0.795077 14 6 0 0.094262 1.351130 0.406034 15 1 0 0.169608 1.165653 1.498695 16 1 0 0.119348 2.446681 0.281363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103536 0.000000 3 H 1.106377 1.767679 0.000000 4 C 1.543800 2.187586 2.179156 0.000000 5 H 2.179150 2.898600 2.283090 1.106380 0.000000 6 H 2.187584 2.311012 2.898275 1.103533 1.767682 7 C 2.560760 3.316362 3.298877 1.544713 2.170810 8 H 2.893283 3.388562 3.851525 2.184884 3.084321 9 H 3.516093 4.223561 4.153348 2.192928 2.465279 10 C 2.864031 3.859158 3.306525 2.476600 2.805459 11 H 3.868934 4.895814 4.168748 3.315425 3.390307 12 C 2.476699 3.434706 2.805931 2.863794 3.305748 13 H 3.315514 4.244828 3.390752 3.868631 4.167781 14 C 1.544705 2.180606 2.170825 2.560736 3.298483 15 H 2.184859 2.469424 3.084273 2.893536 3.851491 16 H 2.192917 2.555902 2.465083 3.516042 4.152862 6 7 8 9 10 6 H 0.000000 7 C 2.180623 0.000000 8 H 2.469696 1.110844 0.000000 9 H 2.555696 1.102906 1.767896 0.000000 10 C 3.434677 1.505061 2.150029 2.176384 0.000000 11 H 4.244700 2.230447 2.920333 2.435331 1.081428 12 C 3.859163 2.425881 2.782997 3.360299 1.339681 13 H 4.895746 3.454281 3.811809 4.304611 2.149193 14 C 3.316696 2.701970 2.744323 3.799627 2.425920 15 H 3.389353 2.744391 2.330713 3.811802 2.782957 16 H 4.223899 3.799624 3.811751 4.893003 3.360324 11 12 13 14 15 11 H 0.000000 12 C 2.149199 0.000000 13 H 2.574905 1.081431 0.000000 14 C 3.454317 1.505064 2.230433 0.000000 15 H 3.811721 2.149994 2.920279 1.110849 0.000000 16 H 4.304631 2.176376 2.435290 1.102907 1.767896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963315 4.6134897 2.7083802 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165757504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 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) = 0.588222219051E-03 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124969 -0.000310535 0.001843721 2 1 0.000076345 -0.000070302 0.000304095 3 1 -0.000301177 -0.000150842 0.000177858 4 6 -0.000132584 0.000303743 0.001846157 5 1 -0.000302659 0.000148826 0.000178203 6 1 0.000075587 0.000070515 0.000304770 7 6 -0.000436602 -0.003137560 -0.003417209 8 1 0.000070147 -0.000932504 -0.000337047 9 1 -0.000154722 -0.000055509 -0.000940448 10 6 0.000616838 -0.000143276 0.001528770 11 1 0.000259200 0.000240295 0.000835515 12 6 0.000624293 0.000150690 0.001533416 13 1 0.000260872 -0.000239597 0.000836883 14 6 -0.000442783 0.003137934 -0.003417023 15 1 0.000067460 0.000933136 -0.000337041 16 1 -0.000155246 0.000054987 -0.000940620 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417209 RMS 0.001135681 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 = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029661979 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25035 NET REACTION COORDINATE UP TO THIS POINT = 4.16572 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235065 0.769563 -0.122766 2 1 0 -2.073216 1.150075 0.486618 3 1 0 -1.410836 1.135712 -1.152346 4 6 0 -1.232646 -0.773229 -0.123093 5 1 0 -1.406776 -1.139491 -1.152915 6 1 0 -2.069885 -1.156629 0.485730 7 6 0 0.097076 -1.361638 0.393610 8 1 0 0.175080 -1.203419 1.490342 9 1 0 0.122271 -2.454297 0.240787 10 6 0 1.240282 -0.667891 -0.295302 11 1 0 1.994212 -1.280558 -0.770761 12 6 0 1.238234 0.671555 -0.295387 13 1 0 1.990279 1.286456 -0.770951 14 6 0 0.093030 1.361930 0.393595 15 1 0 0.171702 1.204040 1.490332 16 1 0 0.114952 2.454649 0.240681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103918 0.000000 3 H 1.106794 1.767811 0.000000 4 C 1.542795 2.185727 2.176045 0.000000 5 H 2.176046 2.893842 2.275207 1.106798 0.000000 6 H 2.185729 2.306707 2.893522 1.103916 1.767813 7 C 2.565787 3.320771 3.301596 1.543168 2.168562 8 H 2.912608 3.406058 3.869168 2.184017 3.081097 9 H 3.516789 4.227540 4.144804 2.189566 2.451347 10 C 2.867645 3.859491 3.319027 2.481155 2.822202 11 H 3.879578 4.902341 4.192651 3.330085 3.425297 12 C 2.481252 3.436018 2.822658 2.867462 3.318331 13 H 3.330190 4.255828 3.425752 3.879339 4.191789 14 C 1.543167 2.178568 2.168576 2.565792 3.301245 15 H 2.183999 2.459677 3.081045 2.912890 3.869171 16 H 2.189556 2.559390 2.451152 3.516753 4.144346 6 7 8 9 10 6 H 0.000000 7 C 2.178586 0.000000 8 H 2.459940 1.110828 0.000000 9 H 2.559196 1.103582 1.768862 0.000000 10 C 3.435998 1.504262 2.147085 2.174531 0.000000 11 H 4.255704 2.227433 2.903064 2.430032 1.081587 12 C 3.859541 2.431220 2.799045 3.362113 1.339448 13 H 4.902331 3.457285 3.822025 4.301895 2.146674 14 C 3.321119 2.723571 2.791165 3.819397 2.431243 15 H 3.406860 2.791249 2.407461 3.866165 2.799014 16 H 4.227871 3.819392 3.866100 4.908951 3.362128 11 12 13 14 15 11 H 0.000000 12 C 2.146678 0.000000 13 H 2.567017 1.081590 0.000000 14 C 3.457305 1.504263 2.227424 0.000000 15 H 3.821951 2.147050 2.903001 1.110833 0.000000 16 H 4.301907 2.174524 2.430006 1.103584 1.768862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809675 4.6164898 2.6887246 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095467376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 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) = -0.137746379835E-03 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000513813 -0.000000415 0.001321440 2 1 0.000087441 -0.000042411 0.000275474 3 1 -0.000315153 -0.000065576 0.000180484 4 6 -0.000517764 -0.000004380 0.001323560 5 1 -0.000316125 0.000064037 0.000180847 6 1 0.000087066 0.000042807 0.000276069 7 6 -0.000189519 -0.002408301 -0.002750701 8 1 0.000014967 -0.000741635 -0.000326704 9 1 -0.000065641 0.000061554 -0.000736821 10 6 0.000769182 -0.000060990 0.001576140 11 1 0.000216997 0.000129817 0.000456637 12 6 0.000773080 0.000066061 0.001579933 13 1 0.000217838 -0.000129221 0.000457656 14 6 -0.000195475 0.002408558 -0.002750174 15 1 0.000012609 0.000742052 -0.000326842 16 1 -0.000065690 -0.000061958 -0.000736998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750701 RMS 0.000917649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025170641 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42634 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237811 0.769359 -0.116741 2 1 0 -2.069517 1.148040 0.503213 3 1 0 -1.429459 1.133094 -1.144580 4 6 0 -1.235408 -0.773044 -0.117057 5 1 0 -1.425446 -1.136959 -1.145134 6 1 0 -2.066207 -1.154576 0.502361 7 6 0 0.096104 -1.371906 0.380565 8 1 0 0.176174 -1.241946 1.480880 9 1 0 0.119025 -2.460810 0.199194 10 6 0 1.244094 -0.667729 -0.287866 11 1 0 2.010425 -1.276640 -0.749248 12 6 0 1.242061 0.671413 -0.287933 13 1 0 2.006536 1.282595 -0.749396 14 6 0 0.092030 1.372199 0.380552 15 1 0 0.172674 1.242588 1.480871 16 1 0 0.111675 2.461151 0.199078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104299 0.000000 3 H 1.107017 1.767801 0.000000 4 C 1.542405 2.184271 2.174126 0.000000 5 H 2.174132 2.890173 2.270057 1.107020 0.000000 6 H 2.184274 2.302619 2.889861 1.104297 1.767803 7 C 2.571315 3.324920 3.305819 1.542462 2.167504 8 H 2.932080 3.422134 3.887405 2.183079 3.077688 9 H 3.517785 4.231542 4.137594 2.187020 2.438276 10 C 2.873040 3.860420 3.335388 2.487609 2.842803 11 H 3.890657 4.908529 4.218520 3.344952 3.461422 12 C 2.487703 3.437970 2.843240 2.872892 3.334756 13 H 3.345064 4.266303 3.461876 3.890464 4.217743 14 C 1.542463 2.176597 2.167517 2.571337 3.305499 15 H 2.183066 2.447892 3.077631 2.932378 3.887433 16 H 2.187010 2.564050 2.438082 3.517753 4.137154 6 7 8 9 10 6 H 0.000000 7 C 2.176616 0.000000 8 H 2.448143 1.110853 0.000000 9 H 2.563863 1.104143 1.769636 0.000000 10 C 3.437960 1.503511 2.144444 2.172129 0.000000 11 H 4.266187 2.224900 2.887759 2.424705 1.082086 12 C 3.860497 2.436240 2.815273 3.362934 1.339144 13 H 4.908557 3.460194 3.833753 4.298326 2.144317 14 C 3.325269 2.744108 2.837526 3.837392 2.436256 15 H 3.422932 2.837625 2.484536 3.919276 2.815259 16 H 4.231859 3.837383 3.919197 4.921966 3.362942 11 12 13 14 15 11 H 0.000000 12 C 2.144320 0.000000 13 H 2.559238 1.082087 0.000000 14 C 3.460208 1.503511 2.224893 0.000000 15 H 3.833702 2.144411 2.887688 1.110857 0.000000 16 H 4.298332 2.172122 2.424684 1.104145 1.769636 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664786 4.6144417 2.6679607 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9858403514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.715307384780E-03 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454117 0.000025902 0.001008039 2 1 0.000091177 -0.000037948 0.000213619 3 1 -0.000255616 -0.000046919 0.000171145 4 6 -0.000456277 -0.000028734 0.001009859 5 1 -0.000256297 0.000045811 0.000171510 6 1 0.000091032 0.000038405 0.000214089 7 6 -0.000133643 -0.001726772 -0.002149080 8 1 0.000000892 -0.000566473 -0.000314889 9 1 -0.000045329 0.000123930 -0.000555407 10 6 0.000644192 -0.000058462 0.001278953 11 1 0.000156052 0.000088523 0.000344419 12 6 0.000646005 0.000061705 0.001281663 13 1 0.000156489 -0.000088108 0.000345091 14 6 -0.000138486 0.001726739 -0.002148508 15 1 -0.000001011 0.000566682 -0.000315033 16 1 -0.000045063 -0.000124282 -0.000555470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149080 RMS 0.000705696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033006003 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68761 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240751 0.769153 -0.110688 2 1 0 -2.065361 1.146007 0.520415 3 1 0 -1.448839 1.130821 -1.136240 4 6 0 -1.238359 -0.772854 -0.110992 5 1 0 -1.444868 -1.134769 -1.136779 6 1 0 -2.062066 -1.152519 0.519602 7 6 0 0.095136 -1.381505 0.367259 8 1 0 0.177009 -1.280014 1.470501 9 1 0 0.115932 -2.465885 0.157562 10 6 0 1.248159 -0.667559 -0.280247 11 1 0 2.026313 -1.273059 -0.727368 12 6 0 1.246135 0.671261 -0.280299 13 1 0 2.022456 1.279068 -0.727480 14 6 0 0.091033 1.381796 0.367250 15 1 0 0.173383 1.280668 1.470494 16 1 0 0.108559 2.466213 0.157440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104668 0.000000 3 H 1.107186 1.767721 0.000000 4 C 1.542009 2.182804 2.172421 0.000000 5 H 2.172429 2.886736 2.265594 1.107189 0.000000 6 H 2.182808 2.298529 2.886434 1.104666 1.767723 7 C 2.576502 3.328592 3.310008 1.541879 2.166708 8 H 2.951150 3.437509 3.905202 2.182109 3.074003 9 H 3.518241 4.235029 4.130221 2.184624 2.425549 10 C 2.878813 3.861281 3.352714 2.494495 2.864319 11 H 3.901875 4.914330 4.245291 3.359793 3.497976 12 C 2.494585 3.439845 2.864737 2.878688 3.352134 13 H 3.359905 4.276119 3.498421 3.901712 4.244581 14 C 1.541883 2.174647 2.166720 2.576531 3.309712 15 H 2.182099 2.435724 3.073941 2.951451 3.905245 16 H 2.184615 2.569167 2.425359 3.518210 4.129796 6 7 8 9 10 6 H 0.000000 7 C 2.174664 0.000000 8 H 2.435964 1.110921 0.000000 9 H 2.568984 1.104665 1.770263 0.000000 10 C 3.439845 1.502812 2.141864 2.169698 0.000000 11 H 4.276015 2.222479 2.872386 2.419812 1.082622 12 C 3.861374 2.440897 2.831220 3.363148 1.338821 13 H 4.914382 3.462899 3.845218 4.294509 2.142175 14 C 3.328933 2.763304 2.882670 3.853471 2.440911 15 H 3.438288 2.882779 2.560685 3.970359 2.831223 16 H 4.235328 3.853459 3.970269 4.932104 3.363152 11 12 13 14 15 11 H 0.000000 12 C 2.142178 0.000000 13 H 2.552130 1.082624 0.000000 14 C 3.462910 1.502811 2.222472 0.000000 15 H 3.845188 2.141834 2.872310 1.110925 0.000000 16 H 4.294511 2.169689 2.419793 1.104667 1.770262 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537217 4.6108850 2.6477891 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652587505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.115098341416E-02 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330034 0.000038182 0.000743473 2 1 0.000084743 -0.000030889 0.000149489 3 1 -0.000185063 -0.000036773 0.000150300 4 6 -0.000331181 -0.000039800 0.000744868 5 1 -0.000185534 0.000036027 0.000150631 6 1 0.000084725 0.000031325 0.000149814 7 6 -0.000089573 -0.001209489 -0.001582956 8 1 -0.000004715 -0.000418126 -0.000293850 9 1 -0.000031668 0.000160603 -0.000395136 10 6 0.000468242 -0.000067160 0.000958066 11 1 0.000090706 0.000070012 0.000268358 12 6 0.000468940 0.000069230 0.000959718 13 1 0.000090939 -0.000069792 0.000268769 14 6 -0.000093160 0.001209316 -0.001582477 15 1 -0.000006145 0.000418181 -0.000293947 16 1 -0.000031223 -0.000160846 -0.000395118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582956 RMS 0.000516504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045018941 at pt 48 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94893 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243650 0.768949 -0.104594 2 1 0 -2.060819 1.144027 0.537759 3 1 0 -1.468306 1.128671 -1.127503 4 6 0 -1.241268 -0.772661 -0.104887 5 1 0 -1.464375 -1.132697 -1.128026 6 1 0 -2.057536 -1.150512 0.536984 7 6 0 0.094174 -1.390681 0.353812 8 1 0 0.177748 -1.318049 1.459302 9 1 0 0.112935 -2.469762 0.115824 10 6 0 1.252190 -0.667387 -0.272533 11 1 0 2.041753 -1.269693 -0.704999 12 6 0 1.250173 0.671103 -0.272573 13 1 0 2.037919 1.275755 -0.705084 14 6 0 0.090042 1.390968 0.353806 15 1 0 0.173995 1.318711 1.459295 16 1 0 0.105544 2.470078 0.115703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105018 0.000000 3 H 1.107344 1.767599 0.000000 4 C 1.541613 2.181364 2.170796 0.000000 5 H 2.170804 2.883411 2.261372 1.107347 0.000000 6 H 2.181368 2.294541 2.883121 1.105017 1.767602 7 C 2.581456 3.332053 3.314027 1.541350 2.165982 8 H 2.970136 3.452860 3.922690 2.181225 3.070048 9 H 3.518261 4.238243 4.122488 2.182368 2.413050 10 C 2.884525 3.861841 3.370148 2.501304 2.885846 11 H 3.912853 4.919511 4.272139 3.374226 3.534212 12 C 2.501389 3.441360 2.886243 2.884416 3.369610 13 H 3.374335 4.285051 3.534641 3.912712 4.271485 14 C 1.541354 2.172791 2.165993 2.581488 3.313748 15 H 2.181217 2.423661 3.069982 2.970433 3.922740 16 H 2.182360 2.574815 2.412869 3.518227 4.122074 6 7 8 9 10 6 H 0.000000 7 C 2.172807 0.000000 8 H 2.423888 1.111021 0.000000 9 H 2.574634 1.105172 1.770756 0.000000 10 C 3.441368 1.502153 2.139402 2.167321 0.000000 11 H 4.284961 2.220086 2.856755 2.415420 1.083148 12 C 3.861943 2.445332 2.847142 3.362916 1.338492 13 H 4.919579 3.465442 3.856504 4.290496 2.140157 14 C 3.332381 2.781653 2.927216 3.868126 2.445346 15 H 3.453613 2.927331 2.636763 4.020096 2.847159 16 H 4.238521 3.868111 4.019997 4.939845 3.362916 11 12 13 14 15 11 H 0.000000 12 C 2.140160 0.000000 13 H 2.545452 1.083149 0.000000 14 C 3.465453 1.502152 2.220078 0.000000 15 H 3.856491 2.139375 2.856676 1.111024 0.000000 16 H 4.290494 2.167312 2.415402 1.105174 1.770754 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416906 4.6071148 2.6284085 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491599135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.146032255458E-02 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199670 0.000050024 0.000507167 2 1 0.000074921 -0.000024169 0.000090631 3 1 -0.000117917 -0.000028971 0.000126470 4 6 -0.000200215 -0.000050913 0.000508077 5 1 -0.000118225 0.000028526 0.000126749 6 1 0.000074966 0.000024540 0.000090813 7 6 -0.000048660 -0.000808424 -0.001062648 8 1 -0.000008976 -0.000290552 -0.000272679 9 1 -0.000020053 0.000186831 -0.000253231 10 6 0.000290375 -0.000076702 0.000665936 11 1 0.000031665 0.000056970 0.000196951 12 6 0.000290525 0.000077936 0.000666804 13 1 0.000031798 -0.000056921 0.000197177 14 6 -0.000051072 0.000808266 -0.001062316 15 1 -0.000009967 0.000290520 -0.000272720 16 1 -0.000019495 -0.000186960 -0.000253183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062648 RMS 0.000351544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066004146 at pt 48 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21025 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246379 0.768759 -0.098472 2 1 0 -2.055896 1.142090 0.555055 3 1 0 -1.487562 1.126575 -1.118453 4 6 0 -1.244004 -0.772481 -0.098754 5 1 0 -1.483667 -1.130675 -1.118963 6 1 0 -2.052624 -1.148548 0.554314 7 6 0 0.093231 -1.399609 0.340289 8 1 0 0.178409 -1.356386 1.447308 9 1 0 0.110046 -2.472570 0.073882 10 6 0 1.256034 -0.667215 -0.264730 11 1 0 2.056537 -1.266459 -0.682372 12 6 0 1.254022 0.670946 -0.264761 13 1 0 2.052721 1.272570 -0.682437 14 6 0 0.089070 1.399892 0.340286 15 1 0 0.174529 1.357050 1.447302 16 1 0 0.102643 2.472872 0.073765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105348 0.000000 3 H 1.107503 1.767449 0.000000 4 C 1.541241 2.179958 2.169221 0.000000 5 H 2.169230 2.880147 2.257253 1.107505 0.000000 6 H 2.179961 2.290641 2.879866 1.105346 1.767452 7 C 2.586287 3.335432 3.317896 1.540859 2.165259 8 H 2.989264 3.468519 3.940011 2.180485 3.065810 9 H 3.517927 4.241298 4.114348 2.180266 2.400725 10 C 2.889937 3.861932 3.387307 2.507753 2.906970 11 H 3.923303 4.923865 4.298537 3.387949 3.569607 12 C 2.507832 3.442330 2.907348 2.889840 3.386803 13 H 3.388052 4.292919 3.570018 3.923177 4.297928 14 C 1.540863 2.171052 2.165269 2.586319 3.317632 15 H 2.180477 2.411868 3.065740 2.989553 3.940064 16 H 2.180259 2.581069 2.400553 3.517889 4.113944 6 7 8 9 10 6 H 0.000000 7 C 2.171066 0.000000 8 H 2.412083 1.111133 0.000000 9 H 2.580890 1.105668 1.771112 0.000000 10 C 3.442344 1.501519 2.137126 2.165006 0.000000 11 H 4.292843 2.217687 2.840949 2.411525 1.083662 12 C 3.862039 2.449636 2.863250 3.362298 1.338163 13 H 4.923944 3.467868 3.867851 4.286266 2.138213 14 C 3.335747 2.799504 2.971624 3.881672 2.449650 15 H 3.469245 2.971742 2.713439 4.068959 2.863277 16 H 4.241556 3.881654 4.068855 4.945448 3.362297 11 12 13 14 15 11 H 0.000000 12 C 2.138216 0.000000 13 H 2.539032 1.083663 0.000000 14 C 3.467879 1.501519 2.217679 0.000000 15 H 3.867850 2.137101 2.840868 1.111135 0.000000 16 H 4.286262 2.164997 2.411508 1.105669 1.771111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296664 4.6038788 2.6098777 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6377130742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.165845751184E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086650 0.000060363 0.000298302 2 1 0.000063674 -0.000018307 0.000039129 3 1 -0.000058672 -0.000022402 0.000102751 4 6 -0.000086802 -0.000060787 0.000298721 5 1 -0.000058843 0.000022201 0.000102955 6 1 0.000063737 0.000018593 0.000039187 7 6 -0.000013053 -0.000482764 -0.000597608 8 1 -0.000012648 -0.000177329 -0.000252970 9 1 -0.000010244 0.000206379 -0.000127003 10 6 0.000135184 -0.000085338 0.000405758 11 1 -0.000016770 0.000045868 0.000130961 12 6 0.000135082 0.000085927 0.000406138 13 1 -0.000016683 -0.000045959 0.000131067 14 6 -0.000014450 0.000482709 -0.000597447 15 1 -0.000013250 0.000177265 -0.000252974 16 1 -0.000009613 -0.000206420 -0.000126966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597608 RMS 0.000211678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109131030 at pt 48 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47158 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248895 0.768587 -0.092323 2 1 0 -2.050594 1.140188 0.572258 3 1 0 -1.506519 1.124516 -1.109115 4 6 0 -1.246526 -0.772317 -0.092599 5 1 0 -1.502648 -1.128682 -1.109620 6 1 0 -2.047334 -1.146623 0.571536 7 6 0 0.092310 -1.408341 0.326712 8 1 0 0.178983 -1.395093 1.434492 9 1 0 0.107278 -2.474328 0.031730 10 6 0 1.259643 -0.667047 -0.256836 11 1 0 2.070606 -1.263325 -0.659590 12 6 0 1.257633 0.670790 -0.256861 13 1 0 2.066804 1.269481 -0.659642 14 6 0 0.088121 1.408621 0.326711 15 1 0 0.174979 1.395760 1.434484 16 1 0 0.099866 2.474618 0.031614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107665 1.767279 0.000000 4 C 1.540906 2.178585 2.167689 0.000000 5 H 2.167698 2.876930 2.253201 1.107666 0.000000 6 H 2.178587 2.286813 2.876654 1.105655 1.767282 7 C 2.591030 3.338761 3.321629 1.540399 2.164520 8 H 3.008573 3.484553 3.957181 2.179893 3.061268 9 H 3.517256 4.244208 4.105794 2.178321 2.388578 10 C 2.894973 3.861497 3.404075 2.513750 2.927558 11 H 3.933134 4.927332 4.324312 3.400872 3.603997 12 C 2.513825 3.442693 2.927924 2.894884 3.403593 13 H 3.400971 4.299681 3.604397 3.933018 4.323731 14 C 1.540404 2.169436 2.164530 2.591061 3.321371 15 H 2.179886 2.400402 3.061194 3.008857 3.957235 16 H 2.178315 2.587949 2.388412 3.517213 4.105391 6 7 8 9 10 6 H 0.000000 7 C 2.169449 0.000000 8 H 2.400608 1.111245 0.000000 9 H 2.587768 1.106149 1.771336 0.000000 10 C 3.442715 1.500904 2.135057 2.162748 0.000000 11 H 4.299618 2.215282 2.825027 2.408133 1.084167 12 C 3.861610 2.453838 2.879589 3.361304 1.337838 13 H 4.927422 3.470195 3.879333 4.281804 2.136329 14 C 3.339069 2.816966 3.015999 3.894185 2.453852 15 H 3.485264 3.016120 2.790856 4.117023 2.879623 16 H 4.244452 3.894164 4.116915 4.948951 3.361301 11 12 13 14 15 11 H 0.000000 12 C 2.136332 0.000000 13 H 2.532809 1.084169 0.000000 14 C 3.470206 1.500903 2.215274 0.000000 15 H 3.879340 2.135034 2.824945 1.111247 0.000000 16 H 4.281798 2.162738 2.408118 1.106151 1.771334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174391 4.6014137 2.5922035 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309844122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.175959642175E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001336 0.000068574 0.000115937 2 1 0.000052040 -0.000013328 -0.000004972 3 1 -0.000008369 -0.000016742 0.000080556 4 6 0.000001482 -0.000068636 0.000115900 5 1 -0.000008435 0.000016726 0.000080636 6 1 0.000052060 0.000013513 -0.000004999 7 6 0.000016725 -0.000211596 -0.000190533 8 1 -0.000015737 -0.000075369 -0.000233866 9 1 -0.000002143 0.000219707 -0.000015207 10 6 0.000011400 -0.000092951 0.000175787 11 1 -0.000055133 0.000036345 0.000072258 12 6 0.000011138 0.000093053 0.000175832 13 1 -0.000055068 -0.000036547 0.000072296 14 6 0.000016168 0.000211682 -0.000190537 15 1 -0.000015996 0.000075307 -0.000233904 16 1 -0.000001469 -0.000219740 -0.000015185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233904 RMS 0.000105611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227870445 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73293 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500382 0.681453 -0.256027 2 1 0 -2.002335 1.246412 0.519889 3 1 0 -1.311414 1.244296 -1.162605 4 6 0 -1.498201 -0.685717 -0.256515 5 1 0 -1.307155 -1.247302 -1.163424 6 1 0 -1.998258 -1.252914 0.518979 7 6 0 0.372464 -1.414614 0.518569 8 1 0 0.025217 -1.036156 1.475310 9 1 0 0.248430 -2.483569 0.408878 10 6 0 1.233153 -0.709616 -0.278456 11 1 0 1.816682 -1.217584 -1.046275 12 6 0 1.230868 0.713160 -0.278617 13 1 0 1.812540 1.222803 -1.046734 14 6 0 0.368110 1.415625 0.518455 15 1 0 0.022608 1.036379 1.475528 16 1 0 0.240744 2.484173 0.408506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083135 0.000000 3 H 1.083690 1.818836 0.000000 4 C 1.367172 2.142447 2.140289 0.000000 5 H 2.140281 3.087949 2.491602 1.083679 0.000000 6 H 2.142496 2.499329 3.087966 1.083126 1.818828 7 C 2.915656 3.566614 3.568135 2.152077 2.382900 8 H 2.876658 3.199049 3.734385 2.332987 2.963564 9 H 3.676657 4.357870 4.335856 2.593404 2.533838 10 C 3.067212 3.864167 3.327808 2.731546 2.743253 11 H 3.903043 4.807186 3.982382 3.448921 3.126174 12 C 2.731528 3.372770 2.743490 3.066784 3.326839 13 H 3.448729 4.124093 3.126176 3.902295 3.980896 14 C 2.151765 2.376477 2.382460 2.915362 3.567410 15 H 2.333185 2.248945 2.963542 2.877229 3.734640 16 H 2.592860 2.564345 2.532760 3.676192 4.334843 6 7 8 9 10 6 H 0.000000 7 C 2.376230 0.000000 8 H 2.248555 1.085893 0.000000 9 H 2.564029 1.081704 1.811659 0.000000 10 C 3.372401 1.368596 2.154398 2.142199 0.000000 11 H 4.123716 2.138533 3.098492 2.485881 1.089993 12 C 3.863789 2.428947 2.754988 3.414222 1.422778 13 H 4.806539 3.388209 3.828593 4.278135 2.158746 14 C 3.566623 2.830243 2.654124 3.902570 2.428995 15 H 3.199961 2.654343 2.072537 3.684939 2.755064 16 H 4.357884 3.902563 3.684730 4.967748 3.414246 11 12 13 14 15 11 H 0.000000 12 C 2.158761 0.000000 13 H 2.440390 1.089992 0.000000 14 C 3.388294 1.368625 2.138546 0.000000 15 H 3.828647 2.154388 3.098454 1.085903 0.000000 16 H 4.278197 2.142188 2.485824 1.081714 1.811691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833962 3.8274580 2.4373692 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9258239454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000872 0.000001 -0.002916 Rot= 0.999999 -0.000002 0.001452 0.000000 Ang= -0.17 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) = 0.111876226694 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.51D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-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 -0.010444599 -0.002467507 -0.004169584 2 1 0.000452279 0.000022745 0.000054884 3 1 0.000352614 0.000022000 0.000290233 4 6 -0.010447544 0.002428113 -0.004165813 5 1 0.000354276 -0.000024195 0.000290354 6 1 0.000441010 -0.000017664 0.000052508 7 6 0.010105188 -0.003776475 0.003814235 8 1 -0.000479620 0.000058563 -0.000607020 9 1 0.000422560 -0.000210299 0.000274567 10 6 -0.000162628 -0.002597392 0.000635998 11 1 -0.000232696 0.000161631 -0.000291771 12 6 -0.000175549 0.002607402 0.000641599 13 1 -0.000230271 -0.000161911 -0.000289670 14 6 0.010115715 0.003807165 0.003808295 15 1 -0.000492844 -0.000063535 -0.000618084 16 1 0.000422110 0.000211361 0.000279269 ------------------------------------------------------------------- Cartesian Forces: Max 0.010447544 RMS 0.003368410 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 = 0.000022477 at pt 20 Maximum DWI gradient std dev = 0.032464611 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517690 0.676369 -0.262916 2 1 0 -1.995787 1.248501 0.522456 3 1 0 -1.304814 1.246364 -1.159446 4 6 0 -1.515521 -0.680702 -0.263390 5 1 0 -1.300549 -1.249392 -1.160242 6 1 0 -1.991833 -1.254942 0.521517 7 6 0 0.389631 -1.420652 0.524304 8 1 0 0.015235 -1.034272 1.467178 9 1 0 0.257779 -2.488294 0.414493 10 6 0 1.232578 -0.714268 -0.277074 11 1 0 1.812869 -1.215005 -1.052298 12 6 0 1.230288 0.717824 -0.277229 13 1 0 1.808794 1.220227 -1.052707 14 6 0 0.385283 1.421723 0.524184 15 1 0 0.012437 1.034386 1.467290 16 1 0 0.250114 2.488938 0.414197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082922 0.000000 3 H 1.083503 1.818308 0.000000 4 C 1.357073 2.137764 2.135626 0.000000 5 H 2.135627 3.091003 2.495759 1.083497 0.000000 6 H 2.137781 2.503446 3.090981 1.082914 1.818302 7 C 2.941953 3.579749 3.580382 2.190341 2.392433 8 H 2.875653 3.185556 3.720617 2.337326 2.946337 9 H 3.691377 4.365072 4.343576 2.621356 2.538318 10 C 3.081890 3.861872 3.325811 2.748338 2.735521 11 H 3.910632 4.801518 3.973634 3.462086 3.115478 12 C 2.748328 3.365809 2.735764 3.081482 3.324873 13 H 3.461943 4.117860 3.115547 3.909939 3.972228 14 C 2.190065 2.387363 2.392027 2.941687 3.579690 15 H 2.337322 2.229691 2.946155 2.876011 3.720685 16 H 2.620881 2.567971 2.537350 3.690963 4.342640 6 7 8 9 10 6 H 0.000000 7 C 2.387224 0.000000 8 H 2.229640 1.085575 0.000000 9 H 2.567755 1.081343 1.811395 0.000000 10 C 3.365546 1.360788 2.150986 2.139080 0.000000 11 H 4.117553 2.133910 3.100308 2.488181 1.090159 12 C 3.861588 2.433565 2.754841 3.421029 1.432094 13 H 4.800980 3.387511 3.827459 4.279188 2.162384 14 C 3.579836 2.842379 2.656706 3.913633 2.433595 15 H 3.186315 2.656823 2.068660 3.684813 2.754876 16 H 4.365143 3.913628 3.684691 4.977238 3.421056 11 12 13 14 15 11 H 0.000000 12 C 2.162397 0.000000 13 H 2.435235 1.090158 0.000000 14 C 3.387570 1.360798 2.133910 0.000000 15 H 3.827484 2.150980 3.100293 1.085584 0.000000 16 H 4.279253 2.139078 2.488156 1.081348 1.811412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606724 3.7812712 2.4149782 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7314120587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000350 -0.000001 -0.000119 Rot= 1.000000 -0.000001 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.109541639039 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016024895 -0.003402798 -0.006370352 2 1 0.000433331 0.000088695 0.000079158 3 1 0.000378647 0.000085356 0.000284385 4 6 -0.016029434 0.003348563 -0.006365514 5 1 0.000377277 -0.000085041 0.000284832 6 1 0.000432174 -0.000087827 0.000080436 7 6 0.015329071 -0.005866530 0.005795727 8 1 -0.000629266 0.000048461 -0.000716836 9 1 0.000833265 -0.000401453 0.000504091 10 6 -0.000032800 -0.003467766 0.000850486 11 1 -0.000278608 0.000218727 -0.000431468 12 6 -0.000035801 0.003471444 0.000852732 13 1 -0.000275897 -0.000219195 -0.000430125 14 6 0.015321668 0.005916587 0.005797624 15 1 -0.000632003 -0.000051590 -0.000721009 16 1 0.000833271 0.000404369 0.000505832 ------------------------------------------------------------------- Cartesian Forces: Max 0.016029434 RMS 0.005113431 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 = 0.000017220 at pt 45 Maximum DWI gradient std dev = 0.020690660 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535410 0.672515 -0.269940 2 1 0 -1.991974 1.250312 0.523804 3 1 0 -1.300810 1.248153 -1.157197 4 6 0 -1.533247 -0.676907 -0.270410 5 1 0 -1.296561 -1.251177 -1.157993 6 1 0 -1.988016 -1.256742 0.522874 7 6 0 0.406597 -1.427111 0.530544 8 1 0 0.007435 -1.033667 1.459943 9 1 0 0.270065 -2.493902 0.421563 10 6 0 1.232563 -0.718046 -0.276110 11 1 0 1.809837 -1.212435 -1.057906 12 6 0 1.230269 0.721605 -0.276262 13 1 0 1.805790 1.217650 -1.058300 14 6 0 0.402241 1.428238 0.530424 15 1 0 0.004607 1.033739 1.460036 16 1 0 0.262394 2.494587 0.421281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082742 0.000000 3 H 1.083338 1.817547 0.000000 4 C 1.349424 2.134334 2.132200 0.000000 5 H 2.132199 3.093458 2.499333 1.083332 0.000000 6 H 2.134347 2.507057 3.093443 1.082738 1.817541 7 C 2.969949 3.594688 3.594544 2.228750 2.404757 8 H 2.878181 3.176563 3.710476 2.344163 2.932798 9 H 3.710002 4.375662 4.354665 2.651835 2.548270 10 C 3.097640 3.861598 3.325693 2.766121 2.731010 11 H 3.919770 4.797988 3.967426 3.476082 3.108251 12 C 2.766121 3.361917 2.731238 3.097239 3.324783 13 H 3.475960 4.114259 3.108323 3.919092 3.966059 14 C 2.228496 2.400827 2.404346 2.969694 3.593876 15 H 2.344131 2.215800 2.932575 2.878497 3.710519 16 H 2.651384 2.576996 2.547313 3.709601 4.353757 6 7 8 9 10 6 H 0.000000 7 C 2.400677 0.000000 8 H 2.215780 1.085317 0.000000 9 H 2.576772 1.081000 1.810938 0.000000 10 C 3.361651 1.354874 2.148124 2.137011 0.000000 11 H 4.113941 2.130338 3.101640 2.490358 1.090353 12 C 3.861324 2.438514 2.755124 3.427599 1.439653 13 H 4.797466 3.387761 3.826755 4.280662 2.165024 14 C 3.594788 2.855352 2.660987 3.925876 2.438538 15 H 3.177281 2.661078 2.067407 3.686888 2.755146 16 H 4.375744 3.925870 3.686787 4.988495 3.427623 11 12 13 14 15 11 H 0.000000 12 C 2.165034 0.000000 13 H 2.430088 1.090352 0.000000 14 C 3.387811 1.354881 2.130338 0.000000 15 H 3.826771 2.148117 3.101629 1.085321 0.000000 16 H 4.280722 2.137011 2.490342 1.081005 1.810951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352861 3.7316183 2.3907855 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4975845294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.106577922248 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018582255 -0.002874919 -0.007359918 2 1 0.000203506 0.000099324 -0.000002931 3 1 0.000178667 0.000094387 0.000199472 4 6 -0.018584196 0.002813402 -0.007355307 5 1 0.000177225 -0.000094627 0.000199285 6 1 0.000204149 -0.000098690 -0.000002236 7 6 0.017293022 -0.006975507 0.006929948 8 1 -0.000501803 -0.000058485 -0.000662012 9 1 0.001226583 -0.000537044 0.000696725 10 6 0.000421358 -0.003229257 0.000643222 11 1 -0.000231287 0.000234216 -0.000449112 12 6 0.000418721 0.003233649 0.000646131 13 1 -0.000229035 -0.000234729 -0.000447980 14 6 0.017283768 0.007031572 0.006930505 15 1 -0.000504164 0.000055664 -0.000663478 16 1 0.001225740 0.000541045 0.000697685 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584196 RMS 0.005838017 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 = 0.000010739 at pt 45 Maximum DWI gradient std dev = 0.011144823 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78349 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553403 0.669750 -0.277048 2 1 0 -1.991325 1.251842 0.523759 3 1 0 -1.299848 1.249650 -1.156050 4 6 0 -1.551242 -0.674202 -0.277514 5 1 0 -1.295614 -1.252678 -1.156848 6 1 0 -1.987355 -1.258270 0.522838 7 6 0 0.423300 -1.433827 0.537145 8 1 0 0.002328 -1.034572 1.454040 9 1 0 0.285571 -2.500329 0.430041 10 6 0 1.233030 -0.721038 -0.275496 11 1 0 1.807714 -1.209947 -1.062922 12 6 0 1.230733 0.724601 -0.275645 13 1 0 1.803690 1.215157 -1.063305 14 6 0 0.418935 1.435007 0.537026 15 1 0 -0.000523 1.034616 1.454123 16 1 0 0.277889 2.501063 0.429768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082543 0.000000 3 H 1.083152 1.816564 0.000000 4 C 1.343954 2.131984 2.129843 0.000000 5 H 2.129843 3.095330 2.502331 1.083147 0.000000 6 H 2.131993 2.510115 3.095318 1.082540 1.816557 7 C 2.999217 3.611566 3.610706 2.267049 2.420143 8 H 2.884733 3.172974 3.704849 2.354087 2.923861 9 H 3.732453 4.389968 4.369391 2.685005 2.564176 10 C 3.114242 3.863616 3.327831 2.784667 2.730103 11 H 3.930390 4.796943 3.964244 3.490913 3.105043 12 C 2.784677 3.361353 2.730318 3.113846 3.326948 13 H 3.490809 4.113667 3.105116 3.929722 3.962909 14 C 2.266815 2.417246 2.419727 2.998972 3.610060 15 H 2.354042 2.208179 2.923609 2.885021 3.704880 16 H 2.684572 2.592049 2.563222 3.732060 4.368504 6 7 8 9 10 6 H 0.000000 7 C 2.417081 0.000000 8 H 2.208170 1.085043 0.000000 9 H 2.591816 1.080678 1.810316 0.000000 10 C 3.361076 1.350599 2.145746 2.135728 0.000000 11 H 4.113334 2.127661 3.102463 2.492176 1.090566 12 C 3.863346 2.443642 2.755990 3.433874 1.445641 13 H 4.796427 3.388810 3.826645 4.282476 2.166829 14 C 3.611672 2.868838 2.667077 3.939048 2.443660 15 H 3.173660 2.667149 2.069190 3.691399 2.756003 16 H 4.390054 3.939040 3.691312 5.001398 3.433894 11 12 13 14 15 11 H 0.000000 12 C 2.166838 0.000000 13 H 2.425108 1.090566 0.000000 14 C 3.388853 1.350603 2.127660 0.000000 15 H 3.826656 2.145740 3.102454 1.085046 0.000000 16 H 4.282533 2.135729 2.492166 1.080682 1.810327 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079274 3.6791063 2.3651290 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2272302332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.103395347401 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019259352 -0.002119262 -0.007597395 2 1 -0.000079123 0.000093254 -0.000106090 3 1 -0.000077647 0.000086895 0.000088085 4 6 -0.019258897 0.002056499 -0.007593928 5 1 -0.000078980 -0.000087737 0.000087734 6 1 -0.000077910 -0.000093606 -0.000105349 7 6 0.017523539 -0.007259038 0.007298536 8 1 -0.000291739 -0.000182474 -0.000527180 9 1 0.001539049 -0.000613243 0.000827532 10 6 0.000808213 -0.002651450 0.000421029 11 1 -0.000156514 0.000227569 -0.000408692 12 6 0.000807043 0.002656130 0.000423987 13 1 -0.000154546 -0.000227925 -0.000407753 14 6 0.017512676 0.007315507 0.007299530 15 1 -0.000293593 0.000180727 -0.000528099 16 1 0.001537781 0.000618154 0.000828052 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259352 RMS 0.005979915 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 = 0.000006164 at pt 34 Maximum DWI gradient std dev = 0.007654104 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04469 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571513 0.667775 -0.284170 2 1 0 -1.993671 1.253131 0.522429 3 1 0 -1.301758 1.250894 -1.155963 4 6 0 -1.569351 -0.672286 -0.284632 5 1 0 -1.297537 -1.253932 -1.156764 6 1 0 -1.989685 -1.259569 0.521516 7 6 0 0.439727 -1.440580 0.543910 8 1 0 -0.000270 -1.036903 1.449533 9 1 0 0.304082 -2.507347 0.439680 10 6 0 1.233847 -0.723395 -0.275101 11 1 0 1.806420 -1.207555 -1.067309 12 6 0 1.231550 0.726962 -0.275247 13 1 0 1.802417 1.212763 -1.067682 14 6 0 0.435352 1.441813 0.543791 15 1 0 -0.003141 1.036930 1.449609 16 1 0 0.296384 2.508141 0.439411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082341 0.000000 3 H 1.082967 1.815419 0.000000 4 C 1.340062 2.130405 2.128248 0.000000 5 H 2.128248 3.096717 2.504830 1.082963 0.000000 6 H 2.130412 2.512704 3.096708 1.082339 1.815412 7 C 3.029185 3.630147 3.628549 2.305028 2.438281 8 H 2.894902 3.174496 3.703578 2.366916 2.919381 9 H 3.758087 4.407689 4.387388 2.720631 2.585511 10 C 3.131371 3.867763 3.332121 2.803681 2.732528 11 H 3.942157 4.798223 3.963913 3.506413 3.105592 12 C 2.803702 3.363806 2.732730 3.130979 3.331260 13 H 3.506324 4.115868 3.105664 3.941496 3.962605 14 C 2.304813 2.436434 2.437861 3.028949 3.627924 15 H 2.366866 2.206494 2.919108 2.895173 3.703605 16 H 2.720212 2.612718 2.584559 3.757701 4.386519 6 7 8 9 10 6 H 0.000000 7 C 2.436250 0.000000 8 H 2.206483 1.084762 0.000000 9 H 2.612473 1.080396 1.809597 0.000000 10 C 3.363517 1.347501 2.143758 2.134915 0.000000 11 H 4.115518 2.125600 3.102861 2.493491 1.090800 12 C 3.867492 2.448722 2.757439 3.439778 1.450359 13 H 4.797709 3.390336 3.827146 4.284433 2.167986 14 C 3.630257 2.882396 2.674728 3.952713 2.448735 15 H 3.175157 2.674785 2.073834 3.698140 2.757446 16 H 4.407777 3.952703 3.698065 5.015494 3.439795 11 12 13 14 15 11 H 0.000000 12 C 2.167994 0.000000 13 H 2.420321 1.090800 0.000000 14 C 3.390372 1.347503 2.125600 0.000000 15 H 3.827153 2.143752 3.102855 1.084764 0.000000 16 H 4.284485 2.134916 2.493485 1.080399 1.809607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797716 3.6248118 2.3385980 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9302367207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100215254840 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018869599 -0.001477528 -0.007406527 2 1 -0.000332336 0.000081266 -0.000197301 3 1 -0.000309243 0.000073606 -0.000014498 4 6 -0.018867789 0.001416623 -0.007403930 5 1 -0.000310358 -0.000075014 -0.000014908 6 1 -0.000330963 -0.000082428 -0.000196643 7 6 0.016871337 -0.007015534 0.007168102 8 1 -0.000086202 -0.000289952 -0.000377074 9 1 0.001751373 -0.000636213 0.000895445 10 6 0.001063599 -0.002054853 0.000274494 11 1 -0.000083697 0.000211438 -0.000346327 12 6 0.001063684 0.002059662 0.000277433 13 1 -0.000081972 -0.000211607 -0.000345525 14 6 0.016860084 0.007069651 0.007169217 15 1 -0.000087863 0.000289117 -0.000377658 16 1 0.001749944 0.000641766 0.000895699 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869599 RMS 0.005805091 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= -0.0001477045 Current lowest Hessian eigenvalue = 0.0000209189 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005489668 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30592 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589646 0.666349 -0.291261 2 1 0 -1.998689 1.254223 0.519988 3 1 0 -1.306199 1.251925 -1.156824 4 6 0 -1.587483 -0.670917 -0.291721 5 1 0 -1.301990 -1.254980 -1.157629 6 1 0 -1.994687 -1.260679 0.519082 7 6 0 0.455893 -1.447216 0.550700 8 1 0 -0.000683 -1.040493 1.446353 9 1 0 0.325234 -2.514726 0.450193 10 6 0 1.234922 -0.725252 -0.274825 11 1 0 1.805844 -1.205255 -1.071090 12 6 0 1.232624 0.728824 -0.274968 13 1 0 1.801859 1.210461 -1.071454 14 6 0 0.451507 1.448501 0.550583 15 1 0 -0.003572 1.040513 1.446424 16 1 0 0.317519 2.515586 0.449925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082145 0.000000 3 H 1.082793 1.814178 0.000000 4 C 1.337268 2.129349 2.127168 0.000000 5 H 2.127168 3.097723 2.506909 1.082789 0.000000 6 H 2.129354 2.514906 3.097717 1.082144 1.814172 7 C 3.059458 3.650163 3.647734 2.342584 2.458759 8 H 2.908163 3.180551 3.706221 2.382314 2.918925 9 H 3.786258 4.428370 4.408144 2.758360 2.611495 10 C 3.148810 3.873795 3.338330 2.822978 2.737860 11 H 3.954793 4.801565 3.966093 3.522442 3.109436 12 C 2.823009 3.368885 2.738052 3.148422 3.337490 13 H 3.522367 4.120530 3.109507 3.954138 3.964809 14 C 2.342385 2.458076 2.458335 3.059230 3.647129 15 H 2.382263 2.210078 2.918635 2.908421 3.706247 16 H 2.757954 2.638326 2.610544 3.785878 4.407290 6 7 8 9 10 6 H 0.000000 7 C 2.457872 0.000000 8 H 2.210059 1.084472 0.000000 9 H 2.638069 1.080162 1.808845 0.000000 10 C 3.368581 1.345217 2.142089 2.134338 0.000000 11 H 4.120164 2.123939 3.102935 2.494238 1.091052 12 C 3.873522 2.453608 2.759433 3.445262 1.454078 13 H 4.801052 3.392088 3.828225 4.286356 2.168645 14 C 3.650275 2.895721 2.683649 3.966509 2.453617 15 H 3.181192 2.683696 2.081007 3.706792 2.759436 16 H 4.428459 3.966498 3.706726 5.030318 3.445275 11 12 13 14 15 11 H 0.000000 12 C 2.168652 0.000000 13 H 2.415719 1.091051 0.000000 14 C 3.392119 1.345219 2.123939 0.000000 15 H 3.828229 2.142084 3.102930 1.084474 0.000000 16 H 4.286404 2.134340 2.494236 1.080164 1.808853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516851 3.5695580 2.3116298 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6151660196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.971550793903E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017908787 -0.001013598 -0.006985734 2 1 -0.000525519 0.000068398 -0.000263295 3 1 -0.000483975 0.000059705 -0.000094922 4 6 -0.017906472 0.000956201 -0.006983808 5 1 -0.000484865 -0.000061532 -0.000095334 6 1 -0.000524175 -0.000070164 -0.000262743 7 6 0.015794330 -0.006479867 0.006751420 8 1 0.000079072 -0.000367279 -0.000242015 9 1 0.001864426 -0.000618083 0.000909342 10 6 0.001209091 -0.001547364 0.000203896 11 1 -0.000024309 0.000192185 -0.000281896 12 6 0.001210057 0.001552140 0.000206752 13 1 -0.000022795 -0.000192190 -0.000281196 14 6 0.015783403 0.006530311 0.006752492 15 1 0.000077509 0.000367148 -0.000242394 16 1 0.001863011 0.000623988 0.000909435 ------------------------------------------------------------------- Cartesian Forces: Max 0.017908787 RMS 0.005466342 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 = 0.000001974 at pt 34 Maximum DWI gradient std dev = 0.004117270 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56718 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607760 0.665297 -0.298296 2 1 0 -2.006002 1.255153 0.516633 3 1 0 -1.312766 1.252779 -1.158494 4 6 0 -1.605595 -0.669923 -0.298754 5 1 0 -1.308567 -1.255858 -1.159304 6 1 0 -2.001984 -1.261634 0.515734 7 6 0 0.471820 -1.453641 0.557434 8 1 0 0.000726 -1.045137 1.444355 9 1 0 0.348581 -2.522247 0.461293 10 6 0 1.236198 -0.726718 -0.274597 11 1 0 1.805864 -1.203034 -1.074330 12 6 0 1.233901 0.730295 -0.274737 13 1 0 1.801897 1.208241 -1.074685 14 6 0 0.467423 1.454976 0.557317 15 1 0 -0.002182 1.045157 1.444424 16 1 0 0.340849 2.523181 0.461026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081959 0.000000 3 H 1.082634 1.812907 0.000000 4 C 1.335222 2.128638 2.126425 0.000000 5 H 2.126426 3.098444 2.508640 1.082631 0.000000 6 H 2.128642 2.516790 3.098440 1.081959 1.812902 7 C 3.089793 3.671353 3.667951 2.379690 2.481145 8 H 2.923978 3.190449 3.712210 2.399893 2.921933 9 H 3.816371 4.451503 4.431096 2.797782 2.641253 10 C 3.166444 3.881459 3.346177 2.842463 2.745637 11 H 3.968088 4.806680 3.970385 3.538895 3.116038 12 C 2.842503 3.376199 2.745821 3.166059 3.345355 13 H 3.538832 4.127299 3.116109 3.967440 3.969122 14 C 2.379507 2.481818 2.480719 3.089573 3.667362 15 H 2.399843 2.218151 2.921630 2.924227 3.712238 16 H 2.797388 2.668089 2.640305 3.815996 4.430257 6 7 8 9 10 6 H 0.000000 7 C 2.481594 0.000000 8 H 2.218120 1.084175 0.000000 9 H 2.667821 1.079977 1.808112 0.000000 10 C 3.375882 1.343490 2.140696 2.133851 0.000000 11 H 4.126917 2.122529 3.102778 2.494421 1.091315 12 C 3.881182 2.458221 2.761912 3.450299 1.457015 13 H 4.806165 3.393897 3.829817 4.288112 2.168923 14 C 3.671467 2.908620 2.693550 3.980157 2.458228 15 H 3.191074 2.693588 2.090296 3.716982 2.761912 16 H 4.451593 3.980146 3.716923 5.045434 3.450310 11 12 13 14 15 11 H 0.000000 12 C 2.168928 0.000000 13 H 2.411278 1.091315 0.000000 14 C 3.393923 1.343491 2.122529 0.000000 15 H 3.829819 2.140690 3.102774 1.084177 0.000000 16 H 4.288154 2.133854 2.494421 1.079979 1.808120 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242457 3.5139184 2.2845194 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2886692408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.942768409886E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.19D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016667872 -0.000696005 -0.006452823 2 1 -0.000655839 0.000056332 -0.000303016 3 1 -0.000597934 0.000047069 -0.000150965 4 6 -0.016665570 0.000642889 -0.006451424 5 1 -0.000598635 -0.000049150 -0.000151352 6 1 -0.000654611 -0.000058496 -0.000302571 7 6 0.014533317 -0.005811215 0.006195005 8 1 0.000197806 -0.000412871 -0.000132969 9 1 0.001890539 -0.000571745 0.000882174 10 6 0.001284359 -0.001146355 0.000184466 11 1 0.000019287 0.000172645 -0.000224611 12 6 0.001285848 0.001151010 0.000187173 13 1 0.000020615 -0.000172527 -0.000223995 14 6 0.014523129 0.005857437 0.006195949 15 1 0.000196315 0.000413240 -0.000133213 16 1 0.001889243 0.000577744 0.000882172 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667872 RMS 0.005050793 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 = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251351 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82846 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625849 0.664502 -0.305262 2 1 0 -2.015260 1.255946 0.512552 3 1 0 -1.321070 1.253487 -1.160833 4 6 0 -1.623682 -0.669187 -0.305720 5 1 0 -1.316878 -1.256593 -1.161648 6 1 0 -2.011225 -1.262458 0.511658 7 6 0 0.487540 -1.459799 0.564066 8 1 0 0.003633 -1.050622 1.443379 9 1 0 0.373662 -2.529726 0.472727 10 6 0 1.237653 -0.727879 -0.274371 11 1 0 1.806368 -1.200880 -1.077113 12 6 0 1.235358 0.731460 -0.274508 13 1 0 1.802418 1.206090 -1.077461 14 6 0 0.483132 1.461185 0.563951 15 1 0 0.000706 1.050648 1.443445 16 1 0 0.365913 2.530739 0.472460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081788 0.000000 3 H 1.082494 1.811663 0.000000 4 C 1.333691 2.128153 2.125903 0.000000 5 H 2.125904 3.098957 2.510084 1.082492 0.000000 6 H 2.128156 2.518407 3.098954 1.081789 1.811658 7 C 3.120064 3.693498 3.688938 2.416372 2.505056 8 H 2.941872 3.203533 3.720978 2.419296 2.927856 9 H 3.847910 4.476589 4.455708 2.838481 2.673944 10 C 3.184231 3.890533 3.355397 2.862109 2.755436 11 H 3.981900 4.813302 3.976405 3.555699 3.124887 12 C 2.862156 3.385420 2.755614 3.183849 3.354592 13 H 3.555647 4.135854 3.124960 3.981257 3.975161 14 C 2.416202 2.507334 2.504628 3.119851 3.688366 15 H 2.419249 2.229983 2.927542 2.942116 3.721008 16 H 2.838099 2.701238 2.673001 3.847542 4.454883 6 7 8 9 10 6 H 0.000000 7 C 2.507093 0.000000 8 H 2.229940 1.083874 0.000000 9 H 2.700958 1.079840 1.807439 0.000000 10 C 3.385089 1.342145 2.139541 2.133375 0.000000 11 H 4.135457 2.121278 3.102469 2.494090 1.091587 12 C 3.890253 2.462531 2.764797 3.454883 1.459341 13 H 4.812785 3.395656 3.831842 4.289609 2.168905 14 C 3.693613 2.920987 2.704161 3.993454 2.462536 15 H 3.204146 2.704193 2.101273 3.728334 2.764795 16 H 4.476680 3.993442 3.728281 5.060471 3.454892 11 12 13 14 15 11 H 0.000000 12 C 2.168909 0.000000 13 H 2.406974 1.091587 0.000000 14 C 3.395679 1.342146 2.121278 0.000000 15 H 3.831842 2.139536 3.102466 1.083876 0.000000 16 H 4.289647 2.133378 2.494092 1.079841 1.807445 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978051 3.4582542 2.2574464 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9554917990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.916117249610E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.68D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015313696 -0.000481329 -0.005876146 2 1 -0.000732261 0.000045451 -0.000320776 3 1 -0.000659697 0.000036239 -0.000185416 4 6 -0.015311653 0.000432759 -0.005875162 5 1 -0.000660249 -0.000038432 -0.000185765 6 1 -0.000731186 -0.000047840 -0.000320432 7 6 0.013216331 -0.005104978 0.005587498 8 1 0.000276358 -0.000430565 -0.000050426 9 1 0.001846612 -0.000508548 0.000826818 10 6 0.001320917 -0.000840592 0.000193623 11 1 0.000048594 0.000153878 -0.000177474 12 6 0.001322638 0.000845104 0.000196138 13 1 0.000049755 -0.000153678 -0.000176932 14 6 0.013207101 0.005146865 0.005588271 15 1 0.000274937 0.000431271 -0.000050591 16 1 0.001845499 0.000514394 0.000826772 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313696 RMS 0.004607703 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726741 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08976 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.643928 0.663888 -0.312159 2 1 0 -2.026167 1.256620 0.507898 3 1 0 -1.330777 1.254073 -1.163715 4 6 0 -1.641759 -0.668630 -0.312615 5 1 0 -1.326593 -1.257211 -1.164534 6 1 0 -2.022118 -1.263167 0.507009 7 6 0 0.503082 -1.465663 0.570578 8 1 0 0.007784 -1.056745 1.443274 9 1 0 0.400023 -2.537010 0.484283 10 6 0 1.239288 -0.728799 -0.274116 11 1 0 1.807258 -1.198785 -1.079528 12 6 0 1.236995 0.732386 -0.274250 13 1 0 1.803323 1.203998 -1.079868 14 6 0 0.498663 1.467098 0.570463 15 1 0 0.004837 1.056783 1.443339 16 1 0 0.392257 2.538106 0.484014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081633 0.000000 3 H 1.082372 1.810487 0.000000 4 C 1.332520 2.127815 2.125527 0.000000 5 H 2.125528 3.099319 2.511287 1.082370 0.000000 6 H 2.127817 2.519791 3.099317 1.081633 1.810482 7 C 3.150216 3.716430 3.710495 2.452678 2.530173 8 H 2.961465 3.219246 3.732026 2.440240 2.936224 9 H 3.880438 4.503174 4.481503 2.880063 2.708815 10 C 3.202180 3.900850 3.365769 2.881932 2.766913 11 H 3.996135 4.821212 3.983825 3.572805 3.135548 12 C 2.881986 3.396292 2.767085 3.201803 3.364979 13 H 3.572763 4.145933 3.135622 3.995498 3.982599 14 C 2.452522 2.534360 2.529744 3.150010 3.709937 15 H 2.440197 2.244986 2.935901 2.961705 3.732060 16 H 2.879693 2.737070 2.707877 3.880076 4.480690 6 7 8 9 10 6 H 0.000000 7 C 2.534103 0.000000 8 H 2.244929 1.083574 0.000000 9 H 2.736778 1.079746 1.806848 0.000000 10 C 3.395949 1.341072 2.138593 2.132876 0.000000 11 H 4.145523 2.120130 3.102066 2.493323 1.091864 12 C 3.900566 2.466533 2.768003 3.459023 1.461187 13 H 4.820693 3.397306 3.834211 4.290799 2.168658 14 C 3.716545 2.932764 2.715243 4.006249 2.466536 15 H 3.219849 2.715270 2.113530 3.740495 2.767999 16 H 4.503267 4.006237 3.740448 5.075121 3.459030 11 12 13 14 15 11 H 0.000000 12 C 2.168662 0.000000 13 H 2.402786 1.091863 0.000000 14 C 3.397326 1.341073 2.120131 0.000000 15 H 3.834210 2.138588 3.102064 1.083575 0.000000 16 H 4.290833 2.132878 2.493327 1.079747 1.806853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725666 3.4027733 2.2305105 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6188606599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.891729275302E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013940559 -0.000335467 -0.005294739 2 1 -0.000766891 0.000035823 -0.000322171 3 1 -0.000681342 0.000027271 -0.000202683 4 6 -0.013938865 0.000291438 -0.005294095 5 1 -0.000681780 -0.000029475 -0.000202995 6 1 -0.000765979 -0.000038307 -0.000321911 7 6 0.011911743 -0.004413269 0.004978311 8 1 0.000324524 -0.000425910 0.000009602 9 1 0.001750055 -0.000437467 0.000754133 10 6 0.001338828 -0.000612305 0.000216069 11 1 0.000066381 0.000136164 -0.000140409 12 6 0.001340595 0.000616684 0.000218341 13 1 0.000067391 -0.000135917 -0.000139933 14 6 0.011903566 0.004450903 0.004978926 15 1 0.000323185 0.000426828 0.000009483 16 1 0.001749147 0.000443006 0.000754069 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940559 RMS 0.004164530 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442195 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35106 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662024 0.663403 -0.318986 2 1 0 -2.038498 1.257186 0.502792 3 1 0 -1.341620 1.254557 -1.167030 4 6 0 -1.659853 -0.668201 -0.319441 5 1 0 -1.337442 -1.257729 -1.167854 6 1 0 -2.034435 -1.263773 0.501907 7 6 0 0.518472 -1.471215 0.576963 8 1 0 0.013009 -1.063317 1.443922 9 1 0 0.427231 -2.543975 0.495783 10 6 0 1.241120 -0.729530 -0.273810 11 1 0 1.808452 -1.196744 -1.081657 12 6 0 1.238829 0.733123 -0.273941 13 1 0 1.804532 1.201961 -1.081990 14 6 0 0.514043 1.472698 0.576849 15 1 0 0.010041 1.063369 1.443985 16 1 0 0.419451 2.545156 0.495514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081494 0.000000 3 H 1.082267 1.809407 0.000000 4 C 1.331606 2.127570 2.125248 0.000000 5 H 2.125248 3.099571 2.512290 1.082265 0.000000 6 H 2.127572 2.520963 3.099570 1.081495 1.809403 7 C 3.180233 3.740022 3.732464 2.488669 2.556243 8 H 2.982472 3.237150 3.744947 2.462526 2.946674 9 H 3.913580 4.530859 4.508062 2.922163 2.745211 10 C 3.220334 3.912294 3.377127 2.901980 2.779800 11 H 4.010738 4.830246 3.992383 3.590191 3.147666 12 C 2.902041 3.408640 2.779968 3.219960 3.376351 13 H 3.590158 4.157339 3.147741 4.010107 3.991172 14 C 2.488523 2.562693 2.555814 3.180033 3.731919 15 H 2.462487 2.262724 2.946344 2.982710 3.744985 16 H 2.921805 2.774965 2.744280 3.913224 4.507261 6 7 8 9 10 6 H 0.000000 7 C 2.562421 0.000000 8 H 2.262654 1.083278 0.000000 9 H 2.774662 1.079689 1.806348 0.000000 10 C 3.408286 1.340198 2.137819 2.132345 0.000000 11 H 4.156916 2.119057 3.101607 2.492212 1.092141 12 C 3.912007 2.470235 2.771441 3.462736 1.462655 13 H 4.829726 3.398816 3.836831 4.291662 2.168237 14 C 3.740138 2.943916 2.726577 4.018428 2.470237 15 H 3.237744 2.726599 2.126688 3.753140 2.771436 16 H 4.530954 4.018417 3.753099 5.089137 3.462741 11 12 13 14 15 11 H 0.000000 12 C 2.168240 0.000000 13 H 2.398709 1.092141 0.000000 14 C 3.398832 1.340198 2.119058 0.000000 15 H 3.836830 2.137815 3.101605 1.083279 0.000000 16 H 4.291691 2.132348 2.492216 1.079690 1.806352 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486472 3.3475804 2.2037603 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2809025675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.869626226295E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012600988 -0.000235190 -0.004730481 2 1 -0.000770977 0.000027484 -0.000312336 3 1 -0.000674321 0.000020046 -0.000207103 4 6 -0.012599645 0.000195538 -0.004730114 5 1 -0.000674674 -0.000022185 -0.000207378 6 1 -0.000770223 -0.000029968 -0.000312146 7 6 0.010655689 -0.003761738 0.004393447 8 1 0.000351350 -0.000404513 0.000052159 9 1 0.001616762 -0.000365180 0.000672476 10 6 0.001349372 -0.000444264 0.000242376 11 1 0.000075477 0.000119483 -0.000112047 12 6 0.001351049 0.000448558 0.000244396 13 1 0.000076346 -0.000119215 -0.000111631 14 6 0.010648619 0.003795293 0.004393890 15 1 0.000350103 0.000405550 0.000052083 16 1 0.001616062 0.000370302 0.000672409 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600988 RMS 0.003736282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326873 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61237 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680173 0.663013 -0.325747 2 1 0 -2.052086 1.257653 0.497326 3 1 0 -1.353394 1.254955 -1.170688 4 6 0 -1.678001 -0.667868 -0.326202 5 1 0 -1.349222 -1.258165 -1.171516 6 1 0 -2.048011 -1.264284 0.496444 7 6 0 0.533731 -1.476441 0.583219 8 1 0 0.019209 -1.070158 1.445236 9 1 0 0.454879 -2.550525 0.507084 10 6 0 1.243180 -0.730112 -0.273438 11 1 0 1.809884 -1.194760 -1.083576 12 6 0 1.240892 0.733711 -0.273567 13 1 0 1.805979 1.199982 -1.083901 14 6 0 0.529292 1.477972 0.583106 15 1 0 0.016221 1.070229 1.445298 16 1 0 0.447086 2.551794 0.506813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.082176 1.808437 0.000000 4 C 1.330882 2.127385 2.125035 0.000000 5 H 2.125036 3.099740 2.513124 1.082175 0.000000 6 H 2.127387 2.521940 3.099740 1.081372 1.808434 7 C 3.210117 3.764186 3.754725 2.524400 2.583070 8 H 3.004690 3.256916 3.759422 2.486032 2.958943 9 H 3.947009 4.559296 4.535025 2.964446 2.782566 10 C 3.238753 3.924801 3.389357 2.922320 2.793910 11 H 4.025683 4.840288 4.001877 3.607848 3.160965 12 C 2.922386 3.422352 2.794072 3.238384 3.388594 13 H 3.607823 4.169924 3.161043 4.025057 4.000681 14 C 2.524264 2.592183 2.582642 3.209924 3.754192 15 H 2.485997 2.282908 2.958606 3.004926 3.759464 16 H 2.964099 2.814383 2.781642 3.946661 4.534236 6 7 8 9 10 6 H 0.000000 7 C 2.591898 0.000000 8 H 2.282825 1.082992 0.000000 9 H 2.814069 1.079662 1.805941 0.000000 10 C 3.421987 1.339473 2.137189 2.131792 0.000000 11 H 4.169490 2.118045 3.101117 2.490850 1.092416 12 C 3.924511 2.473647 2.775020 3.466041 1.463825 13 H 4.839766 3.400168 3.839612 4.292203 2.167684 14 C 3.764302 2.954417 2.737960 4.029901 2.473649 15 H 3.257503 2.737979 2.140390 3.765969 2.775016 16 H 4.559393 4.029891 3.765933 5.102325 3.466044 11 12 13 14 15 11 H 0.000000 12 C 2.167687 0.000000 13 H 2.394745 1.092416 0.000000 14 C 3.400182 1.339473 2.118046 0.000000 15 H 3.839610 2.137186 3.101116 1.082993 0.000000 16 H 4.292228 2.131794 2.490855 1.079663 1.805944 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261192 3.2927150 2.1772150 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9429990877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.849759996958E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011323658 -0.000165384 -0.004195244 2 1 -0.000753574 0.000020446 -0.000295322 3 1 -0.000647920 0.000014376 -0.000202378 4 6 -0.011322627 0.000129867 -0.004195092 5 1 -0.000648203 -0.000016405 -0.000202622 6 1 -0.000752966 -0.000022866 -0.000295191 7 6 0.009466895 -0.003161262 0.003845754 8 1 0.000363657 -0.000371272 0.000081822 9 1 0.001460388 -0.000296327 0.000587920 10 6 0.001357784 -0.000321838 0.000266992 11 1 0.000078430 0.000103715 -0.000090718 12 6 0.001359321 0.000326051 0.000268726 13 1 0.000079175 -0.000103448 -0.000090363 14 6 0.009460887 0.003191027 0.003846100 15 1 0.000362533 0.000372378 0.000081745 16 1 0.001459878 0.000300941 0.000587870 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323658 RMS 0.003330959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320834 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87368 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698411 0.662693 -0.332446 2 1 0 -2.066812 1.258028 0.491564 3 1 0 -1.365943 1.255283 -1.174611 4 6 0 -1.696237 -0.667606 -0.332901 5 1 0 -1.361776 -1.258531 -1.175444 6 1 0 -2.062726 -1.264706 0.490685 7 6 0 0.548871 -1.481325 0.589348 8 1 0 0.026342 -1.077100 1.447162 9 1 0 0.482586 -2.556586 0.518064 10 6 0 1.245509 -0.730574 -0.272991 11 1 0 1.811503 -1.192840 -1.085348 12 6 0 1.243224 0.734181 -0.273117 13 1 0 1.807611 1.198068 -1.085668 14 6 0 0.544423 1.482904 0.589234 15 1 0 0.023332 1.077193 1.447223 16 1 0 0.474782 2.557943 0.517792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081265 0.000000 3 H 1.082099 1.807585 0.000000 4 C 1.330301 2.127236 2.124870 0.000000 5 H 2.124870 3.099848 2.513818 1.082098 0.000000 6 H 2.127238 2.522737 3.099848 1.081266 1.807582 7 C 3.239876 3.788854 3.777179 2.559920 2.610498 8 H 3.027980 3.278305 3.775204 2.510695 2.972853 9 H 3.980436 4.588181 4.562077 3.006602 2.820387 10 C 3.257514 3.938344 3.402386 2.943030 2.809109 11 H 4.040960 4.851260 4.012161 3.625781 3.175237 12 C 2.943101 3.437366 2.809269 3.257148 3.401635 13 H 3.625763 4.183588 3.175316 4.040340 4.010979 14 C 2.559794 2.622719 2.610069 3.239689 3.776659 15 H 2.510664 2.305361 2.972510 3.028215 3.775250 16 H 3.006267 2.854849 2.819471 3.980096 4.561301 6 7 8 9 10 6 H 0.000000 7 C 2.622422 0.000000 8 H 2.305266 1.082719 0.000000 9 H 2.854525 1.079658 1.805619 0.000000 10 C 3.436993 1.338865 2.136674 2.131229 0.000000 11 H 4.183144 2.117089 3.100614 2.489328 1.092686 12 C 3.938051 2.476779 2.778651 3.468960 1.464757 13 H 4.850737 3.401359 3.842465 4.292444 2.167040 14 C 3.788971 2.964232 2.749194 4.040590 2.476780 15 H 3.278886 2.749210 2.154295 3.778703 2.778646 16 H 4.588281 4.040580 3.778672 5.114534 3.468963 11 12 13 14 15 11 H 0.000000 12 C 2.167042 0.000000 13 H 2.390911 1.092686 0.000000 14 C 3.401371 1.338865 2.117090 0.000000 15 H 3.842463 2.136671 3.100612 1.082720 0.000000 16 H 4.292465 2.131232 2.489332 1.079659 1.805621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050380 3.2381791 2.1508787 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6060593039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.832037325685E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010123519 -0.000116278 -0.003695135 2 1 -0.000721492 0.000014688 -0.000274079 3 1 -0.000609132 0.000010035 -0.000191431 4 6 -0.010122749 0.000084614 -0.003695153 5 1 -0.000609360 -0.000011924 -0.000191645 6 1 -0.000721013 -0.000016998 -0.000273995 7 6 0.008354676 -0.002615336 0.003341122 8 1 0.000365994 -0.000330274 0.000102008 9 1 0.001292243 -0.000233860 0.000504809 10 6 0.001365606 -0.000233213 0.000286575 11 1 0.000077267 0.000088775 -0.000074750 12 6 0.001366965 0.000237392 0.000288041 13 1 0.000077898 -0.000088520 -0.000074448 14 6 0.008349713 0.002641559 0.003341371 15 1 0.000364999 0.000331405 0.000101936 16 1 0.001291901 0.000237936 0.000504776 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123519 RMS 0.002952649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372711 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13499 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716774 0.662429 -0.339084 2 1 0 -2.082590 1.258319 0.485556 3 1 0 -1.379147 1.255552 -1.178733 4 6 0 -1.714599 -0.667399 -0.339539 5 1 0 -1.374985 -1.258841 -1.179570 6 1 0 -2.078495 -1.265048 0.484679 7 6 0 0.563896 -1.485844 0.595348 8 1 0 0.034399 -1.083975 1.449668 9 1 0 0.509992 -2.562102 0.528622 10 6 0 1.248157 -0.730942 -0.272461 11 1 0 1.813272 -1.191001 -1.087030 12 6 0 1.245874 0.734557 -0.272584 13 1 0 1.809393 1.196234 -1.087343 14 6 0 0.559440 1.487470 0.595236 15 1 0 0.031369 1.084092 1.449727 16 1 0 0.502180 2.563545 0.528349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081174 0.000000 3 H 1.082034 1.806847 0.000000 4 C 1.329830 2.127108 2.124739 0.000000 5 H 2.124739 3.099911 2.514397 1.082032 0.000000 6 H 2.127109 2.523370 3.099911 1.081175 1.806845 7 C 3.269510 3.813971 3.799741 2.595266 2.638395 8 H 3.052239 3.301135 3.792095 2.536492 2.988283 9 H 4.013602 4.617245 4.588942 3.048345 2.858242 10 C 3.276696 3.952926 3.416170 2.964197 2.825314 11 H 4.056581 4.863120 4.023130 3.644006 3.190321 12 C 2.964272 3.453662 2.825470 3.276334 3.415430 13 H 3.643994 4.198262 3.190402 4.055966 4.021961 14 C 2.595148 2.654216 2.637967 3.269330 3.799231 15 H 2.536464 2.329979 2.987935 3.052474 3.792146 16 H 3.048022 2.895942 2.857335 4.013270 4.588177 6 7 8 9 10 6 H 0.000000 7 C 2.653908 0.000000 8 H 2.329874 1.082463 0.000000 9 H 2.895608 1.079671 1.805374 0.000000 10 C 3.453280 1.338351 2.136250 2.130673 0.000000 11 H 4.197809 2.116192 3.100109 2.487727 1.092947 12 C 3.952631 2.479633 2.782243 3.471514 1.465500 13 H 4.862595 3.402390 3.845306 4.292421 2.166339 14 C 3.814089 2.973317 2.760081 4.050421 2.479633 15 H 3.301712 2.760094 2.168069 3.791074 2.782239 16 H 4.617349 4.050413 3.791048 5.125653 3.471516 11 12 13 14 15 11 H 0.000000 12 C 2.166341 0.000000 13 H 2.387238 1.092946 0.000000 14 C 3.402399 1.338350 2.116193 0.000000 15 H 3.845304 2.136248 3.100108 1.082464 0.000000 16 H 4.292439 2.130675 2.487732 1.079671 1.805375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854578 3.1839570 2.1247502 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2707255264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000335 0.000001 0.000045 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.816335579871E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009007561 -0.000081493 -0.003232954 2 1 -0.000679722 0.000010127 -0.000250666 3 1 -0.000563047 0.000006780 -0.000176491 4 6 -0.009006998 0.000053385 -0.003233100 5 1 -0.000563231 -0.000008513 -0.000176678 6 1 -0.000679353 -0.000012300 -0.000250619 7 6 0.007323433 -0.002124193 0.002881738 8 1 0.000361086 -0.000284865 0.000115031 9 1 0.001121510 -0.000179461 0.000426223 10 6 0.001371938 -0.000169203 0.000299138 11 1 0.000073649 0.000074629 -0.000062656 12 6 0.001373114 0.000173367 0.000300352 13 1 0.000074179 -0.000074393 -0.000062403 14 6 0.007319462 0.002147150 0.002881913 15 1 0.000360232 0.000285993 0.000114963 16 1 0.001121307 0.000182990 0.000426207 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007561 RMS 0.002603250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441160 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39630 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735296 0.662207 -0.345659 2 1 0 -2.099357 1.258535 0.479340 3 1 0 -1.392914 1.255774 -1.182994 4 6 0 -1.733120 -0.667235 -0.346115 5 1 0 -1.388756 -1.259105 -1.183836 6 1 0 -2.095253 -1.265318 0.478464 7 6 0 0.578800 -1.489969 0.601220 8 1 0 0.043389 -1.090614 1.452729 9 1 0 0.536766 -2.567031 0.538678 10 6 0 1.251179 -0.731234 -0.271843 11 1 0 1.815171 -1.189263 -1.088663 12 6 0 1.248899 0.734858 -0.271964 13 1 0 1.811305 1.194502 -1.088970 14 6 0 0.574336 1.491642 0.601108 15 1 0 0.040339 1.090759 1.452787 16 1 0 0.528947 2.568559 0.538405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081097 0.000000 3 H 1.081978 1.806219 0.000000 4 C 1.329444 2.126992 2.124634 0.000000 5 H 2.124634 3.099939 2.514882 1.081977 0.000000 6 H 2.126993 2.523856 3.099940 1.081098 1.806217 7 C 3.299013 3.839486 3.822327 2.630458 2.666646 8 H 3.077386 3.325259 3.809926 2.563411 3.005146 9 H 4.046270 4.646248 4.615372 3.089412 2.895748 10 C 3.296386 3.968570 3.430688 2.985909 2.842470 11 H 4.072569 4.875847 4.034714 3.662549 3.206101 12 C 2.985988 3.471241 2.842622 3.296028 3.429959 13 H 3.662544 4.213903 3.206184 4.071959 4.033557 14 C 2.630348 2.686597 2.666220 3.298838 3.821827 15 H 2.563385 2.356702 3.004794 3.077620 3.809981 16 H 3.089100 2.937283 2.894852 4.045946 4.614619 6 7 8 9 10 6 H 0.000000 7 C 2.686280 0.000000 8 H 2.356588 1.082228 0.000000 9 H 2.936939 1.079695 1.805193 0.000000 10 C 3.470852 1.337913 2.135898 2.130137 0.000000 11 H 4.213442 2.115359 3.099616 2.486122 1.093194 12 C 3.968274 2.482204 2.785707 3.473722 1.466093 13 H 4.875322 3.403263 3.848053 4.292181 2.165617 14 C 3.839606 2.981614 2.770416 4.059327 2.482204 15 H 3.325832 2.770427 2.181375 3.802824 2.785703 16 H 4.646356 4.059320 3.802801 5.135596 3.473723 11 12 13 14 15 11 H 0.000000 12 C 2.165618 0.000000 13 H 2.383768 1.093194 0.000000 14 C 3.403270 1.337913 2.115360 0.000000 15 H 3.848052 2.135896 3.099615 1.082228 0.000000 16 H 4.292196 2.130138 2.486126 1.079696 1.805194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674395 3.1300311 2.0988296 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9375178577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.802513293879E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.35D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007978133 -0.000056771 -0.002809594 2 1 -0.000631928 0.000006632 -0.000226496 3 1 -0.000513320 0.000004378 -0.000159243 4 6 -0.007977731 0.000031925 -0.002809832 5 1 -0.000513465 -0.000005947 -0.000159406 6 1 -0.000631649 -0.000008650 -0.000226478 7 6 0.006375033 -0.001687124 0.002467792 8 1 0.000350442 -0.000237820 0.000122296 9 1 0.000955511 -0.000133768 0.000354353 10 6 0.001374407 -0.000122919 0.000303627 11 1 0.000068927 0.000061328 -0.000053169 12 6 0.001375412 0.000127073 0.000304616 13 1 0.000069365 -0.000061114 -0.000052960 14 6 0.006371982 0.001707090 0.002467913 15 1 0.000349732 0.000238922 0.000122232 16 1 0.000955415 0.000136766 0.000354351 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978133 RMS 0.002283424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496547 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65760 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.754005 0.662019 -0.352167 2 1 0 -2.117063 1.258684 0.472948 3 1 0 -1.407165 1.255957 -1.187341 4 6 0 -1.751829 -0.667105 -0.352623 5 1 0 -1.403011 -1.259332 -1.188187 6 1 0 -2.112952 -1.265523 0.472072 7 6 0 0.593568 -1.493666 0.606960 8 1 0 0.053315 -1.096849 1.456323 9 1 0 0.562608 -2.571346 0.548176 10 6 0 1.254632 -0.731464 -0.271138 11 1 0 1.817201 -1.187653 -1.090275 12 6 0 1.252354 0.735098 -0.271257 13 1 0 1.813346 1.192899 -1.090576 14 6 0 0.589098 1.495385 0.606848 15 1 0 0.050245 1.097026 1.456379 16 1 0 0.554784 2.572955 0.547903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081034 0.000000 3 H 1.081930 1.805691 0.000000 4 C 1.329127 2.126882 2.124550 0.000000 5 H 2.124551 3.099942 2.515292 1.081930 0.000000 6 H 2.126884 2.524211 3.099943 1.081035 1.805690 7 C 3.328364 3.865347 3.844851 2.665500 2.695143 8 H 3.103330 3.350537 3.828531 2.591430 3.023362 9 H 4.078231 4.674979 4.641150 3.129567 2.932575 10 C 3.316664 3.985308 3.445930 3.008253 2.860540 11 H 4.088961 4.889444 4.046874 3.681450 3.222497 12 C 3.008335 3.490122 2.860690 3.316310 3.445210 13 H 3.681450 4.230490 3.222582 4.088357 4.045728 14 C 2.665397 2.719791 2.694718 3.328196 3.844361 15 H 2.591407 2.385475 3.023005 3.103565 3.828590 16 H 3.129267 2.978539 2.931689 4.077916 4.640409 6 7 8 9 10 6 H 0.000000 7 C 2.719466 0.000000 8 H 2.385353 1.082014 0.000000 9 H 2.978185 1.079726 1.805063 0.000000 10 C 3.489728 1.337540 2.135601 2.129633 0.000000 11 H 4.230023 2.114599 3.099145 2.484579 1.093425 12 C 3.985010 2.484483 2.788953 3.475600 1.466564 13 H 4.888918 3.403986 3.850630 4.291782 2.164905 14 C 3.865469 2.989055 2.779991 4.067241 2.484483 15 H 3.351107 2.779999 2.193877 3.813699 2.788949 16 H 4.675092 4.067235 3.813681 5.144307 3.475601 11 12 13 14 15 11 H 0.000000 12 C 2.164906 0.000000 13 H 2.380555 1.093425 0.000000 14 C 3.403992 1.337540 2.114600 0.000000 15 H 3.850628 2.135599 3.099145 1.082014 0.000000 16 H 4.291794 2.129635 2.484582 1.079726 1.805064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510516 3.0763930 2.0731219 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6069321429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.790417632568E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007034904 -0.000039206 -0.002424877 2 1 -0.000580860 0.000004039 -0.000202549 3 1 -0.000462558 0.000002623 -0.000140952 4 6 -0.007034623 0.000017332 -0.002425175 5 1 -0.000462672 -0.000004031 -0.000141094 6 1 -0.000580654 -0.000005893 -0.000202552 7 6 0.005510039 -0.001303456 0.002098318 8 1 0.000334882 -0.000191489 0.000124610 9 1 0.000799912 -0.000096647 0.000290656 10 6 0.001369931 -0.000089296 0.000299777 11 1 0.000064166 0.000048998 -0.000045258 12 6 0.001370786 0.000093429 0.000300569 13 1 0.000064523 -0.000048805 -0.000045088 14 6 0.005507820 0.001320704 0.002098400 15 1 0.000334317 0.000192547 0.000124551 16 1 0.000799895 0.000099149 0.000290664 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034904 RMS 0.001993093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520936 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91891 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772922 0.661859 -0.358598 2 1 0 -2.135662 1.258776 0.466408 3 1 0 -1.421834 1.256109 -1.191719 4 6 0 -1.770746 -0.667003 -0.359055 5 1 0 -1.417684 -1.259528 -1.192570 6 1 0 -2.131545 -1.265675 0.465532 7 6 0 0.608176 -1.496899 0.612561 8 1 0 0.064155 -1.102517 1.460410 9 1 0 0.587265 -2.575030 0.557090 10 6 0 1.258572 -0.731645 -0.270350 11 1 0 1.819383 -1.186201 -1.091876 12 6 0 1.256296 0.735291 -0.270467 13 1 0 1.815539 1.191453 -1.092172 14 6 0 0.603701 1.498664 0.612449 15 1 0 0.061068 1.102728 1.460465 16 1 0 0.579439 2.576716 0.556817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080984 0.000000 3 H 1.081890 1.805255 0.000000 4 C 1.328864 2.126777 2.124483 0.000000 5 H 2.124484 3.099929 2.515641 1.081890 0.000000 6 H 2.126778 2.524454 3.099930 1.080985 1.805253 7 C 3.357531 3.891497 3.867224 2.700377 2.723775 8 H 3.129962 3.376823 3.847736 2.620493 3.042828 9 H 4.109309 4.703257 4.666095 3.168612 2.968447 10 C 3.337604 4.003175 3.461888 3.031306 2.879496 11 H 4.105810 4.903931 4.059598 3.700758 3.239462 12 C 3.031390 3.510328 2.879643 3.337254 3.461177 13 H 3.700764 4.248022 3.239548 4.105211 4.058462 14 C 2.700280 2.753721 2.723352 3.357369 3.866744 15 H 2.620473 2.416221 3.042467 3.130199 3.847799 16 H 3.168323 3.019423 2.967571 4.109003 4.665365 6 7 8 9 10 6 H 0.000000 7 C 2.753390 0.000000 8 H 2.416092 1.081825 0.000000 9 H 3.019060 1.079760 1.804973 0.000000 10 C 3.509929 1.337221 2.135347 2.129173 0.000000 11 H 4.247548 2.113921 3.098709 2.483153 1.093634 12 C 4.002877 2.486457 2.791895 3.477165 1.466938 13 H 4.903406 3.404567 3.852963 4.291284 2.164234 14 C 3.891622 2.995566 2.788600 4.074103 2.486457 15 H 3.377392 2.788607 2.205247 3.823463 2.791891 16 H 4.703375 4.074098 3.823448 5.151752 3.477166 11 12 13 14 15 11 H 0.000000 12 C 2.164235 0.000000 13 H 2.377658 1.093634 0.000000 14 C 3.404572 1.337221 2.113921 0.000000 15 H 3.852961 2.135346 3.098708 1.081825 0.000000 16 H 4.291294 2.129174 2.483156 1.079760 1.804973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363662 3.0230536 2.0476390 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2794945976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.779890139439E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006176032 -0.000026755 -0.002078010 2 1 -0.000528642 0.000002175 -0.000179512 3 1 -0.000412599 0.000001346 -0.000122547 4 6 -0.006175840 0.000007578 -0.002078346 5 1 -0.000412688 -0.000002596 -0.000122671 6 1 -0.000528494 -0.000003862 -0.000179530 7 6 0.004728234 -0.000972795 0.001771552 8 1 0.000314968 -0.000147878 0.000122489 9 1 0.000658826 -0.000067404 0.000235900 10 6 0.001355409 -0.000064692 0.000288131 11 1 0.000060147 0.000037824 -0.000038152 12 6 0.001356128 0.000068779 0.000288751 13 1 0.000060430 -0.000037648 -0.000038017 14 6 0.004726751 0.000987592 0.001771611 15 1 0.000314540 0.000148876 0.000122440 16 1 0.000658861 0.000069460 0.000235912 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176032 RMS 0.001731685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508236 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18020 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792059 0.661720 -0.364938 2 1 0 -2.155113 1.258819 0.459748 3 1 0 -1.436856 1.256237 -1.196078 4 6 0 -1.789882 -0.666924 -0.365396 5 1 0 -1.432709 -1.259701 -1.196934 6 1 0 -2.150991 -1.265780 0.458871 7 6 0 0.622594 -1.499634 0.618015 8 1 0 0.075850 -1.107468 1.464930 9 1 0 0.610543 -2.578078 0.565425 10 6 0 1.263050 -0.731786 -0.269485 11 1 0 1.821768 -1.184937 -1.093455 12 6 0 1.260777 0.735445 -0.269600 13 1 0 1.817934 1.190195 -1.093746 14 6 0 0.618114 1.501443 0.617903 15 1 0 0.072750 1.107716 1.464983 16 1 0 0.602716 2.579838 0.565152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080945 0.000000 3 H 1.081856 1.804898 0.000000 4 C 1.328645 2.126674 2.124430 0.000000 5 H 2.124431 3.099904 2.515941 1.081856 0.000000 6 H 2.126675 2.524603 3.099905 1.080946 1.804897 7 C 3.386472 3.917877 3.889355 2.735058 2.752430 8 H 3.157139 3.403953 3.867343 2.650496 3.063404 9 H 4.139367 4.730941 4.690065 3.206397 3.003149 10 C 3.359265 4.022204 3.478549 3.055127 2.899305 11 H 4.123182 4.919346 4.072897 3.720541 3.256980 12 C 3.055214 3.531879 2.899450 3.358919 3.477847 13 H 3.720551 4.266515 3.257068 4.122587 4.071771 14 C 2.734968 2.788309 2.752010 3.386316 3.888885 15 H 2.650478 2.448816 3.063040 3.157377 3.867411 16 H 3.206118 3.059709 3.002284 4.139071 4.689345 6 7 8 9 10 6 H 0.000000 7 C 2.787971 0.000000 8 H 2.448681 1.081660 0.000000 9 H 3.059338 1.079793 1.804910 0.000000 10 C 3.531477 1.336948 2.135129 2.128764 0.000000 11 H 4.266036 2.113335 3.098317 2.481893 1.093818 12 C 4.021906 2.488115 2.794454 3.478434 1.467233 13 H 4.918821 3.405017 3.854988 4.290748 2.163634 14 C 3.918004 3.001080 2.796055 4.079866 2.488114 15 H 3.404521 2.796060 2.215186 3.831906 2.794451 16 H 4.731064 4.079862 3.831894 5.157922 3.478435 11 12 13 14 15 11 H 0.000000 12 C 2.163635 0.000000 13 H 2.375135 1.093818 0.000000 14 C 3.405021 1.336948 2.113335 0.000000 15 H 3.854987 2.135128 3.098316 1.081660 0.000000 16 H 4.290756 2.128764 2.481895 1.079793 1.804910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234485 2.9700483 2.0223987 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9557735801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000116 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.770771574561E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005398810 -0.000017950 -0.001767808 2 1 -0.000476945 0.000000871 -0.000157880 3 1 -0.000364698 0.000000411 -0.000104696 4 6 -0.005398683 0.000001204 -0.001768161 5 1 -0.000364766 -0.000001512 -0.000104803 6 1 -0.000476841 -0.000002391 -0.000157909 7 6 0.004028677 -0.000694780 0.001485056 8 1 0.000291288 -0.000108646 0.000116429 9 1 0.000534863 -0.000045009 0.000190166 10 6 0.001328355 -0.000046540 0.000270046 11 1 0.000057325 0.000028000 -0.000031368 12 6 0.001328959 0.000050545 0.000270528 13 1 0.000057546 -0.000027836 -0.000031264 14 6 0.004027810 0.000707389 0.001485096 15 1 0.000290985 0.000109572 0.000116387 16 1 0.000534934 0.000046673 0.000190183 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398810 RMS 0.001498234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463681 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44150 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811417 0.661598 -0.371168 2 1 0 -2.175376 1.258822 0.452991 3 1 0 -1.452165 1.256344 -1.200365 4 6 0 -1.809240 -0.666862 -0.371627 5 1 0 -1.448020 -1.259854 -1.201225 6 1 0 -2.171250 -1.265848 0.452113 7 6 0 0.636785 -1.501846 0.623306 8 1 0 0.088293 -1.111581 1.469790 9 1 0 0.632322 -2.580499 0.573213 10 6 0 1.268106 -0.731894 -0.268554 11 1 0 1.824438 -1.183883 -1.094980 12 6 0 1.265835 0.735568 -0.268667 13 1 0 1.820612 1.189149 -1.095266 14 6 0 0.632303 1.503700 0.623195 15 1 0 0.085181 1.111869 1.469841 16 1 0 0.624496 2.582327 0.572941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081828 1.804613 0.000000 4 C 1.328462 2.126573 2.124389 0.000000 5 H 2.124389 3.099872 2.516201 1.081828 0.000000 6 H 2.126574 2.524674 3.099873 1.080917 1.804611 7 C 3.415137 3.944432 3.911150 2.769500 2.780987 8 H 3.184680 3.431747 3.887133 2.681273 3.084893 9 H 4.168322 4.757942 4.712963 3.242831 3.036537 10 C 3.381688 4.042418 3.495888 3.079758 2.919925 11 H 4.141153 4.935740 4.086800 3.740877 3.275063 12 C 3.079847 3.554788 2.920066 3.381345 3.495194 13 H 3.740891 4.286009 3.275153 4.140562 4.085682 14 C 2.769416 2.823472 2.780569 3.414988 3.910689 15 H 2.681258 2.483082 3.084527 3.184921 3.887206 16 H 3.242563 3.099248 3.035682 4.168034 4.712254 6 7 8 9 10 6 H 0.000000 7 C 2.823130 0.000000 8 H 2.482941 1.081520 0.000000 9 H 3.098869 1.079825 1.804865 0.000000 10 C 3.554383 1.336715 2.134938 2.128411 0.000000 11 H 4.285526 2.112848 3.097979 2.480835 1.093974 12 C 4.042121 2.489447 2.796569 3.479426 1.467464 13 H 4.935215 3.405348 3.856657 4.290233 2.163128 14 C 3.944563 3.005550 2.802208 4.084505 2.489446 15 H 3.432315 2.802212 2.223452 3.838865 2.796567 16 H 4.758071 4.084502 3.838855 5.162832 3.479426 11 12 13 14 15 11 H 0.000000 12 C 2.163128 0.000000 13 H 2.373035 1.093974 0.000000 14 C 3.405351 1.336715 2.112849 0.000000 15 H 3.856656 2.134937 3.097978 1.081520 0.000000 16 H 4.290240 2.128412 2.480837 1.079825 1.804865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123429 2.9174391 1.9974208 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6363486845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.762906201537E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004699962 -0.000011717 -0.001492785 2 1 -0.000427091 -0.000000026 -0.000138006 3 1 -0.000319646 -0.000000290 -0.000087826 4 6 -0.004699875 -0.000002849 -0.001493135 5 1 -0.000319699 -0.000000672 -0.000087919 6 1 -0.000427021 -0.000001335 -0.000138041 7 6 0.003409518 -0.000468585 0.001235787 8 1 0.000264623 -0.000075054 0.000107072 9 1 0.000429148 -0.000028309 0.000152872 10 6 0.001287421 -0.000033043 0.000247602 11 1 0.000055838 0.000019693 -0.000024707 12 6 0.001287920 0.000036925 0.000247966 13 1 0.000056007 -0.000019534 -0.000024627 14 6 0.003409155 0.000479258 0.001235821 15 1 0.000264427 0.000075897 0.000107040 16 1 0.000429238 0.000029643 0.000152887 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699962 RMS 0.001291404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400614 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70279 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.830989 0.661491 -0.377266 2 1 0 -2.196418 1.258794 0.446160 3 1 0 -1.467685 1.256434 -1.204523 4 6 0 -1.828812 -0.666816 -0.377726 5 1 0 -1.463543 -1.259990 -1.205388 6 1 0 -2.192289 -1.265886 0.445280 7 6 0 0.650715 -1.503531 0.628418 8 1 0 0.101325 -1.114783 1.474871 9 1 0 0.652563 -2.582318 0.580506 10 6 0 1.273766 -0.731975 -0.267565 11 1 0 1.827495 -1.183055 -1.096399 12 6 0 1.271497 0.735667 -0.267677 13 1 0 1.823676 1.188329 -1.096681 14 6 0 0.646232 1.505429 0.628307 15 1 0 0.098206 1.115112 1.474921 16 1 0 0.644740 2.584209 0.580235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080897 0.000000 3 H 1.081805 1.804387 0.000000 4 C 1.328309 2.126475 2.124357 0.000000 5 H 2.124357 3.099837 2.516428 1.081804 0.000000 6 H 2.126476 2.524684 3.099839 1.080898 1.804386 7 C 3.443483 3.971123 3.932518 2.803653 2.809314 8 H 3.212382 3.460020 3.906868 2.712604 3.107038 9 H 4.196148 4.784233 4.734744 3.277893 3.068530 10 C 3.404892 4.063834 3.513861 3.105217 2.941288 11 H 4.159808 4.953180 4.101342 3.761857 3.293741 12 C 3.105307 3.579059 2.941428 3.404553 3.513175 13 H 3.761874 4.306563 3.293832 4.159222 4.100232 14 C 2.803575 2.859138 2.808899 3.443340 3.932065 15 H 2.712592 2.518788 3.106671 3.212626 3.906946 16 H 3.277635 3.137974 3.067685 4.195869 4.734045 6 7 8 9 10 6 H 0.000000 7 C 2.858791 0.000000 8 H 2.518641 1.081404 0.000000 9 H 3.137588 1.079852 1.804829 0.000000 10 C 3.578652 1.336517 2.134770 2.128118 0.000000 11 H 4.306076 2.112465 3.097700 2.480002 1.094099 12 C 4.063537 2.490454 2.798203 3.480161 1.467644 13 H 4.952655 3.405572 3.857940 4.289784 2.162731 14 C 3.971258 3.008963 2.806974 4.088031 2.490454 15 H 3.460589 2.806977 2.229897 3.844253 2.798201 16 H 4.784368 4.088028 3.844245 5.166533 3.480161 11 12 13 14 15 11 H 0.000000 12 C 2.162731 0.000000 13 H 2.371387 1.094099 0.000000 14 C 3.405574 1.336517 2.112466 0.000000 15 H 3.857939 2.134769 3.097700 1.081404 0.000000 16 H 4.289789 2.128119 2.480004 1.079852 1.804829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030561 2.8653111 1.9727221 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3217435571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.756145528337E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.13D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004075698 -0.000007262 -0.001251130 2 1 -0.000380092 -0.000000646 -0.000120130 3 1 -0.000277883 -0.000000844 -0.000072171 4 6 -0.004075649 -0.000005359 -0.001251473 5 1 -0.000277922 0.000000008 -0.000072251 6 1 -0.000380045 -0.000000566 -0.000120166 7 6 0.002867705 -0.000292324 0.001020221 8 1 0.000235981 -0.000047862 0.000095276 9 1 0.000341449 -0.000016216 0.000122904 10 6 0.001232708 -0.000022965 0.000223289 11 1 0.000055530 0.000012991 -0.000018203 12 6 0.001233121 0.000026681 0.000223557 13 1 0.000055653 -0.000012835 -0.000018146 14 6 0.002867724 0.000301306 0.001020251 15 1 0.000235871 0.000048614 0.000095255 16 1 0.000341547 0.000017277 0.000122917 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075698 RMS 0.001109510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334752 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96408 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850760 0.661395 -0.383207 2 1 0 -2.218220 1.258741 0.439269 3 1 0 -1.483330 1.256509 -1.208492 4 6 0 -1.848583 -0.666781 -0.383669 5 1 0 -1.479190 -1.260113 -1.209362 6 1 0 -2.214088 -1.265903 0.438387 7 6 0 0.664351 -1.504706 0.633327 8 1 0 0.114750 -1.117063 1.480029 9 1 0 0.671307 -2.583580 0.587359 10 6 0 1.280043 -0.732035 -0.266524 11 1 0 1.831063 -1.182453 -1.097644 12 6 0 1.277776 0.735746 -0.266635 13 1 0 1.827250 1.187737 -1.097924 14 6 0 0.659869 1.506647 0.633215 15 1 0 0.111625 1.117435 1.480078 16 1 0 0.663488 2.585530 0.587088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080886 0.000000 3 H 1.081786 1.804213 0.000000 4 C 1.328179 2.126381 2.124333 0.000000 5 H 2.124333 3.099802 2.516626 1.081786 0.000000 6 H 2.126382 2.524647 3.099803 1.080887 1.804212 7 C 3.471472 3.997939 3.953371 2.837470 2.837269 8 H 3.240030 3.488606 3.926302 2.744231 3.129526 9 H 4.222877 4.809857 4.755400 3.311625 3.099098 10 C 3.428877 4.086463 3.532400 3.131499 2.963306 11 H 4.179236 4.971742 4.116555 3.783579 3.313048 12 C 3.131590 3.604693 2.963444 3.428542 3.531721 13 H 3.783599 4.328260 3.313140 4.178654 4.115451 14 C 2.837398 2.895250 2.836857 3.471336 3.952926 15 H 2.744223 2.555666 3.129159 3.240278 3.926387 16 H 3.311376 3.175919 3.098263 4.222606 4.754711 6 7 8 9 10 6 H 0.000000 7 C 2.894899 0.000000 8 H 2.555515 1.081311 0.000000 9 H 3.175526 1.079875 1.804796 0.000000 10 C 3.604284 1.336349 2.134620 2.127885 0.000000 11 H 4.327770 2.112184 3.097484 2.479400 1.094194 12 C 4.086168 2.491153 2.799351 3.480666 1.467783 13 H 4.971219 3.405703 3.858834 4.289431 2.162450 14 C 3.998077 3.011356 2.810356 4.090500 2.491153 15 H 3.489178 2.810358 2.234499 3.848078 2.799349 16 H 4.809999 4.090498 3.848071 5.169116 3.480666 11 12 13 14 15 11 H 0.000000 12 C 2.162450 0.000000 13 H 2.370194 1.094194 0.000000 14 C 3.405705 1.336348 2.112185 0.000000 15 H 3.858834 2.134619 3.097484 1.081311 0.000000 16 H 4.289435 2.127885 2.479402 1.079875 1.804796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955422 2.8137659 1.9483093 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0123416651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.750351291606E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003521724 -0.000003995 -0.001040707 2 1 -0.000336659 -0.000001104 -0.000104398 3 1 -0.000239576 -0.000001321 -0.000057798 4 6 -0.003521689 -0.000006902 -0.001041029 5 1 -0.000239606 0.000000601 -0.000057867 6 1 -0.000336631 0.000000032 -0.000104437 7 6 0.002398802 -0.000162554 0.000834575 8 1 0.000206516 -0.000027265 0.000082053 9 1 0.000270416 -0.000007805 0.000098858 10 6 0.001165794 -0.000015428 0.000199548 11 1 0.000056035 0.000007884 -0.000012044 12 6 0.001166126 0.000018943 0.000199737 13 1 0.000056120 -0.000007727 -0.000012005 14 6 0.002399088 0.000170071 0.000834605 15 1 0.000206474 0.000027925 0.000082041 16 1 0.000270515 0.000008645 0.000098869 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521724 RMS 0.000950572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279641 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22538 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870713 0.661309 -0.388966 2 1 0 -2.240784 1.258670 0.432322 3 1 0 -1.498992 1.256573 -1.212201 4 6 0 -1.868536 -0.666757 -0.389430 5 1 0 -1.494855 -1.260223 -1.213075 6 1 0 -2.236649 -1.265904 0.431437 7 6 0 0.677667 -1.505420 0.638000 8 1 0 0.128344 -1.118480 1.485112 9 1 0 0.688659 -2.584353 0.593804 10 6 0 1.286936 -0.732078 -0.265427 11 1 0 1.835272 -1.182062 -1.098641 12 6 0 1.284671 0.735810 -0.265537 13 1 0 1.831465 1.187358 -1.098918 14 6 0 0.673188 1.507402 0.637889 15 1 0 0.125218 1.118896 1.485160 16 1 0 0.680846 2.586358 0.593534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080882 0.000000 3 H 1.081772 1.804083 0.000000 4 C 1.328068 2.126292 2.124314 0.000000 5 H 2.124315 3.099769 2.516799 1.081772 0.000000 6 H 2.126293 2.524578 3.099770 1.080883 1.804082 7 C 3.499088 4.024904 3.973625 2.870909 2.864690 8 H 3.267422 3.517382 3.945199 2.775877 3.151996 9 H 4.248594 4.834929 4.774954 3.344125 3.128237 10 C 3.453627 4.110321 3.551410 3.158583 2.985855 11 H 4.199522 4.991518 4.132451 3.806142 3.333009 12 C 3.158676 3.631696 2.985992 3.453296 3.550737 13 H 3.806164 4.351205 3.333102 4.198943 4.131354 14 C 2.870842 2.931783 2.864283 3.498959 3.973188 15 H 2.775874 2.593447 3.151630 3.267675 3.945290 16 H 3.343885 3.213201 3.127411 4.248332 4.774274 6 7 8 9 10 6 H 0.000000 7 C 2.931429 0.000000 8 H 2.593291 1.081239 0.000000 9 H 3.212803 1.079894 1.804762 0.000000 10 C 3.631287 1.336206 2.134486 2.127706 0.000000 11 H 4.350714 2.111998 3.097326 2.479014 1.094259 12 C 4.110028 2.491575 2.800046 3.480974 1.467890 13 H 4.990995 3.405758 3.859368 4.289186 2.162280 14 C 4.025047 3.012826 2.812454 4.092022 2.491574 15 H 3.517957 2.812457 2.237378 3.850459 2.800045 16 H 4.835077 4.092020 3.850453 5.170716 3.480974 11 12 13 14 15 11 H 0.000000 12 C 2.162280 0.000000 13 H 2.369423 1.094259 0.000000 14 C 3.405759 1.336206 2.111998 0.000000 15 H 3.859368 2.134485 3.097326 1.081239 0.000000 16 H 4.289189 2.127707 2.479016 1.079894 1.804762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896954 2.7629115 1.9241745 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7083173903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.745397431587E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003033189 -0.000001481 -0.000859041 2 1 -0.000297226 -0.000001502 -0.000090892 3 1 -0.000204724 -0.000001787 -0.000044642 4 6 -0.003033165 -0.000007898 -0.000859340 5 1 -0.000204747 0.000001173 -0.000044702 6 1 -0.000297211 0.000000557 -0.000090929 7 6 0.001997034 -0.000074005 0.000675145 8 1 0.000177386 -0.000012897 0.000068419 9 1 0.000213950 -0.000002318 0.000079319 10 6 0.001089426 -0.000009808 0.000178260 11 1 0.000056904 0.000004255 -0.000006460 12 6 0.001089685 0.000013092 0.000178381 13 1 0.000056958 -0.000004095 -0.000006437 14 6 0.001997484 0.000080267 0.000675177 15 1 0.000177393 0.000013465 0.000068416 16 1 0.000214042 0.000002983 0.000079326 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033189 RMS 0.000812418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247920 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48667 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.890830 0.661231 -0.394516 2 1 0 -2.264144 1.258587 0.425308 3 1 0 -1.514541 1.256625 -1.215567 4 6 0 -1.888652 -0.666741 -0.394983 5 1 0 -1.510405 -1.260321 -1.216446 6 1 0 -2.260008 -1.265895 0.424420 7 6 0 0.690643 -1.505749 0.642401 8 1 0 0.141877 -1.119163 1.489966 9 1 0 0.704768 -2.584725 0.599845 10 6 0 1.294433 -0.732108 -0.264264 11 1 0 1.840254 -1.181850 -1.099312 12 6 0 1.292170 0.735862 -0.264373 13 1 0 1.836450 1.187160 -1.099588 14 6 0 0.686167 1.507772 0.642291 15 1 0 0.138753 1.119622 1.490014 16 1 0 0.696961 2.586780 0.599576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080884 0.000000 3 H 1.081763 1.803990 0.000000 4 C 1.327974 2.126208 2.124301 0.000000 5 H 2.124301 3.099738 2.516949 1.081763 0.000000 6 H 2.126209 2.524486 3.099739 1.080884 1.803989 7 C 3.526329 4.052091 3.993192 2.903939 2.891393 8 H 3.294385 3.546284 3.963331 2.807270 3.174055 9 H 4.273419 4.859624 4.793435 3.375526 3.155939 10 C 3.479118 4.135438 3.570766 3.186439 3.008783 11 H 4.220743 5.012613 4.149015 3.829643 3.353624 12 C 3.186533 3.660092 3.008918 3.478791 3.570100 13 H 3.829666 4.375532 3.353717 4.220166 4.147922 14 C 2.903878 2.968755 2.890990 3.526207 3.992764 15 H 2.807273 2.631886 3.173691 3.294644 3.963430 16 H 3.375295 3.250017 3.155122 4.273166 4.792764 6 7 8 9 10 6 H 0.000000 7 C 2.968398 0.000000 8 H 2.631724 1.081184 0.000000 9 H 3.249613 1.079907 1.804725 0.000000 10 C 3.659682 1.336085 2.134366 2.127575 0.000000 11 H 4.375040 2.111891 3.097221 2.478815 1.094300 12 C 4.135147 2.491765 2.800357 3.481122 1.467972 13 H 5.012090 3.405753 3.859597 4.289043 2.162207 14 C 4.052239 3.013523 2.813466 4.092758 2.491765 15 H 3.546863 2.813468 2.238787 3.851617 2.800356 16 H 4.859779 4.092757 3.851613 5.171510 3.481122 11 12 13 14 15 11 H 0.000000 12 C 2.162207 0.000000 13 H 2.369013 1.094300 0.000000 14 C 3.405754 1.336085 2.111891 0.000000 15 H 3.859597 2.134366 3.097221 1.081184 0.000000 16 H 4.289045 2.127576 2.478816 1.079907 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): 3.9853544 2.7128533 1.9002945 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4096175942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.741170925282E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002604852 0.000000624 -0.000703413 2 1 -0.000261942 -0.000001939 -0.000079647 3 1 -0.000173209 -0.000002317 -0.000032527 4 6 -0.002604830 -0.000008673 -0.000703685 5 1 -0.000173228 0.000001797 -0.000032579 6 1 -0.000261936 0.000001108 -0.000079682 7 6 0.001655611 -0.000019708 0.000538621 8 1 0.000149587 -0.000003908 0.000055232 9 1 0.000169607 0.000000875 0.000063113 10 6 0.001007035 -0.000005603 0.000160368 11 1 0.000057724 0.000001893 -0.000001626 12 6 0.001007224 0.000008639 0.000160432 13 1 0.000057751 -0.000001730 -0.000001616 14 6 0.001656141 0.000024901 0.000538657 15 1 0.000149627 0.000004388 0.000055238 16 1 0.000169690 -0.000000347 0.000063115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604852 RMS 0.000692834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261570 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74797 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911091 0.661160 -0.399831 2 1 0 -2.288377 1.258496 0.418196 3 1 0 -1.529811 1.256667 -1.218486 4 6 0 -1.908914 -0.666732 -0.400299 5 1 0 -1.525676 -1.260408 -1.219370 6 1 0 -2.284240 -1.265881 0.417305 7 6 0 0.703262 -1.505788 0.646485 8 1 0 0.155125 -1.119289 1.494444 9 1 0 0.719799 -2.584798 0.605449 10 6 0 1.302521 -0.732128 -0.263014 11 1 0 1.846133 -1.181774 -1.099582 12 6 0 1.300259 0.735906 -0.263124 13 1 0 1.842330 1.187101 -1.099857 14 6 0 0.698791 1.507850 0.646375 15 1 0 0.152005 1.119791 1.494494 16 1 0 0.711999 2.586901 0.605180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080890 0.000000 3 H 1.081758 1.803928 0.000000 4 C 1.327893 2.126130 2.124291 0.000000 5 H 2.124291 3.099712 2.517078 1.081758 0.000000 6 H 2.126131 2.524380 3.099713 1.080891 1.803928 7 C 3.553207 4.079618 4.011968 2.936535 2.917155 8 H 3.320771 3.575314 3.980473 2.838153 3.195277 9 H 4.297489 4.884168 4.810856 3.405971 3.182159 10 C 3.505321 4.161872 3.590311 3.215033 3.031896 11 H 4.242970 5.035151 4.166189 3.854173 3.374853 12 C 3.215128 3.689933 3.032030 3.504997 3.589650 13 H 3.854196 4.401401 3.374944 4.242395 4.165099 14 C 2.936480 3.006229 2.916756 3.553092 4.011548 15 H 2.838164 2.670790 3.194918 3.321038 3.980580 16 H 3.405749 3.286621 3.181350 4.297243 4.810193 6 7 8 9 10 6 H 0.000000 7 C 3.005869 0.000000 8 H 2.670622 1.081143 0.000000 9 H 3.286213 1.079917 1.804684 0.000000 10 C 3.689523 1.335983 2.134262 2.127482 0.000000 11 H 4.400910 2.111845 3.097158 2.478757 1.094322 12 C 4.161582 2.491783 2.800380 3.481153 1.468036 13 H 5.034629 3.405707 3.859598 4.288982 2.162207 14 C 4.079771 3.013641 2.813655 4.092907 2.491783 15 H 3.575899 2.813657 2.239082 3.851852 2.800379 16 H 4.884329 4.092906 3.851849 5.171705 3.481153 11 12 13 14 15 11 H 0.000000 12 C 2.162207 0.000000 13 H 2.368878 1.094322 0.000000 14 C 3.405707 1.335983 2.111846 0.000000 15 H 3.859598 2.134262 3.097158 1.081143 0.000000 16 H 4.288984 2.127483 2.478758 1.079917 1.804684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823223 2.6636890 1.8766353 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1160218505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.737571565132E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002231193 0.000002606 -0.000570968 2 1 -0.000230740 -0.000002525 -0.000070703 3 1 -0.000144895 -0.000003001 -0.000021187 4 6 -0.002231171 -0.000009494 -0.000571214 5 1 -0.000144912 0.000002565 -0.000021231 6 1 -0.000230741 0.000001795 -0.000070736 7 6 0.001367220 0.000008451 0.000422234 8 1 0.000123862 0.000000880 0.000043090 9 1 0.000134959 0.000002356 0.000049436 10 6 0.000922188 -0.000002454 0.000145853 11 1 0.000058193 0.000000525 0.000002372 12 6 0.000922313 0.000005233 0.000145869 13 1 0.000058200 -0.000000360 0.000002371 14 6 0.001367765 -0.000004162 0.000422275 15 1 0.000123920 -0.000000481 0.000043102 16 1 0.000135032 -0.000001935 0.000049436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231193 RMS 0.000589688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394197 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00926 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931479 0.661093 -0.404879 2 1 0 -2.313606 1.258400 0.410934 3 1 0 -1.544593 1.256699 -1.220830 4 6 0 -1.929302 -0.666729 -0.405350 5 1 0 -1.540459 -1.260484 -1.221719 6 1 0 -2.309469 -1.265865 0.410038 7 6 0 0.715509 -1.505640 0.650203 8 1 0 0.167875 -1.119056 1.498411 9 1 0 0.733905 -2.584680 0.610554 10 6 0 1.311184 -0.732139 -0.261655 11 1 0 1.853027 -1.181788 -1.099380 12 6 0 1.308923 0.735943 -0.261764 13 1 0 1.849224 1.187134 -1.099657 14 6 0 0.711043 1.507741 0.650094 15 1 0 0.164763 1.119598 1.498463 16 1 0 0.726112 2.586827 0.610285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080901 0.000000 3 H 1.081759 1.803895 0.000000 4 C 1.327824 2.126060 2.124284 0.000000 5 H 2.124284 3.099692 2.517186 1.081759 0.000000 6 H 2.126061 2.524269 3.099693 1.080902 1.803895 7 C 3.579732 4.107640 4.029807 2.968668 2.941698 8 H 3.346451 3.604532 3.996377 2.868285 3.215201 9 H 4.320929 4.908813 4.827185 3.435589 3.206783 10 C 3.532206 4.189717 3.609842 3.244331 3.054954 11 H 4.266267 5.059289 4.183873 3.879817 3.396603 12 C 3.244425 3.721318 3.055086 3.531885 3.609185 13 H 3.879839 4.429009 3.396692 4.265692 4.182785 14 C 2.968620 3.044318 2.941304 3.579623 4.029394 15 H 2.868304 2.710037 3.214848 3.346726 3.996494 16 H 3.435375 3.323304 3.205983 4.320690 4.826529 6 7 8 9 10 6 H 0.000000 7 C 3.043955 0.000000 8 H 2.709860 1.081114 0.000000 9 H 3.322891 1.079925 1.804642 0.000000 10 C 3.720909 1.335896 2.134172 2.127418 0.000000 11 H 4.428520 2.111841 3.097126 2.478793 1.094332 12 C 4.189429 2.491690 2.800219 3.481109 1.468084 13 H 5.058765 3.405635 3.859456 4.288978 2.162254 14 C 4.107798 3.013385 2.813314 4.092676 2.491690 15 H 3.605125 2.813315 2.238656 3.851491 2.800219 16 H 4.908980 4.092675 3.851488 5.171512 3.481109 11 12 13 14 15 11 H 0.000000 12 C 2.162254 0.000000 13 H 2.368925 1.094332 0.000000 14 C 3.405636 1.335896 2.111841 0.000000 15 H 3.859456 2.134172 3.097127 1.081113 0.000000 16 H 4.288980 2.127418 2.478794 1.079925 1.804642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803996 2.6155076 1.8531630 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8272780749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.734510982557E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001906706 0.000004754 -0.000458861 2 1 -0.000203356 -0.000003405 -0.000064162 3 1 -0.000119661 -0.000003970 -0.000010244 4 6 -0.001906681 -0.000010634 -0.000459082 5 1 -0.000119676 0.000003607 -0.000010283 6 1 -0.000203363 0.000002765 -0.000064190 7 6 0.001124595 0.000018822 0.000323722 8 1 0.000100666 0.000002762 0.000032293 9 1 0.000107835 0.000002682 0.000037847 10 6 0.000838123 -0.000000110 0.000133979 11 1 0.000058149 -0.000000141 0.000005557 12 6 0.000838196 0.000002635 0.000133956 13 1 0.000058140 0.000000306 0.000005546 14 6 0.001125112 -0.000015293 0.000323767 15 1 0.000100733 -0.000002437 0.000032311 16 1 0.000107895 -0.000002343 0.000037844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906706 RMS 0.000501027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002829567 at pt 72 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27055 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.951971 0.661032 -0.409628 2 1 0 -2.340009 1.258303 0.403436 3 1 0 -1.558622 1.256721 -1.222431 4 6 0 -1.949794 -0.666730 -0.410101 5 1 0 -1.554489 -1.260548 -1.223325 6 1 0 -2.335871 -1.265851 0.402537 7 6 0 0.727360 -1.505400 0.653503 8 1 0 0.179925 -1.118647 1.501735 9 1 0 0.747214 -2.584464 0.615088 10 6 0 1.320413 -0.732144 -0.260162 11 1 0 1.861049 -1.181847 -1.098641 12 6 0 1.318153 0.735976 -0.260272 13 1 0 1.857243 1.187216 -1.098920 14 6 0 0.722900 1.507538 0.653394 15 1 0 0.176822 1.119229 1.501790 16 1 0 0.739427 2.586653 0.614818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081767 1.803889 0.000000 4 C 1.327764 2.125997 2.124279 0.000000 5 H 2.124279 3.099678 2.517273 1.081767 0.000000 6 H 2.125998 2.524158 3.099679 1.080917 1.803888 7 C 3.605896 4.136344 4.046499 3.000295 2.964670 8 H 3.371282 3.634036 4.010736 2.897421 3.233309 9 H 4.343833 4.933822 4.842320 3.464472 3.229606 10 C 3.559744 4.219115 3.629103 3.274296 3.077655 11 H 4.290694 5.085219 4.201914 3.906655 3.418719 12 C 3.274390 3.754395 3.077785 3.559425 3.628450 13 H 3.906674 4.458594 3.418804 4.290118 4.200826 14 C 3.000253 3.083182 2.964282 3.605794 4.046094 15 H 2.897451 2.749576 3.232964 3.371568 4.010864 16 H 3.464265 3.360376 3.228813 4.343601 4.841671 6 7 8 9 10 6 H 0.000000 7 C 3.082816 0.000000 8 H 2.749388 1.081093 0.000000 9 H 3.359960 1.079931 1.804600 0.000000 10 C 3.753988 1.335821 2.134099 2.127372 0.000000 11 H 4.458108 2.111858 3.097116 2.478877 1.094334 12 C 4.218829 2.491542 2.799974 3.481027 1.468121 13 H 5.084694 3.405554 3.859250 4.289004 2.162324 14 C 4.136508 3.012941 2.812713 4.092254 2.491542 15 H 3.634638 2.812713 2.237878 3.850835 2.799974 16 H 4.933996 4.092253 3.850833 5.171123 3.481027 11 12 13 14 15 11 H 0.000000 12 C 2.162324 0.000000 13 H 2.369065 1.094334 0.000000 14 C 3.405554 1.335821 2.111858 0.000000 15 H 3.859250 2.134099 3.097116 1.081093 0.000000 16 H 4.289006 2.127372 2.478878 1.079931 1.804599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794214 2.5683937 1.8298562 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5432861509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.731911316478E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001626110 0.000007423 -0.000364376 2 1 -0.000179361 -0.000004788 -0.000060254 3 1 -0.000097453 -0.000005419 0.000000826 4 6 -0.001626077 -0.000012434 -0.000364571 5 1 -0.000097471 0.000005119 0.000000794 6 1 -0.000179374 0.000004230 -0.000060281 7 6 0.000920976 0.000018954 0.000241109 8 1 0.000080206 0.000002937 0.000022891 9 1 0.000086442 0.000002355 0.000028131 10 6 0.000757461 0.000001572 0.000123762 11 1 0.000057545 -0.000000367 0.000008042 12 6 0.000757479 0.000000710 0.000123703 13 1 0.000057517 0.000000532 0.000008020 14 6 0.000921448 -0.000016062 0.000241160 15 1 0.000080281 -0.000002676 0.000022918 16 1 0.000086489 -0.000002083 0.000028125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626110 RMS 0.000425111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003980359 at pt 13 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53183 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972532 0.660974 -0.414036 2 1 0 -2.367823 1.258206 0.395583 3 1 0 -1.571556 1.256734 -1.223073 4 6 0 -1.970355 -0.666736 -0.414512 5 1 0 -1.567425 -1.260599 -1.223972 6 1 0 -2.363685 -1.265842 0.394679 7 6 0 0.738780 -1.505138 0.656329 8 1 0 0.191073 -1.118203 1.504287 9 1 0 0.759807 -2.584224 0.618985 10 6 0 1.330202 -0.732144 -0.258519 11 1 0 1.870308 -1.181917 -1.097302 12 6 0 1.327941 0.736005 -0.258630 13 1 0 1.866497 1.187313 -1.097586 14 6 0 0.734325 1.507312 0.656221 15 1 0 0.187983 1.118821 1.504347 16 1 0 0.752026 2.586452 0.618713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080937 0.000000 3 H 1.081782 1.803910 0.000000 4 C 1.327712 2.125944 2.124277 0.000000 5 H 2.124277 3.099674 2.517337 1.081782 0.000000 6 H 2.125945 2.524052 3.099674 1.080937 1.803909 7 C 3.631657 4.165938 4.061742 3.031341 2.985618 8 H 3.395088 3.663945 4.023143 2.925300 3.248998 9 H 4.366247 4.959460 4.856068 3.492658 3.250304 10 C 3.587899 4.250263 3.647767 3.304889 3.099614 11 H 4.316309 5.113185 4.220103 3.934756 3.440966 12 C 3.304982 3.789375 3.099742 3.587582 3.647117 13 H 3.934770 4.490440 3.441043 4.315729 4.219012 14 C 3.031306 3.123030 2.985235 3.631563 4.061344 15 H 2.925345 2.789433 3.248664 3.395388 4.023285 16 H 3.492457 3.398160 3.249518 4.366022 4.855425 6 7 8 9 10 6 H 0.000000 7 C 3.122660 0.000000 8 H 2.789232 1.081079 0.000000 9 H 3.397741 1.079937 1.804560 0.000000 10 C 3.788971 1.335757 2.134043 2.127337 0.000000 11 H 4.489960 2.111883 3.097120 2.478975 1.094334 12 C 4.249977 2.491381 2.799719 3.480934 1.468150 13 H 5.112656 3.405474 3.859039 4.289040 2.162396 14 C 4.166108 3.012453 2.812057 4.091785 2.491381 15 H 3.664559 2.812058 2.237026 3.850115 2.799719 16 H 4.959639 4.091784 3.850114 5.170682 3.480934 11 12 13 14 15 11 H 0.000000 12 C 2.162396 0.000000 13 H 2.369233 1.094334 0.000000 14 C 3.405474 1.335757 2.111883 0.000000 15 H 3.859040 2.134043 3.097120 1.081079 0.000000 16 H 4.289041 2.127338 2.478975 1.079937 1.804559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792907 2.5224366 1.8067179 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2642812086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.729703846559E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001384504 0.000011122 -0.000285000 2 1 -0.000158143 -0.000007000 -0.000059453 3 1 -0.000078361 -0.000007660 0.000012782 4 6 -0.001384461 -0.000015383 -0.000285174 5 1 -0.000078385 0.000007412 0.000012755 6 1 -0.000158165 0.000006515 -0.000059475 7 6 0.000750432 0.000014718 0.000172470 8 1 0.000062524 0.000002328 0.000014751 9 1 0.000069390 0.000001783 0.000020158 10 6 0.000682040 0.000002621 0.000114411 11 1 0.000056394 -0.000000354 0.000010011 12 6 0.000681999 -0.000000568 0.000114314 13 1 0.000056354 0.000000516 0.000009979 14 6 0.000750860 -0.000012361 0.000172534 15 1 0.000062602 -0.000002124 0.000014787 16 1 0.000069424 -0.000001564 0.000020150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384504 RMS 0.000360410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006566354 at pt 13 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79311 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.993114 0.660920 -0.418054 2 1 0 -2.397347 1.258111 0.387204 3 1 0 -1.582966 1.256737 -1.222473 4 6 0 -1.990937 -0.666745 -0.418532 5 1 0 -1.578835 -1.260636 -1.223377 6 1 0 -2.393208 -1.265840 0.386296 7 6 0 0.749715 -1.504897 0.658628 8 1 0 0.201117 -1.117808 1.505928 9 1 0 0.771719 -2.584002 0.622192 10 6 0 1.340549 -0.732139 -0.256719 11 1 0 1.880913 -1.181978 -1.095302 12 6 0 1.338287 0.736031 -0.256832 13 1 0 1.877092 1.187404 -1.095594 14 6 0 0.745267 1.507106 0.658521 15 1 0 0.198042 1.118459 1.505995 16 1 0 0.763944 2.586268 0.621919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080964 0.000000 3 H 1.081808 1.803962 0.000000 4 C 1.327667 2.125901 2.124276 0.000000 5 H 2.124276 3.099681 2.517377 1.081808 0.000000 6 H 2.125901 2.523955 3.099681 1.080964 1.803961 7 C 3.656927 4.196652 4.075115 3.061690 3.003956 8 H 3.417634 3.694394 4.033061 2.951627 3.261553 9 H 4.388158 4.985984 4.868122 3.520121 3.268414 10 C 3.616621 4.283410 3.665413 3.336054 3.120343 11 H 4.343158 5.143478 4.238155 3.964177 3.463011 12 C 3.336145 3.826528 3.120467 3.616305 3.664763 13 H 3.964182 4.524878 3.463078 4.342572 4.237058 14 C 3.061662 3.164117 3.003580 3.656841 4.074725 15 H 2.951690 2.829707 3.261234 3.417951 4.033219 16 H 3.519926 3.436983 3.267632 4.387938 4.867484 6 7 8 9 10 6 H 0.000000 7 C 3.163744 0.000000 8 H 2.829490 1.081071 0.000000 9 H 3.436563 1.079944 1.804523 0.000000 10 C 3.826127 1.335702 2.134003 2.127310 0.000000 11 H 4.524409 2.111908 3.097132 2.479066 1.094335 12 C 4.283125 2.491234 2.799500 3.480848 1.468172 13 H 5.142944 3.405402 3.858861 4.289072 2.162460 14 C 4.196828 3.012007 2.811471 4.091355 2.491234 15 H 3.695022 2.811472 2.236269 3.849472 2.799500 16 H 4.986167 4.091355 3.849471 5.170276 3.480848 11 12 13 14 15 11 H 0.000000 12 C 2.162460 0.000000 13 H 2.369385 1.094335 0.000000 14 C 3.405402 1.335702 2.111908 0.000000 15 H 3.858862 2.134003 3.097132 1.081071 0.000000 16 H 4.289073 2.127310 2.479066 1.079944 1.804522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799949 2.4777430 1.7837839 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9909779623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000340 -0.000001 -0.000034 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.727827721168E-01 A.U. after 10 cycles NFock= 9 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=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001177468 0.000016621 -0.000218467 2 1 -0.000138860 -0.000010545 -0.000062598 3 1 -0.000062709 -0.000011189 0.000026730 4 6 -0.001177407 -0.000020240 -0.000218623 5 1 -0.000062743 0.000010980 0.000026707 6 1 -0.000138894 0.000010129 -0.000062614 7 6 0.000607971 0.000009933 0.000115790 8 1 0.000047552 0.000001511 0.000007620 9 1 0.000055657 0.000001237 0.000013770 10 6 0.000612945 0.000002987 0.000105579 11 1 0.000054743 -0.000000213 0.000011706 12 6 0.000612851 -0.000001147 0.000105444 13 1 0.000054689 0.000000371 0.000011660 14 6 0.000608360 -0.000008020 0.000115868 15 1 0.000047633 -0.000001357 0.000007669 16 1 0.000055680 -0.000001059 0.000013758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177468 RMS 0.000305603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011460960 at pt 13 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05437 # 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 -2.013641 0.660869 -0.421620 2 1 0 -2.428938 1.258020 0.378068 3 1 0 -1.592313 1.256729 -1.220264 4 6 0 -2.011464 -0.666758 -0.422100 5 1 0 -1.588183 -1.260655 -1.221173 6 1 0 -2.424799 -1.265847 0.377155 7 6 0 0.760091 -1.504697 0.660338 8 1 0 0.209841 -1.117495 1.506512 9 1 0 0.782939 -2.583818 0.624674 10 6 0 1.351448 -0.732131 -0.254765 11 1 0 1.892962 -1.182021 -1.092583 12 6 0 1.349183 0.736056 -0.254881 13 1 0 1.889127 1.187482 -1.092886 14 6 0 0.755651 1.506939 0.660233 15 1 0 0.206786 1.118175 1.506591 16 1 0 0.775167 2.586119 0.624397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081000 0.000000 3 H 1.081849 1.804052 0.000000 4 C 1.327629 2.125870 2.124277 0.000000 5 H 2.124278 3.099704 2.517388 1.081849 0.000000 6 H 2.125871 2.523871 3.099705 1.081001 1.804052 7 C 3.681562 4.228734 4.086067 3.091170 3.018945 8 H 3.438624 3.725535 4.039802 2.976055 3.270114 9 H 4.409488 5.013650 4.878055 3.546765 3.283310 10 C 3.645835 4.318854 3.681505 3.367707 3.139221 11 H 4.371267 5.176430 4.255696 3.994945 3.484406 12 C 3.367794 3.866170 3.139341 3.645517 3.680855 13 H 3.994936 4.562277 3.484458 4.370671 4.254588 14 C 3.091151 3.206741 3.018577 3.681484 4.085685 15 H 2.976142 2.870568 3.269815 3.438963 4.039980 16 H 3.546574 3.477185 3.282532 4.409272 4.877420 6 7 8 9 10 6 H 0.000000 7 C 3.206364 0.000000 8 H 2.870328 1.081070 0.000000 9 H 3.476765 1.079951 1.804490 0.000000 10 C 3.865775 1.335655 2.133980 2.127289 0.000000 11 H 4.561821 2.111930 3.097152 2.479144 1.094338 12 C 4.318567 2.491110 2.799332 3.480777 1.468189 13 H 5.175886 3.405340 3.858729 4.289098 2.162512 14 C 4.228917 3.011639 2.811005 4.091002 2.491110 15 H 3.726181 2.811005 2.235672 3.848959 2.799332 16 H 5.013836 4.091002 3.848958 5.169943 3.480777 11 12 13 14 15 11 H 0.000000 12 C 2.162512 0.000000 13 H 2.369506 1.094338 0.000000 14 C 3.405340 1.335655 2.111930 0.000000 15 H 3.858729 2.133980 3.097152 1.081069 0.000000 16 H 4.289098 2.127289 2.479144 1.079951 1.804489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816032 2.4344550 1.7611268 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7246710936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000363 -0.000001 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.726228751812E-01 A.U. after 10 cycles NFock= 9 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=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001001093 0.000025089 -0.000162779 2 1 -0.000120309 -0.000016206 -0.000071059 3 1 -0.000051205 -0.000016774 0.000044284 4 6 -0.001001008 -0.000028163 -0.000162921 5 1 -0.000051256 0.000016588 0.000044270 6 1 -0.000120360 0.000015861 -0.000071071 7 6 0.000489513 0.000006567 0.000068959 8 1 0.000035178 0.000000736 0.000001181 9 1 0.000044519 0.000000850 0.000008744 10 6 0.000550664 0.000002542 0.000097401 11 1 0.000052623 0.000000024 0.000013400 12 6 0.000550503 -0.000000898 0.000097225 13 1 0.000052555 0.000000131 0.000013334 14 6 0.000489879 -0.000005018 0.000069058 15 1 0.000035265 -0.000000623 0.000001248 16 1 0.000044530 -0.000000708 0.000008728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001093 RMS 0.000259603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020496301 at pt 13 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31560 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034000 0.660821 -0.424661 2 1 0 -2.462985 1.257934 0.367865 3 1 0 -1.598957 1.256709 -1.215981 4 6 0 -2.031823 -0.666772 -0.425144 5 1 0 -1.594827 -1.260654 -1.216896 6 1 0 -2.458846 -1.265866 0.366948 7 6 0 0.769813 -1.504538 0.661397 8 1 0 0.217024 -1.117262 1.505887 9 1 0 0.793414 -2.583672 0.626397 10 6 0 1.362877 -0.732120 -0.252669 11 1 0 1.906533 -1.182045 -1.089088 12 6 0 1.360608 0.736080 -0.252789 13 1 0 1.902676 1.187545 -1.089408 14 6 0 0.765381 1.506810 0.661294 15 1 0 0.213996 1.117967 1.505982 16 1 0 0.785643 2.586006 0.626117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081050 0.000000 3 H 1.081911 1.804194 0.000000 4 C 1.327596 2.125855 2.124283 0.000000 5 H 2.124283 3.099750 2.517367 1.081911 0.000000 6 H 2.125855 2.523803 3.099751 1.081051 1.804194 7 C 3.705357 4.262440 4.093911 3.119549 3.029684 8 H 3.457702 3.757538 4.042535 2.998188 3.273669 9 H 4.430093 5.042708 4.885317 3.572423 3.294206 10 C 3.675410 4.356903 3.695385 3.399707 3.155486 11 H 4.400615 5.212379 4.272245 4.027030 3.504573 12 C 3.399789 3.908633 3.155601 3.675090 3.694732 13 H 4.027001 4.602998 3.504602 4.400002 4.271119 14 C 3.119540 3.251213 3.029325 3.705288 4.093536 15 H 2.998307 2.912237 3.273397 3.458069 4.042739 16 H 3.572234 3.519099 3.293429 4.429879 4.884683 6 7 8 9 10 6 H 0.000000 7 C 3.250831 0.000000 8 H 2.911965 1.081074 0.000000 9 H 3.518681 1.079960 1.804463 0.000000 10 C 3.908244 1.335616 2.133971 2.127273 0.000000 11 H 4.602564 2.111949 3.097181 2.479210 1.094344 12 C 4.356614 2.491012 2.799215 3.480723 1.468202 13 H 5.211820 3.405291 3.858642 4.289117 2.162551 14 C 4.262629 3.011351 2.810656 4.090727 2.491012 15 H 3.758210 2.810656 2.235231 3.848575 2.799215 16 H 5.042895 4.090727 3.848574 5.169684 3.480722 11 12 13 14 15 11 H 0.000000 12 C 2.162551 0.000000 13 H 2.369593 1.094344 0.000000 14 C 3.405290 1.335616 2.111949 0.000000 15 H 3.858642 2.133972 3.097181 1.081074 0.000000 16 H 4.289117 2.127273 2.479210 1.079960 1.804462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842479 2.3927701 1.7388603 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4673068922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.724858231226E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000851996 0.000038227 -0.000116210 2 1 -0.000100752 -0.000025117 -0.000086845 3 1 -0.000045133 -0.000025543 0.000067665 4 6 -0.000851867 -0.000040840 -0.000116342 5 1 -0.000045213 0.000025356 0.000067658 6 1 -0.000100833 0.000024853 -0.000086849 7 6 0.000391768 0.000005331 0.000029905 8 1 0.000025284 0.000000038 -0.000004907 9 1 0.000035470 0.000000661 0.000004823 10 6 0.000495254 0.000001135 0.000090315 11 1 0.000050050 0.000000379 0.000015386 12 6 0.000495027 0.000000326 0.000090085 13 1 0.000049975 -0.000000225 0.000015293 14 6 0.000392123 -0.000004076 0.000030031 15 1 0.000025370 0.000000038 -0.000004813 16 1 0.000035474 -0.000000544 0.000004803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851996 RMS 0.000221641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036683429 at pt 18 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57680 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054029 0.660776 -0.427097 2 1 0 -2.499848 1.257853 0.356208 3 1 0 -1.602190 1.256674 -1.209067 4 6 0 -2.051852 -0.666789 -0.427583 5 1 0 -1.598060 -1.260630 -1.209986 6 1 0 -2.495709 -1.265898 0.355285 7 6 0 0.778766 -1.504412 0.661740 8 1 0 0.222451 -1.117095 1.503909 9 1 0 0.803058 -2.583559 0.627333 10 6 0 1.374786 -0.732107 -0.250449 11 1 0 1.921650 -1.182052 -1.084773 12 6 0 1.372510 0.736102 -0.250575 13 1 0 1.917762 1.187596 -1.085118 14 6 0 0.774342 1.506713 0.661641 15 1 0 0.219457 1.117819 1.504025 16 1 0 0.795286 2.585924 0.627047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.082002 1.804404 0.000000 4 C 1.327567 2.125858 2.124293 0.000000 5 H 2.124294 3.099828 2.517307 1.082002 0.000000 6 H 2.125859 2.523754 3.099829 1.081121 1.804404 7 C 3.728047 4.297996 4.097861 3.146527 3.035142 8 H 3.474474 3.790581 4.040337 3.017597 3.271098 9 H 4.449773 5.073376 4.889271 3.596855 3.300189 10 C 3.705145 4.397813 3.706289 3.431835 3.168258 11 H 4.431092 5.251591 4.287222 4.060309 3.522812 12 C 3.431909 3.954183 3.168365 3.704820 3.705629 13 H 4.060253 4.647326 3.522810 4.430455 4.286071 14 C 3.146529 3.297809 3.034793 3.727988 4.097495 15 H 3.017758 2.954948 3.270863 3.474879 4.040574 16 H 3.596667 3.563010 3.299410 4.449560 4.888637 6 7 8 9 10 6 H 0.000000 7 C 3.297421 0.000000 8 H 2.954635 1.081087 0.000000 9 H 3.562598 1.079969 1.804441 0.000000 10 C 3.953805 1.335584 2.133978 2.127263 0.000000 11 H 4.646919 2.111968 3.097220 2.479270 1.094353 12 C 4.397520 2.490935 2.799141 3.480682 1.468211 13 H 5.251011 3.405251 3.858593 4.289134 2.162581 14 C 4.298193 3.011128 2.810403 4.090517 2.490935 15 H 3.791284 2.810403 2.234915 3.848296 2.799141 16 H 5.073562 4.090517 3.848295 5.169489 3.480682 11 12 13 14 15 11 H 0.000000 12 C 2.162581 0.000000 13 H 2.369652 1.094353 0.000000 14 C 3.405251 1.335584 2.111968 0.000000 15 H 3.858594 2.133978 3.097220 1.081086 0.000000 16 H 4.289134 2.127263 2.479270 1.079969 1.804440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880967 2.3529572 1.7171429 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2215158026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.723671844335E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000727273 0.000058197 -0.000077317 2 1 -0.000077797 -0.000038733 -0.000112422 3 1 -0.000046493 -0.000038938 0.000099518 4 6 -0.000727083 -0.000060426 -0.000077446 5 1 -0.000046615 0.000038721 0.000099523 6 1 -0.000077921 0.000038568 -0.000112414 7 6 0.000312089 0.000006310 -0.000003210 8 1 0.000017749 -0.000000647 -0.000010955 9 1 0.000028146 0.000000660 0.000001762 10 6 0.000446555 -0.000001408 0.000084836 11 1 0.000047022 0.000000895 0.000017921 12 6 0.000446256 0.000002697 0.000084544 13 1 0.000046943 -0.000000738 0.000017789 14 6 0.000312448 -0.000005284 -0.000003046 15 1 0.000017832 0.000000690 -0.000010821 16 1 0.000028143 -0.000000563 0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727273 RMS 0.000191468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064437752 at pt 18 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83796 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073518 0.660734 -0.428854 2 1 0 -2.539746 1.257778 0.342638 3 1 0 -1.601349 1.256622 -1.198905 4 6 0 -2.071341 -0.666807 -0.429342 5 1 0 -1.597220 -1.260577 -1.199829 6 1 0 -2.535606 -1.265944 0.341710 7 6 0 0.786826 -1.504314 0.661316 8 1 0 0.225949 -1.116975 1.500469 9 1 0 0.811774 -2.583473 0.627458 10 6 0 1.387074 -0.732092 -0.248132 11 1 0 1.938248 -1.182047 -1.079624 12 6 0 1.384787 0.736124 -0.248267 13 1 0 1.934317 1.187640 -1.080002 14 6 0 0.782414 1.506640 0.661221 15 1 0 0.223001 1.117712 1.500616 16 1 0 0.803998 2.585865 0.627164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081216 0.000000 3 H 1.082129 1.804700 0.000000 4 C 1.327543 2.125883 2.124311 0.000000 5 H 2.124312 3.099946 2.517203 1.082129 0.000000 6 H 2.125884 2.523725 3.099947 1.081216 1.804699 7 C 3.749329 4.335526 4.097142 3.171762 3.034295 8 H 3.488565 3.824800 4.032320 3.033869 3.261315 9 H 4.468286 5.105782 4.889284 3.619777 3.300346 10 C 3.734745 4.441678 3.713439 3.463774 3.176639 11 H 4.462467 5.294148 4.300010 4.094526 3.538383 12 C 3.463837 4.002905 3.176735 3.734411 3.712769 13 H 4.094430 4.695323 3.538337 4.461796 4.298823 14 C 3.171776 3.346666 3.033959 3.749282 4.096786 15 H 3.034087 2.998884 3.261130 3.489019 4.032601 16 H 3.619585 3.609071 3.299562 4.468070 4.888647 6 7 8 9 10 6 H 0.000000 7 C 3.346271 0.000000 8 H 2.998517 1.081107 0.000000 9 H 3.608669 1.079978 1.804426 0.000000 10 C 4.002540 1.335559 2.133998 2.127260 0.000000 11 H 4.694956 2.111990 3.097270 2.479328 1.094364 12 C 4.441378 2.490875 2.799100 3.480655 1.468218 13 H 5.293538 3.405222 3.858575 4.289150 2.162604 14 C 4.335731 3.010957 2.810222 4.090357 2.490875 15 H 3.825545 2.810222 2.234690 3.848094 2.799100 16 H 5.105964 4.090357 3.848094 5.169343 3.480655 11 12 13 14 15 11 H 0.000000 12 C 2.162604 0.000000 13 H 2.369690 1.094364 0.000000 14 C 3.405222 1.335559 2.111989 0.000000 15 H 3.858576 2.133998 3.097270 1.081107 0.000000 16 H 4.289150 2.127260 2.479328 1.079978 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933151 2.3153483 1.6961739 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9904940696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000415 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.722628918969E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624421 0.000087079 -0.000044951 2 1 -0.000048570 -0.000058446 -0.000149842 3 1 -0.000057806 -0.000058357 0.000142038 4 6 -0.000624139 -0.000088991 -0.000045084 5 1 -0.000057992 0.000058067 0.000142058 6 1 -0.000048757 0.000058408 -0.000149820 7 6 0.000248281 0.000009295 -0.000031782 8 1 0.000012420 -0.000001381 -0.000017139 9 1 0.000022272 0.000000816 -0.000000641 10 6 0.000404312 -0.000005114 0.000081313 11 1 0.000043565 0.000001597 0.000021146 12 6 0.000403927 0.000006233 0.000080931 13 1 0.000043487 -0.000001432 0.000020951 14 6 0.000248664 -0.000008431 -0.000031562 15 1 0.000012494 0.000001392 -0.000016940 16 1 0.000022262 -0.000000732 -0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624421 RMS 0.000169642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106131038 at pt 27 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09909 # 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 -2.092227 0.660695 -0.429882 2 1 0 -2.582607 1.257710 0.326687 3 1 0 -1.596012 1.256552 -1.184926 4 6 0 -2.090051 -0.666825 -0.430372 5 1 0 -1.591884 -1.260494 -1.185854 6 1 0 -2.578468 -1.266004 0.325755 7 6 0 0.793898 -1.504236 0.660104 8 1 0 0.227448 -1.116892 1.495540 9 1 0 0.819480 -2.583407 0.626776 10 6 0 1.399589 -0.732077 -0.245751 11 1 0 1.956138 -1.182032 -1.073673 12 6 0 1.397288 0.736146 -0.245898 13 1 0 1.952144 1.187677 -1.074098 14 6 0 0.789499 1.506585 0.660017 15 1 0 0.224562 1.117636 1.495730 16 1 0 0.811695 2.585824 0.626470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081339 0.000000 3 H 1.082296 1.805088 0.000000 4 C 1.327522 2.125931 2.124336 0.000000 5 H 2.124336 3.100107 2.517049 1.082296 0.000000 6 H 2.125932 2.523717 3.100107 1.081340 1.805088 7 C 3.768915 4.374962 4.091181 3.194927 3.026372 8 H 3.499708 3.860227 4.017852 3.046719 3.243526 9 H 4.485395 5.139886 4.884890 3.640909 3.293995 10 C 3.763841 4.488298 3.716224 3.495129 3.179926 11 H 4.494371 5.339808 4.310086 4.129275 3.550661 12 C 3.495176 4.054558 3.180007 3.763494 3.715539 13 H 4.129124 4.746690 3.550555 4.493651 4.308847 14 C 3.194957 3.397667 3.026052 3.768881 4.090837 15 H 3.047013 3.044089 3.243410 3.500229 4.018192 16 H 3.640709 3.657190 3.293201 4.485172 4.884247 6 7 8 9 10 6 H 0.000000 7 C 3.397263 0.000000 8 H 3.043648 1.081136 0.000000 9 H 3.656804 1.079988 1.804417 0.000000 10 C 4.054212 1.335540 2.134031 2.127264 0.000000 11 H 4.746378 2.112014 3.097332 2.479389 1.094378 12 C 4.487986 2.490829 2.799085 3.480639 1.468224 13 H 5.339156 3.405201 3.858582 4.289169 2.162621 14 C 4.375177 3.010825 2.810094 4.090237 2.490829 15 H 3.861030 2.810094 2.234529 3.847951 2.799085 16 H 5.140059 4.090237 3.847951 5.169236 3.480639 11 12 13 14 15 11 H 0.000000 12 C 2.162622 0.000000 13 H 2.369713 1.094377 0.000000 14 C 3.405201 1.335539 2.112013 0.000000 15 H 3.858583 2.134031 3.097332 1.081135 0.000000 16 H 4.289169 2.127264 2.479389 1.079988 1.804415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000215 2.2802819 1.6761678 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7775370429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000422 -0.000001 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.721692393693E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541145 0.000125551 -0.000018267 2 1 -0.000010622 -0.000084699 -0.000198907 3 1 -0.000081212 -0.000084252 0.000195124 4 6 -0.000540743 -0.000127208 -0.000018413 5 1 -0.000081482 0.000083841 0.000195163 6 1 -0.000010894 0.000084828 -0.000198866 7 6 0.000198410 0.000013794 -0.000056559 8 1 0.000009039 -0.000002172 -0.000023361 9 1 0.000017637 0.000001084 -0.000002533 10 6 0.000368220 -0.000009766 0.000079712 11 1 0.000039790 0.000002454 0.000024947 12 6 0.000367730 0.000010708 0.000079204 13 1 0.000039725 -0.000002273 0.000024662 14 6 0.000198836 -0.000013031 -0.000056255 15 1 0.000009091 0.000002150 -0.000023068 16 1 0.000017621 -0.000001007 -0.000002582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541145 RMS 0.000157497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169625262 at pt 187 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36019 # 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 -2.109954 0.660659 -0.430186 2 1 0 -2.627974 1.257649 0.307964 3 1 0 -1.586214 1.256461 -1.166744 4 6 0 -2.107778 -0.666843 -0.430678 5 1 0 -1.582086 -1.260378 -1.167677 6 1 0 -2.623836 -1.266077 0.307028 7 6 0 0.799947 -1.504176 0.658144 8 1 0 0.227041 -1.116836 1.489213 9 1 0 0.826152 -2.583358 0.625335 10 6 0 1.412147 -0.732060 -0.243342 11 1 0 1.975001 -1.182010 -1.067015 12 6 0 1.409825 0.736167 -0.243505 13 1 0 1.970923 1.187711 -1.067503 14 6 0 0.795564 1.506544 0.658066 15 1 0 0.224237 1.117581 1.489462 16 1 0 0.818353 2.585796 0.625014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081483 0.000000 3 H 1.082498 1.805555 0.000000 4 C 1.327504 2.125998 2.124364 0.000000 5 H 2.124364 3.100300 2.516843 1.082498 0.000000 6 H 2.125998 2.523729 3.100300 1.081484 1.805555 7 C 3.786621 4.415988 4.079841 3.215824 3.011169 8 H 3.507866 3.896747 3.996816 3.056117 3.217547 9 H 4.500944 5.175427 4.875989 3.660074 3.280972 10 C 3.792067 4.537120 3.714439 3.525510 3.177884 11 H 4.526349 5.387938 4.317214 4.164061 3.559374 12 C 3.525535 4.108513 3.177943 3.791702 3.713734 13 H 4.163834 4.800692 3.559185 4.525562 4.315906 14 C 3.215875 3.450381 3.010870 3.786604 4.079512 15 H 3.056514 3.090415 3.217523 3.508476 3.997234 16 H 3.659861 3.706974 3.280163 4.500710 4.875336 6 7 8 9 10 6 H 0.000000 7 C 3.449966 0.000000 8 H 3.089875 1.081171 0.000000 9 H 3.706611 1.079999 1.804413 0.000000 10 C 4.108191 1.335525 2.134074 2.127274 0.000000 11 H 4.800453 2.112040 3.097404 2.479451 1.094393 12 C 4.536792 2.490795 2.799091 3.480633 1.468229 13 H 5.387227 3.405186 3.858608 4.289191 2.162636 14 C 4.416214 3.010724 2.810009 4.090148 2.490795 15 H 3.897626 2.810008 2.234419 3.847853 2.799091 16 H 5.175587 4.090148 3.847853 5.169161 3.480633 11 12 13 14 15 11 H 0.000000 12 C 2.162636 0.000000 13 H 2.369724 1.094392 0.000000 14 C 3.405186 1.335525 2.112039 0.000000 15 H 3.858609 2.134074 3.097402 1.081170 0.000000 16 H 4.289191 2.127274 2.479451 1.079999 1.804411 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082389 2.2479871 1.6572974 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5851263559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000422 -0.000001 -0.000041 Rot= 1.000000 0.000000 0.000276 0.000000 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) = 0.720829792525E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-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 -0.000475209 0.000171295 0.000003285 2 1 0.000036495 -0.000115915 -0.000255224 3 1 -0.000116838 -0.000115058 0.000254428 4 6 -0.000474666 -0.000172752 0.000003117 5 1 -0.000117211 0.000114482 0.000254488 6 1 0.000036124 0.000116246 -0.000255162 7 6 0.000160615 0.000018967 -0.000077530 8 1 0.000007192 -0.000002954 -0.000029181 9 1 0.000014065 0.000001392 -0.000004011 10 6 0.000337923 -0.000014768 0.000079517 11 1 0.000035945 0.000003364 0.000028898 12 6 0.000337312 0.000015526 0.000078845 13 1 0.000035895 -0.000003157 0.000028480 14 6 0.000161097 -0.000018242 -0.000077116 15 1 0.000007222 0.000002894 -0.000028757 16 1 0.000014039 -0.000001321 -0.000004078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475209 RMS 0.000155808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248351817 at pt 182 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62130 # 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 -2.126608 0.660626 -0.429837 2 1 0 -2.675037 1.257597 0.286247 3 1 0 -1.572574 1.256348 -1.144288 4 6 0 -2.124432 -0.666861 -0.430332 5 1 0 -1.568448 -1.260232 -1.145224 6 1 0 -2.670901 -1.266160 0.285307 7 6 0 0.805043 -1.504131 0.655534 8 1 0 0.225007 -1.116806 1.481703 9 1 0 0.831860 -2.583325 0.623240 10 6 0 1.424576 -0.732044 -0.240935 11 1 0 1.994451 -1.181982 -1.059793 12 6 0 1.422225 0.736188 -0.241121 13 1 0 1.990256 1.187741 -1.060370 14 6 0 0.800680 1.506515 0.655470 15 1 0 0.222315 1.117546 1.482034 16 1 0 0.824038 2.585781 0.622898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081631 0.000000 3 H 1.082718 1.806061 0.000000 4 C 1.327488 2.126073 2.124385 0.000000 5 H 2.124386 3.100502 2.516584 1.082718 0.000000 6 H 2.126074 2.523761 3.100502 1.081632 1.806061 7 C 3.802470 4.458079 4.063578 3.234494 2.989260 8 H 3.513309 3.934102 3.969759 3.062384 3.183991 9 H 4.514944 5.211965 4.862978 3.677297 3.261828 10 C 3.819178 4.587311 3.708458 3.554656 3.170948 11 H 4.557979 5.437600 4.321604 4.198425 3.564782 12 C 3.554650 4.163837 3.170977 3.818785 3.707724 13 H 4.198094 4.856256 3.564479 4.557100 4.320202 14 C 3.234569 3.504126 2.988987 3.802474 4.063269 15 H 3.062918 3.137542 3.184095 3.514039 3.970283 16 H 3.677062 3.757783 3.260995 4.514692 4.862311 6 7 8 9 10 6 H 0.000000 7 C 3.503695 0.000000 8 H 3.136870 1.081211 0.000000 9 H 3.757453 1.080010 1.804414 0.000000 10 C 4.163549 1.335514 2.134125 2.127287 0.000000 11 H 4.856119 2.112065 3.097480 2.479512 1.094409 12 C 4.586960 2.490770 2.799114 3.480635 1.468234 13 H 5.436806 3.405177 3.858649 4.289215 2.162647 14 C 4.458321 3.010649 2.809959 4.090086 2.490770 15 H 3.935087 2.809958 2.234353 3.847794 2.799114 16 H 5.212103 4.090087 3.847796 5.169112 3.480635 11 12 13 14 15 11 H 0.000000 12 C 2.162647 0.000000 13 H 2.369727 1.094408 0.000000 14 C 3.405177 1.335514 2.112064 0.000000 15 H 3.858651 2.134124 3.097477 1.081209 0.000000 16 H 4.289214 2.127288 2.479511 1.080010 1.804411 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178658 2.2184551 1.6396228 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4138622529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000416 -0.000001 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720015058826E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-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 -0.000424341 0.000218681 0.000019962 2 1 0.000090037 -0.000148287 -0.000310264 3 1 -0.000161575 -0.000146955 0.000311431 4 6 -0.000423656 -0.000219984 0.000019770 5 1 -0.000162047 0.000146180 0.000311509 6 1 0.000089563 0.000148844 -0.000310182 7 6 0.000133101 0.000023781 -0.000094092 8 1 0.000006410 -0.000003620 -0.000033943 9 1 0.000011399 0.000001672 -0.000005130 10 6 0.000312913 -0.000019330 0.000079906 11 1 0.000032322 0.000004182 0.000032356 12 6 0.000312149 0.000019872 0.000079000 13 1 0.000032312 -0.000003928 0.000031759 14 6 0.000133659 -0.000023024 -0.000093526 15 1 0.000006385 0.000003512 -0.000033337 16 1 0.000011371 -0.000001595 -0.000005219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424341 RMS 0.000162567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333181488 at pt 86 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88246 # 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 -2.142264 0.660594 -0.428970 2 1 0 -2.722818 1.257552 0.261544 3 1 0 -1.556225 1.256216 -1.117839 4 6 0 -2.140089 -0.666877 -0.429466 5 1 0 -1.552102 -1.260060 -1.118780 6 1 0 -2.718683 -1.266251 0.260600 7 6 0 0.809360 -1.504099 0.652426 8 1 0 0.221785 -1.116799 1.473318 9 1 0 0.836776 -2.583306 0.620636 10 6 0 1.436768 -0.732028 -0.238549 11 1 0 2.014122 -1.181951 -1.052181 12 6 0 1.434379 0.736209 -0.238765 13 1 0 2.009775 1.187768 -1.052875 14 6 0 0.805024 1.506497 0.652380 15 1 0 0.219235 1.117531 1.473757 16 1 0 0.828922 2.585777 0.620267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.082935 1.806555 0.000000 4 C 1.327473 2.126146 2.124392 0.000000 5 H 2.124392 3.100684 2.516280 1.082935 0.000000 6 H 2.126147 2.523807 3.100684 1.081763 1.806554 7 C 3.816726 4.500643 4.043411 3.251258 2.961964 8 H 3.516611 3.971980 3.937844 3.066181 3.144228 9 H 4.527608 5.248985 4.846718 3.692849 3.237789 10 C 3.845143 4.637961 3.699226 3.582541 3.160216 11 H 4.588998 5.487772 4.323927 4.232085 3.567701 12 C 3.582495 4.219525 3.160204 3.844716 3.698457 13 H 4.231619 4.912230 3.567249 4.587997 4.322404 14 C 3.251364 3.558144 2.961725 3.816757 4.043128 15 H 3.066894 3.185081 3.144498 3.517497 3.938505 16 H 3.692584 3.808900 3.236924 4.527331 4.846032 6 7 8 9 10 6 H 0.000000 7 C 3.557694 0.000000 8 H 3.184238 1.081253 0.000000 9 H 3.808614 1.080023 1.804418 0.000000 10 C 4.219279 1.335504 2.134179 2.127303 0.000000 11 H 4.912224 2.112088 3.097557 2.479567 1.094424 12 C 4.637579 2.490753 2.799152 3.480643 1.468240 13 H 5.486870 3.405172 3.858703 4.289238 2.162656 14 C 4.500903 3.010598 2.809944 4.090048 2.490753 15 H 3.973101 2.809942 2.234331 3.847774 2.799152 16 H 5.249094 4.090049 3.847776 5.169089 3.480643 11 12 13 14 15 11 H 0.000000 12 C 2.162657 0.000000 13 H 2.369724 1.094423 0.000000 14 C 3.405172 1.335504 2.112086 0.000000 15 H 3.858705 2.134178 3.097554 1.081251 0.000000 16 H 4.289238 2.127303 2.479566 1.080023 1.804414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286833 2.1913725 1.6230488 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2618254933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000406 -0.000001 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.719230535290E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386290 0.000260694 0.000031810 2 1 0.000144637 -0.000177084 -0.000354439 3 1 -0.000209608 -0.000175167 0.000356504 4 6 -0.000385489 -0.000261882 0.000031588 5 1 -0.000210171 0.000174190 0.000356593 6 1 0.000144073 0.000177862 -0.000354342 7 6 0.000114313 0.000027356 -0.000105412 8 1 0.000006247 -0.000004067 -0.000037051 9 1 0.000009538 0.000001858 -0.000005896 10 6 0.000292349 -0.000022746 0.000080031 11 1 0.000029162 0.000004772 0.000034744 12 6 0.000291416 0.000023069 0.000078851 13 1 0.000029190 -0.000004466 0.000033941 14 6 0.000114959 -0.000026525 -0.000104668 15 1 0.000006172 0.000003910 -0.000036241 16 1 0.000009503 -0.000001774 -0.000006013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386290 RMS 0.000173003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420199870 at pt 88 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14366 # 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 -2.157161 0.660564 -0.427754 2 1 0 -2.770376 1.257515 0.234093 3 1 0 -1.538593 1.256067 -1.087994 4 6 0 -2.154988 -0.666893 -0.428254 5 1 0 -1.534474 -1.259871 -1.088941 6 1 0 -2.766245 -1.266346 0.233143 7 6 0 0.813157 -1.504078 0.648994 8 1 0 0.217883 -1.116815 1.464394 9 1 0 0.841148 -2.583298 0.617689 10 6 0 1.448707 -0.732014 -0.236183 11 1 0 2.033746 -1.181918 -1.044337 12 6 0 1.446268 0.736230 -0.236439 13 1 0 2.029203 1.187794 -1.045185 14 6 0 0.808853 1.506488 0.648971 15 1 0 0.215516 1.117538 1.464975 16 1 0 0.833254 2.585784 0.617285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081861 0.000000 3 H 1.083129 1.806988 0.000000 4 C 1.327459 2.126205 2.124377 0.000000 5 H 2.124377 3.100823 2.515942 1.083129 0.000000 6 H 2.126206 2.523864 3.100823 1.081862 1.806988 7 C 3.829863 4.543153 4.020728 3.266684 2.931113 8 H 3.518542 4.010084 3.902623 3.068398 3.100119 9 H 4.539323 5.286028 4.828380 3.707215 3.210549 10 C 3.870175 4.688288 3.688090 3.609398 3.147252 11 H 4.619374 5.537581 4.325191 4.265009 3.569350 12 C 3.609298 4.274719 3.147185 3.869702 3.687276 13 H 4.264368 4.967632 3.568706 4.618216 4.323514 14 C 3.266828 3.611785 2.930914 3.829929 4.020480 15 H 3.069339 3.232678 3.100602 3.519630 3.903462 16 H 3.706907 3.859700 3.209639 4.539015 4.827671 6 7 8 9 10 6 H 0.000000 7 C 3.611311 0.000000 8 H 3.231619 1.081296 0.000000 9 H 3.859472 1.080037 1.804423 0.000000 10 C 4.274529 1.335495 2.134236 2.127317 0.000000 11 H 4.967796 2.112107 3.097633 2.479614 1.094439 12 C 4.687866 2.490743 2.799204 3.480657 1.468246 13 H 5.536537 3.405170 3.858768 4.289261 2.162665 14 C 4.543440 3.010569 2.809961 4.090033 2.490743 15 H 4.011385 2.809958 2.234354 3.847791 2.799203 16 H 5.286101 4.090034 3.847794 5.169089 3.480657 11 12 13 14 15 11 H 0.000000 12 C 2.162666 0.000000 13 H 2.369716 1.094437 0.000000 14 C 3.405170 1.335494 2.112104 0.000000 15 H 3.858770 2.134234 3.097628 1.081293 0.000000 16 H 4.289260 2.127317 2.479612 1.080037 1.804419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403913 2.1661582 1.6073343 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1247295098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000397 -0.000001 -0.000034 Rot= 1.000000 0.000000 0.000346 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) = 0.718468069241E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358858 0.000291598 0.000038711 2 1 0.000194240 -0.000198426 -0.000380758 3 1 -0.000254390 -0.000195778 0.000382685 4 6 -0.000358002 -0.000292702 0.000038454 5 1 -0.000255009 0.000194610 0.000382762 6 1 0.000193617 0.000199408 -0.000380663 7 6 0.000103023 0.000029318 -0.000110856 8 1 0.000006502 -0.000004262 -0.000038239 9 1 0.000008376 0.000001934 -0.000006299 10 6 0.000275069 -0.000024724 0.000079378 11 1 0.000026477 0.000005085 0.000035778 12 6 0.000273936 0.000024803 0.000077857 13 1 0.000026552 -0.000004712 0.000034725 14 6 0.000103769 -0.000028361 -0.000109899 15 1 0.000006364 0.000004049 -0.000037184 16 1 0.000008334 -0.000001838 -0.000006450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382762 RMS 0.000182151 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 = 0.000000835 at pt 93 Maximum DWI gradient std dev = 0.490626835 at pt 88 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.40487 # 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 -2.171655 0.660535 -0.426378 2 1 0 -2.816955 1.257481 0.204327 3 1 0 -1.521153 1.255909 -1.055572 4 6 0 -2.169486 -0.666908 -0.426883 5 1 0 -1.517043 -1.259675 -1.056529 6 1 0 -2.812831 -1.266441 0.203366 7 6 0 0.816733 -1.504066 0.645414 8 1 0 0.213821 -1.116854 1.455261 9 1 0 0.845271 -2.583301 0.614566 10 6 0 1.460453 -0.732000 -0.233823 11 1 0 2.053166 -1.181885 -1.036396 12 6 0 1.457951 0.736252 -0.234130 13 1 0 2.048371 1.187818 -1.037445 14 6 0 0.812470 1.506488 0.645420 15 1 0 0.211687 1.117567 1.456025 16 1 0 0.837322 2.585802 0.614114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081917 0.000000 3 H 1.083286 1.807332 0.000000 4 C 1.327445 2.126245 2.124338 0.000000 5 H 2.124339 3.100904 2.515588 1.083286 0.000000 6 H 2.126245 2.523926 3.100904 1.081918 1.807332 7 C 3.842486 4.585236 3.997065 3.281487 2.898766 8 H 3.519968 4.048198 3.865802 3.070027 3.053748 9 H 4.550592 5.322763 4.809247 3.721013 3.181992 10 C 3.894669 4.737745 3.676551 3.635652 3.133810 11 H 4.649274 5.586410 4.326542 4.297383 3.571113 12 C 3.635482 4.328827 3.133667 3.894138 3.675684 13 H 4.296517 5.021777 3.570219 4.647915 4.324669 14 C 3.281675 3.664600 2.898613 3.842596 3.996864 15 H 3.071260 3.280091 3.054503 3.521318 3.866874 16 H 3.720648 3.909745 3.181017 4.550241 4.808511 6 7 8 9 10 6 H 0.000000 7 C 3.664097 0.000000 8 H 3.278756 1.081337 0.000000 9 H 3.909593 1.080053 1.804429 0.000000 10 C 4.328709 1.335485 2.134294 2.127329 0.000000 11 H 5.022160 2.112120 3.097705 2.479648 1.094453 12 C 4.737273 2.490740 2.799269 3.480675 1.468254 13 H 5.585184 3.405171 3.858844 4.289281 2.162673 14 C 4.585559 3.010558 2.810009 4.090038 2.490739 15 H 4.049735 2.810006 2.234422 3.847845 2.799268 16 H 5.322791 4.090039 3.847849 5.169109 3.480675 11 12 13 14 15 11 H 0.000000 12 C 2.162675 0.000000 13 H 2.369708 1.094451 0.000000 14 C 3.405170 1.335484 2.112117 0.000000 15 H 3.858845 2.134291 3.097699 1.081333 0.000000 16 H 4.289280 2.127330 2.479646 1.080053 1.804424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526443 2.1420735 1.5921458 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9966827244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000390 -0.000001 -0.000035 Rot= 1.000000 0.000000 0.000348 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) = 0.717728425912E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339795 0.000308324 0.000040566 2 1 0.000233772 -0.000210202 -0.000386443 3 1 -0.000290338 -0.000206704 0.000387364 4 6 -0.000338972 -0.000309370 0.000040258 5 1 -0.000290965 0.000205362 0.000387395 6 1 0.000233133 0.000211362 -0.000386375 7 6 0.000098137 0.000029681 -0.000110145 8 1 0.000007093 -0.000004216 -0.000037517 9 1 0.000007817 0.000001910 -0.000006320 10 6 0.000259718 -0.000025275 0.000077660 11 1 0.000024142 0.000005124 0.000035409 12 6 0.000258346 0.000025082 0.000075723 13 1 0.000024268 -0.000004672 0.000034060 14 6 0.000098993 -0.000028547 -0.000108940 15 1 0.000006886 0.000003940 -0.000036180 16 1 0.000007764 -0.000001799 -0.000006515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387395 RMS 0.000186744 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 = 0.000000975 at pt 95 Maximum DWI gradient std dev = 0.544330132 at pt 88 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.66606 # 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 -2.186148 0.660506 -0.425026 2 1 0 -2.862011 1.257449 0.172835 3 1 0 -1.505258 1.255752 -1.021538 4 6 0 -2.183986 -0.666924 -0.425541 5 1 0 -1.501164 -1.259486 -1.022517 6 1 0 -2.857901 -1.266531 0.171854 7 6 0 0.820397 -1.504062 0.641856 8 1 0 0.210093 -1.116914 1.446230 9 1 0 0.849446 -2.583313 0.611430 10 6 0 1.472111 -0.731987 -0.231449 11 1 0 2.072302 -1.181853 -1.028474 12 6 0 1.469525 0.736274 -0.231824 13 1 0 2.067180 1.187842 -1.029788 14 6 0 0.816185 1.506497 0.641901 15 1 0 0.208260 1.117618 1.447233 16 1 0 0.841425 2.585827 0.610914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081929 0.000000 3 H 1.083400 1.807569 0.000000 4 C 1.327431 2.126260 2.124280 0.000000 5 H 2.124280 3.100924 2.515241 1.083400 0.000000 6 H 2.126261 2.523984 3.100925 1.081929 1.807569 7 C 3.855243 4.626668 3.973931 3.296430 2.866984 8 H 3.521759 4.086191 3.829079 3.072073 3.007230 9 H 4.561955 5.358986 4.790578 3.734912 3.153992 10 C 3.919103 4.786013 3.666071 3.661823 3.121603 11 H 4.678977 5.633896 4.329076 4.329511 3.574314 12 C 3.661559 4.381504 3.121353 3.918499 3.665139 13 H 4.328351 5.074256 3.573093 4.677358 4.326955 14 C 3.296671 3.716339 2.866880 3.855414 3.973795 15 H 3.073677 3.327192 3.008331 3.523451 3.830459 16 H 3.734466 3.958780 3.152924 4.561550 4.789807 6 7 8 9 10 6 H 0.000000 7 C 3.715803 0.000000 8 H 3.325508 1.081374 0.000000 9 H 3.958732 1.080070 1.804436 0.000000 10 C 4.381483 1.335475 2.134353 2.127337 0.000000 11 H 5.074925 2.112129 3.097773 2.479668 1.094467 12 C 4.785478 2.490741 2.799346 3.480694 1.468264 13 H 5.632434 3.405174 3.858929 4.289298 2.162683 14 C 4.627044 3.010562 2.810085 4.090058 2.490741 15 H 4.088044 2.810080 2.234533 3.847931 2.799345 16 H 5.358960 4.090061 3.847938 5.169146 3.480695 11 12 13 14 15 11 H 0.000000 12 C 2.162684 0.000000 13 H 2.369700 1.094464 0.000000 14 C 3.405173 1.335474 2.112125 0.000000 15 H 3.858930 2.134348 3.097765 1.081369 0.000000 16 H 4.289296 2.127337 2.479666 1.080070 1.804429 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650729 2.1183492 1.5771252 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8711404357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000388 -0.000001 -0.000038 Rot= 1.000000 0.000000 0.000341 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) = 0.717018738125E-01 A.U. after 11 cycles NFock= 10 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326510 0.000310119 0.000037582 2 1 0.000259544 -0.000211805 -0.000372269 3 1 -0.000313289 -0.000207490 0.000371700 4 6 -0.000325853 -0.000311124 0.000037205 5 1 -0.000313858 0.000205982 0.000371635 6 1 0.000258952 0.000213128 -0.000372272 7 6 0.000098272 0.000028627 -0.000103500 8 1 0.000007928 -0.000003966 -0.000035096 9 1 0.000007738 0.000001810 -0.000005964 10 6 0.000244983 -0.000024538 0.000074670 11 1 0.000022011 0.000004924 0.000033722 12 6 0.000243321 0.000024033 0.000072221 13 1 0.000022197 -0.000004377 0.000032019 14 6 0.000099254 -0.000027261 -0.000102015 15 1 0.000007639 0.000003617 -0.000033425 16 1 0.000007671 -0.000001679 -0.000006212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372272 RMS 0.000185299 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 = 0.000001066 at pt 95 Maximum DWI gradient std dev = 0.591048188 at pt 90 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92720 # 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 -2.201010 0.660475 -0.423868 2 1 0 -2.905195 1.257415 0.140307 3 1 0 -1.491995 1.255604 -0.986916 4 6 0 -2.198861 -0.666940 -0.424403 5 1 0 -1.487929 -1.259317 -0.987935 6 1 0 -2.901110 -1.266613 0.139290 7 6 0 0.824434 -1.504062 0.638485 8 1 0 0.207151 -1.116988 1.437595 9 1 0 0.853955 -2.583329 0.608440 10 6 0 1.483776 -0.731975 -0.229048 11 1 0 2.091081 -1.181823 -1.020694 12 6 0 1.481081 0.736297 -0.229514 13 1 0 2.085530 1.187865 -1.022360 14 6 0 0.820288 1.506511 0.638577 15 1 0 0.205709 1.117688 1.438912 16 1 0 0.845837 2.585860 0.607836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081900 0.000000 3 H 1.083468 1.807697 0.000000 4 C 1.327417 2.126252 2.124208 0.000000 5 H 2.124207 3.100889 2.514924 1.083468 0.000000 6 H 2.126254 2.524031 3.100890 1.081901 1.807697 7 C 3.868737 4.667340 3.952661 3.312222 2.837633 8 H 3.524721 4.124008 3.794014 3.075463 2.962558 9 H 4.573918 5.394596 4.773473 3.749532 3.128233 10 C 3.943922 4.832925 3.657876 3.688388 3.112078 11 H 4.708748 5.679840 4.333662 4.361682 3.579999 12 C 3.687996 4.432578 3.111675 3.943226 3.656870 13 H 4.360133 5.124838 3.578342 4.706789 4.331223 14 C 3.312523 3.766902 2.837576 3.868989 3.952621 15 H 3.077546 3.373963 2.964096 3.526868 3.795807 16 H 3.748972 4.006693 3.127023 4.573446 4.772665 6 7 8 9 10 6 H 0.000000 7 C 3.766332 0.000000 8 H 3.371835 1.081407 0.000000 9 H 4.006788 1.080088 1.804441 0.000000 10 C 4.432690 1.335464 2.134410 2.127339 0.000000 11 H 5.125887 2.112133 3.097835 2.479673 1.094479 12 C 4.832314 2.490746 2.799431 3.480714 1.468275 13 H 5.678069 3.405179 3.859020 4.289311 2.162693 14 C 4.667795 3.010576 2.810180 4.090089 2.490745 15 H 4.126286 2.810174 2.234677 3.848043 2.799429 16 H 5.394506 4.090092 3.848051 5.169195 3.480714 11 12 13 14 15 11 H 0.000000 12 C 2.162695 0.000000 13 H 2.369695 1.094476 0.000000 14 C 3.405178 1.335462 2.112128 0.000000 15 H 3.859021 2.134404 3.097824 1.081401 0.000000 16 H 4.289309 2.127339 2.479670 1.080088 1.804433 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772972 2.0943204 1.5619626 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7419707552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000389 -0.000001 -0.000043 Rot= 1.000000 0.000000 0.000326 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) = 0.716348734432E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315940 0.000298265 0.000030615 2 1 0.000269788 -0.000203973 -0.000341917 3 1 -0.000321075 -0.000199131 0.000339893 4 6 -0.000315607 -0.000299245 0.000030123 5 1 -0.000321503 0.000197444 0.000339673 6 1 0.000269320 0.000205466 -0.000342049 7 6 0.000101431 0.000026329 -0.000091808 8 1 0.000008785 -0.000003548 -0.000031305 9 1 0.000007972 0.000001652 -0.000005277 10 6 0.000229844 -0.000022644 0.000070194 11 1 0.000020032 0.000004519 0.000030854 12 6 0.000227815 0.000021776 0.000067111 13 1 0.000020280 -0.000003858 0.000028724 14 6 0.000102561 -0.000024672 -0.000090000 15 1 0.000008411 0.000003119 -0.000029239 16 1 0.000007885 -0.000001498 -0.000005593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342049 RMS 0.000177800 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 = 0.000001010 at pt 95 Maximum DWI gradient std dev = 0.620216437 at pt 96 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 10.18828 # 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 -2.216505 0.660444 -0.423042 2 1 0 -2.946330 1.257376 0.107437 3 1 0 -1.482052 1.255474 -0.952647 4 6 0 -2.214380 -0.666959 -0.423612 5 1 0 -1.478036 -1.259178 -0.953739 6 1 0 -2.942290 -1.266683 0.106352 7 6 0 0.829067 -1.504061 0.635445 8 1 0 0.205356 -1.117068 1.429625 9 1 0 0.859022 -2.583344 0.605746 10 6 0 1.495499 -0.731964 -0.226624 11 1 0 2.109405 -1.181798 -1.013186 12 6 0 1.492657 0.736320 -0.227215 13 1 0 2.103281 1.187890 -1.015329 14 6 0 0.825007 1.506529 0.635599 15 1 0 0.204435 1.117772 1.431363 16 1 0 0.850773 2.585895 0.605018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081841 0.000000 3 H 1.083496 1.807731 0.000000 4 C 1.327404 2.126224 2.124130 0.000000 5 H 2.124129 3.100811 2.514655 1.083495 0.000000 6 H 2.126226 2.524062 3.100814 1.081843 1.807730 7 C 3.883424 4.707223 3.934252 3.329401 2.812151 8 H 3.529495 4.161645 3.761851 3.080943 2.921374 9 H 4.586876 5.429562 4.758754 3.765357 3.106002 10 C 3.969427 4.878413 3.652784 3.715674 3.106213 11 H 4.738736 5.724144 4.340798 4.394062 3.588768 12 C 3.715102 4.481974 3.105586 3.968613 3.651693 13 H 4.391987 5.173393 3.586518 4.736327 4.337945 14 C 3.329772 3.816283 2.812131 3.883794 3.934353 15 H 3.083653 3.420466 2.923475 3.532261 3.764214 16 H 3.764634 4.053460 3.104580 4.586317 4.757905 6 7 8 9 10 6 H 0.000000 7 C 3.815681 0.000000 8 H 3.417765 1.081434 0.000000 9 H 4.053760 1.080107 1.804445 0.000000 10 C 4.482273 1.335451 2.134463 2.127334 0.000000 11 H 5.174959 2.112133 3.097889 2.479663 1.094491 12 C 4.877709 2.490751 2.799519 3.480730 1.468287 13 H 5.721965 3.405184 3.859113 4.289321 2.162705 14 C 4.707795 3.010593 2.810285 4.090123 2.490750 15 H 4.164512 2.810278 2.234841 3.848167 2.799516 16 H 5.429397 4.090127 3.848178 5.169246 3.480731 11 12 13 14 15 11 H 0.000000 12 C 2.162707 0.000000 13 H 2.369697 1.094487 0.000000 14 C 3.405183 1.335450 2.112126 0.000000 15 H 3.859113 2.134456 3.097876 1.081425 0.000000 16 H 4.289318 2.127335 2.479661 1.080107 1.804435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889596 2.0695455 1.5464598 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6045148565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000392 -0.000001 -0.000047 Rot= 1.000000 0.000000 0.000304 0.000000 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) = 0.715726859709E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-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 -0.000304822 0.000276170 0.000021275 2 1 0.000265636 -0.000188911 -0.000301474 3 1 -0.000314542 -0.000184082 0.000298484 4 6 -0.000305006 -0.000277139 0.000020608 5 1 -0.000314726 0.000182162 0.000298039 6 1 0.000265392 0.000190623 -0.000301803 7 6 0.000105157 0.000023027 -0.000076742 8 1 0.000009393 -0.000003023 -0.000026641 9 1 0.000008315 0.000001453 -0.000004360 10 6 0.000213678 -0.000019798 0.000064199 11 1 0.000018214 0.000003961 0.000027082 12 6 0.000211161 0.000018502 0.000060307 13 1 0.000018523 -0.000003164 0.000024429 14 6 0.000106493 -0.000021007 -0.000074546 15 1 0.000008931 0.000002497 -0.000024093 16 1 0.000008202 -0.000001273 -0.000004763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314726 RMS 0.000165524 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 = 0.000000913 at pt 115 Maximum DWI gradient std dev = 0.630249108 at pt 104 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.44931 # 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 -2.232740 0.660410 -0.422630 2 1 0 -2.985404 1.257332 0.074767 3 1 0 -1.475627 1.255362 -0.919397 4 6 0 -2.230657 -0.666981 -0.423263 5 1 0 -1.471694 -1.259076 -0.920615 6 1 0 -2.981443 -1.266741 0.073563 7 6 0 0.834418 -1.504056 0.632848 8 1 0 0.204923 -1.117146 1.422518 9 1 0 0.864784 -2.583354 0.603469 10 6 0 1.507267 -0.731953 -0.224197 11 1 0 2.127160 -1.181779 -1.006070 12 6 0 1.504223 0.736343 -0.224962 13 1 0 2.120247 1.187916 -1.008875 14 6 0 0.830476 1.506547 0.633082 15 1 0 0.204715 1.117864 1.424833 16 1 0 0.856352 2.585931 0.602563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081769 0.000000 3 H 1.083497 1.807704 0.000000 4 C 1.327392 2.126183 2.124057 0.000000 5 H 2.124055 3.100712 2.514441 1.083495 0.000000 6 H 2.126187 2.524076 3.100718 1.081771 1.807703 7 C 3.899539 4.746341 3.919204 3.348245 2.791310 8 H 3.536450 4.199139 3.733311 3.088948 2.884694 9 H 4.601037 5.463913 4.746829 3.782647 3.087988 10 C 3.995711 4.922472 3.651080 3.743784 3.104362 11 H 4.768940 5.766782 4.350545 4.426651 3.600698 12 C 3.742957 4.529682 3.103406 3.994742 3.649892 13 H 4.423849 5.219844 3.597619 4.765914 4.347137 14 C 3.348696 3.864552 2.791308 3.900079 3.919519 15 H 3.092503 3.466842 2.887537 3.540080 3.736485 16 H 3.781685 4.099126 3.086244 4.600366 4.745940 6 7 8 9 10 6 H 0.000000 7 C 3.863924 0.000000 8 H 3.463378 1.081454 0.000000 9 H 4.099723 1.080125 1.804445 0.000000 10 C 4.530251 1.335438 2.134513 2.127323 0.000000 11 H 5.222130 2.112130 3.097936 2.479642 1.094502 12 C 4.921652 2.490755 2.799605 3.480743 1.468299 13 H 5.764048 3.405190 3.859203 4.289326 2.162720 14 C 4.747095 3.010605 2.810389 4.090152 2.490754 15 H 4.202841 2.810379 2.235012 3.848292 2.799601 16 H 5.463661 4.090157 3.848306 5.169292 3.480743 11 12 13 14 15 11 H 0.000000 12 C 2.162722 0.000000 13 H 2.369706 1.094497 0.000000 14 C 3.405187 1.335436 2.112122 0.000000 15 H 3.859202 2.134503 3.097919 1.081443 0.000000 16 H 4.289322 2.127325 2.479639 1.080126 1.804433 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997790 2.0438795 1.5305645 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4564310481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000394 -0.000001 -0.000051 Rot= 1.000000 0.000000 0.000278 0.000000 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) = 0.715157991670E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290537 0.000249249 0.000011587 2 1 0.000251853 -0.000170285 -0.000258362 3 1 -0.000298259 -0.000166086 0.000255069 4 6 -0.000291469 -0.000250228 0.000010649 5 1 -0.000298084 0.000163830 0.000254323 6 1 0.000251946 0.000172315 -0.000258968 7 6 0.000107226 0.000019142 -0.000060505 8 1 0.000009580 -0.000002465 -0.000021729 9 1 0.000008575 0.000001231 -0.000003344 10 6 0.000196290 -0.000016391 0.000057026 11 1 0.000016544 0.000003335 0.000022874 12 6 0.000193089 0.000014587 0.000052068 13 1 0.000016896 -0.000002373 0.000019560 14 6 0.000108878 -0.000016670 -0.000057806 15 1 0.000009048 0.000001829 -0.000018579 16 1 0.000008423 -0.000001022 -0.000003862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298259 RMS 0.000150807 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 = 0.000000796 at pt 125 Maximum DWI gradient std dev = 0.617747458 at pt 114 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.71034 # 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 -2.249667 0.660373 -0.422649 2 1 0 -3.022546 1.257285 0.042567 3 1 0 -1.472472 1.255262 -0.887428 4 6 0 -2.247652 -0.667007 -0.423387 5 1 0 -1.468676 -1.259013 -0.888855 6 1 0 -3.018715 -1.266787 0.041164 7 6 0 0.840498 -1.504041 0.630745 8 1 0 0.205879 -1.117212 1.416361 9 1 0 0.871276 -2.583355 0.601690 10 6 0 1.519028 -0.731942 -0.221792 11 1 0 2.144261 -1.181767 -0.999415 12 6 0 1.515696 0.736365 -0.222808 13 1 0 2.136228 1.187941 -1.003168 14 6 0 0.836722 1.506564 0.631090 15 1 0 0.206685 1.117962 1.419495 16 1 0 0.862585 2.585966 0.600521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081699 0.000000 3 H 1.083487 1.807658 0.000000 4 C 1.327382 2.126141 2.123995 0.000000 5 H 2.123991 3.100616 2.514278 1.083484 0.000000 6 H 2.126147 2.524076 3.100626 1.081703 1.807656 7 C 3.917072 4.784767 3.907484 3.368753 2.775159 8 H 3.545628 4.236541 3.708496 3.099544 2.852764 9 H 4.616420 5.497726 4.737680 3.801432 3.074245 10 C 4.022679 4.965160 3.652550 3.772630 3.106308 11 H 4.799244 5.807806 4.362615 4.459337 3.615453 12 C 3.771429 4.575743 3.104854 4.021502 3.651250 13 H 4.455492 5.264155 3.611183 4.795351 4.358438 14 C 3.369304 3.911835 2.775144 3.917869 3.908134 15 H 3.104279 3.513300 2.856626 3.550507 3.712859 16 H 3.800118 4.143784 3.072012 4.615603 4.736758 6 7 8 9 10 6 H 0.000000 7 C 3.911192 0.000000 8 H 3.508782 1.081467 0.000000 9 H 4.144825 1.080143 1.804443 0.000000 10 C 4.576715 1.335425 2.134558 2.127308 0.000000 11 H 5.267481 2.112127 3.097978 2.479613 1.094512 12 C 4.964190 2.490756 2.799687 3.480750 1.468311 13 H 5.804288 3.405195 3.859287 4.289330 2.162738 14 C 4.785800 3.010608 2.810483 4.090171 2.490755 15 H 4.241465 2.810471 2.235177 3.848407 2.799681 16 H 5.497369 4.090178 3.848426 5.169328 3.480751 11 12 13 14 15 11 H 0.000000 12 C 2.162740 0.000000 13 H 2.369725 1.094506 0.000000 14 C 3.405192 1.335423 2.112117 0.000000 15 H 3.859286 2.134546 3.097957 1.081454 0.000000 16 H 4.289324 2.127310 2.479609 1.080144 1.804427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095953 2.0174436 1.5143512 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2977640304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000394 -0.000001 -0.000052 Rot= 1.000000 0.000001 0.000252 -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) = 0.714643392466E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271837 0.000223200 0.000003267 2 1 0.000235102 -0.000152033 -0.000218903 3 1 -0.000278808 -0.000149000 0.000215877 4 6 -0.000273825 -0.000224222 0.000001927 5 1 -0.000278112 0.000146202 0.000214726 6 1 0.000235692 0.000154576 -0.000219888 7 6 0.000106339 0.000015244 -0.000045162 8 1 0.000009363 -0.000001964 -0.000017191 9 1 0.000008627 0.000001017 -0.000002343 10 6 0.000177850 -0.000012957 0.000049377 11 1 0.000014946 0.000002750 0.000018795 12 6 0.000173645 0.000010529 0.000042933 13 1 0.000015297 -0.000001580 0.000014610 14 6 0.000108507 -0.000012185 -0.000041761 15 1 0.000008795 0.000001190 -0.000013243 16 1 0.000008420 -0.000000767 -0.000003018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278808 RMS 0.000136158 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 = 0.000000646 at pt 127 Maximum DWI gradient std dev = 0.585889397 at pt 128 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.97142 # 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 -2.267142 0.660330 -0.423060 2 1 0 -3.057960 1.257241 0.010826 3 1 0 -1.472066 1.255161 -0.856608 4 6 0 -2.265240 -0.667041 -0.423971 5 1 0 -1.468495 -1.258990 -0.858380 6 1 0 -3.054345 -1.266821 0.009094 7 6 0 0.847236 -1.504016 0.629138 8 1 0 0.208088 -1.117261 1.411121 9 1 0 0.878473 -2.583343 0.600451 10 6 0 1.530720 -0.731930 -0.219426 11 1 0 2.160703 -1.181764 -0.993215 12 6 0 1.526963 0.736388 -0.220816 13 1 0 2.151012 1.187963 -0.998379 14 6 0 0.843708 1.506584 0.629642 15 1 0 0.210397 1.118068 1.415468 16 1 0 0.869400 2.586001 0.598884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081645 0.000000 3 H 1.083481 1.807624 0.000000 4 C 1.327373 2.126104 2.123949 0.000000 5 H 2.123942 3.100539 2.514154 1.083475 0.000000 6 H 2.126114 2.524066 3.100555 1.081651 1.807621 7 C 3.935843 4.822593 3.898674 3.390733 2.763215 8 H 3.556798 4.273893 3.686991 3.112493 2.825182 9 H 4.632913 5.531117 4.730980 3.821595 3.064369 10 C 4.050137 5.006577 3.656673 3.802021 3.111486 11 H 4.829513 5.847333 4.376561 4.491988 3.632523 12 C 3.800252 4.620224 3.109266 4.048665 3.655241 13 H 4.486588 5.306288 3.626474 4.824341 4.371271 14 C 3.391418 3.958298 2.763144 3.937043 3.899858 15 H 3.118960 3.560133 2.830513 3.563556 3.693165 16 H 3.819748 4.187550 3.061381 4.631899 4.730045 6 7 8 9 10 6 H 0.000000 7 C 3.957656 0.000000 8 H 3.554084 1.081475 0.000000 9 H 4.189270 1.080161 1.804439 0.000000 10 C 4.621812 1.335412 2.134601 2.127288 0.000000 11 H 5.311175 2.112125 3.098016 2.479579 1.094523 12 C 5.005406 2.490754 2.799762 3.480752 1.468323 13 H 5.842663 3.405200 3.859366 4.289331 2.162758 14 C 4.824072 3.010601 2.810567 4.090179 2.490752 15 H 4.280668 2.810552 2.235335 3.848510 2.799755 16 H 5.530630 4.090189 3.848534 5.169353 3.480754 11 12 13 14 15 11 H 0.000000 12 C 2.162761 0.000000 13 H 2.369753 1.094514 0.000000 14 C 3.405196 1.335409 2.112112 0.000000 15 H 3.859363 2.134585 3.097989 1.081458 0.000000 16 H 4.289324 2.127291 2.479575 1.080161 1.804418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183619 1.9905111 1.4979623 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1301997707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000390 0.000000 -0.000051 Rot= 1.000000 0.000001 0.000228 -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) = 0.714182086329E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248853 0.000202009 -0.000002787 2 1 0.000221055 -0.000136925 -0.000186432 3 1 -0.000261896 -0.000135493 0.000184091 4 6 -0.000252387 -0.000203132 -0.000004725 5 1 -0.000260419 0.000131795 0.000182372 6 1 0.000222389 0.000140320 -0.000187949 7 6 0.000102217 0.000011822 -0.000032040 8 1 0.000008861 -0.000001581 -0.000013460 9 1 0.000008439 0.000000835 -0.000001423 10 6 0.000158853 -0.000009943 0.000042021 11 1 0.000013335 0.000002300 0.000015319 12 6 0.000153084 0.000006715 0.000033405 13 1 0.000013609 -0.000000862 0.000009921 14 6 0.000105239 -0.000007958 -0.000027586 15 1 0.000008332 0.000000640 -0.000008413 16 1 0.000008142 -0.000000543 -0.000002316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261896 RMS 0.000123349 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 = 0.000000493 at pt 155 Maximum DWI gradient std dev = 0.625884966 at pt 136 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 11.23254 # 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 -2.284979 0.660277 -0.423791 2 1 0 -3.091847 1.257207 -0.020656 3 1 0 -1.473812 1.255040 -0.826540 4 6 0 -2.283269 -0.667088 -0.424992 5 1 0 -1.470616 -1.259018 -0.828887 6 1 0 -3.088593 -1.266841 -0.022937 7 6 0 0.854516 -1.503975 0.627995 8 1 0 0.211282 -1.117286 1.406659 9 1 0 0.886337 -2.583315 0.599790 10 6 0 1.542301 -0.731918 -0.217093 11 1 0 2.176588 -1.181771 -0.987363 12 6 0 1.537884 0.736410 -0.219069 13 1 0 2.164316 1.187976 -0.994732 14 6 0 0.851381 1.506611 0.628745 15 1 0 0.215940 1.118193 1.412896 16 1 0 0.876679 2.586044 0.597596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081609 0.000000 3 H 1.083486 1.807620 0.000000 4 C 1.327366 2.126075 2.123920 0.000000 5 H 2.123907 3.100486 2.514061 1.083474 0.000000 6 H 2.126091 2.524051 3.100513 1.081619 1.807613 7 C 3.955588 4.859903 3.892165 3.413921 2.754769 8 H 3.569538 4.311161 3.668058 3.127364 2.801167 9 H 4.650361 5.564217 4.726276 3.842981 3.057795 10 C 4.077868 5.046834 3.662836 3.831763 3.119262 11 H 4.859664 5.885536 4.391962 4.524542 3.651462 12 C 3.829098 4.663154 3.115817 4.075956 3.661241 13 H 4.516710 5.346108 3.642632 4.852512 4.384976 14 C 3.414802 4.004119 2.754572 3.957443 3.894235 15 H 3.136512 3.607749 2.808748 3.579260 3.677117 16 H 3.840299 4.230513 3.053612 4.649066 4.725372 6 7 8 9 10 6 H 0.000000 7 C 4.003505 0.000000 8 H 3.599345 1.081479 0.000000 9 H 4.233315 1.080177 1.804433 0.000000 10 C 4.665728 1.335401 2.134641 2.127266 0.000000 11 H 5.353455 2.112125 3.098052 2.479542 1.094534 12 C 5.045372 2.490750 2.799831 3.480750 1.468335 13 H 5.879079 3.405205 3.859437 4.289332 2.162780 14 C 4.862111 3.010588 2.810643 4.090178 2.490747 15 H 4.320873 2.810625 2.235492 3.848602 2.799823 16 H 5.563557 4.090192 3.848635 5.169369 3.480752 11 12 13 14 15 11 H 0.000000 12 C 2.162784 0.000000 13 H 2.369790 1.094523 0.000000 14 C 3.405198 1.335397 2.112109 0.000000 15 H 3.859432 2.134621 3.098017 1.081456 0.000000 16 H 4.289322 2.127271 2.479538 1.080178 1.804405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260923 1.9633902 1.4815537 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9560642409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3_IRC.chk" B after Tr= -0.000383 0.000000 -0.000048 Rot= 1.000000 0.000003 0.000208 -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) = 0.713772181387E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222418 0.000187232 -0.000006456 2 1 0.000212688 -0.000125969 -0.000161284 3 1 -0.000250773 -0.000126710 0.000160026 4 6 -0.000228415 -0.000188555 -0.000009304 5 1 -0.000248006 0.000121434 0.000157444 6 1 0.000215241 0.000130853 -0.000163604 7 6 0.000095200 0.000009152 -0.000021621 8 1 0.000008197 -0.000001365 -0.000010794 9 1 0.000008045 0.000000732 -0.000000570 10 6 0.000140006 -0.000007562 0.000035608 11 1 0.000011692 0.000002067 0.000012769 12 6 0.000131690 0.000003291 0.000023666 13 1 0.000011699 -0.000000275 0.000005621 14 6 0.000099676 -0.000004162 -0.000015529 15 1 0.000007881 0.000000216 -0.000004181 16 1 0.000007596 -0.000000380 -0.000001790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250773 RMS 0.000113176 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 = 0.000000429 at pt 173 Maximum DWI gradient std dev = 0.623106307 at pt 156 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 11.49371 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001461 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49371 2 -0.04144 -11.23254 3 -0.04140 -10.97142 4 -0.04135 -10.71034 5 -0.04129 -10.44931 6 -0.04123 -10.18828 7 -0.04116 -9.92720 8 -0.04109 -9.66606 9 -0.04102 -9.40487 10 -0.04094 -9.14366 11 -0.04086 -8.88246 12 -0.04078 -8.62130 13 -0.04069 -8.36019 14 -0.04060 -8.09909 15 -0.04049 -7.83796 16 -0.04037 -7.57680 17 -0.04024 -7.31560 18 -0.04008 -7.05437 19 -0.03989 -6.79311 20 -0.03967 -6.53183 21 -0.03941 -6.27055 22 -0.03910 -6.00926 23 -0.03874 -5.74797 24 -0.03832 -5.48667 25 -0.03783 -5.22538 26 -0.03725 -4.96408 27 -0.03657 -4.70279 28 -0.03578 -4.44150 29 -0.03487 -4.18020 30 -0.03382 -3.91891 31 -0.03261 -3.65760 32 -0.03123 -3.39630 33 -0.02966 -3.13499 34 -0.02788 -2.87368 35 -0.02590 -2.61237 36 -0.02369 -2.35106 37 -0.02125 -2.08976 38 -0.01858 -1.82846 39 -0.01571 -1.56718 40 -0.01265 -1.30592 41 -0.00947 -1.04469 42 -0.00628 -0.78349 43 -0.00332 -0.52231 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00556 0.52255 48 -0.01248 0.78382 49 -0.02125 1.04509 50 -0.03113 1.30635 51 -0.04157 1.56761 52 -0.05220 1.82888 53 -0.06273 2.09015 54 -0.07288 2.35144 55 -0.08242 2.61272 56 -0.09108 2.87401 57 -0.09857 3.13529 58 -0.10460 3.39651 59 -0.10886 3.65745 60 -0.11120 3.91537 61 -0.11226 4.16572 62 -0.11300 4.42634 63 -0.11358 4.68761 64 -0.11401 4.94893 65 -0.11432 5.21025 66 -0.11452 5.47158 67 -0.11462 5.73293 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 67 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284979 0.660277 -0.423791 2 1 0 -3.091847 1.257207 -0.020656 3 1 0 -1.473812 1.255040 -0.826540 4 6 0 -2.283269 -0.667088 -0.424992 5 1 0 -1.470616 -1.259018 -0.828887 6 1 0 -3.088593 -1.266841 -0.022937 7 6 0 0.854516 -1.503975 0.627995 8 1 0 0.211282 -1.117286 1.406659 9 1 0 0.886337 -2.583315 0.599790 10 6 0 1.542301 -0.731918 -0.217093 11 1 0 2.176588 -1.181771 -0.987363 12 6 0 1.537884 0.736410 -0.219069 13 1 0 2.164316 1.187976 -0.994732 14 6 0 0.851381 1.506611 0.628745 15 1 0 0.215940 1.118193 1.412896 16 1 0 0.876679 2.586044 0.597596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081609 0.000000 3 H 1.083486 1.807620 0.000000 4 C 1.327366 2.126075 2.123920 0.000000 5 H 2.123907 3.100486 2.514061 1.083474 0.000000 6 H 2.126091 2.524051 3.100513 1.081619 1.807613 7 C 3.955588 4.859903 3.892165 3.413921 2.754769 8 H 3.569538 4.311161 3.668058 3.127364 2.801167 9 H 4.650361 5.564217 4.726276 3.842981 3.057795 10 C 4.077868 5.046834 3.662836 3.831763 3.119262 11 H 4.859664 5.885536 4.391962 4.524542 3.651462 12 C 3.829098 4.663154 3.115817 4.075956 3.661241 13 H 4.516710 5.346108 3.642632 4.852512 4.384976 14 C 3.414802 4.004119 2.754572 3.957443 3.894235 15 H 3.136512 3.607749 2.808748 3.579260 3.677117 16 H 3.840299 4.230513 3.053612 4.649066 4.725372 6 7 8 9 10 6 H 0.000000 7 C 4.003505 0.000000 8 H 3.599345 1.081479 0.000000 9 H 4.233315 1.080177 1.804433 0.000000 10 C 4.665728 1.335401 2.134641 2.127266 0.000000 11 H 5.353455 2.112125 3.098052 2.479542 1.094534 12 C 5.045372 2.490750 2.799831 3.480750 1.468335 13 H 5.879079 3.405205 3.859437 4.289332 2.162780 14 C 4.862111 3.010588 2.810643 4.090178 2.490747 15 H 4.320873 2.810625 2.235492 3.848602 2.799823 16 H 5.563557 4.090192 3.848635 5.169369 3.480752 11 12 13 14 15 11 H 0.000000 12 C 2.162784 0.000000 13 H 2.369790 1.094523 0.000000 14 C 3.405198 1.335397 2.112109 0.000000 15 H 3.859432 2.134621 3.098017 1.081456 0.000000 16 H 4.289322 2.127271 2.479538 1.080178 1.804405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260923 1.9633902 1.4815537 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03529 -0.98159 -0.94045 -0.80941 -0.75193 Alpha occ. eigenvalues -- -0.67605 -0.62067 -0.58435 -0.55036 -0.52653 Alpha occ. eigenvalues -- -0.52075 -0.45566 -0.43937 -0.43823 -0.43669 Alpha occ. eigenvalues -- -0.38746 -0.35090 Alpha virt. eigenvalues -- 0.01105 0.04683 0.07397 0.16151 0.19007 Alpha virt. eigenvalues -- 0.20554 0.21365 0.21529 0.21587 0.21614 Alpha virt. eigenvalues -- 0.23048 0.23258 0.23403 0.23624 0.24350 Alpha virt. eigenvalues -- 0.24359 0.24552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288641 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859896 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851773 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288716 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851768 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859888 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 4.324430 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845132 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852585 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.114569 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862936 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114565 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862940 0.000000 0.000000 0.000000 14 C 0.000000 4.324400 0.000000 0.000000 15 H 0.000000 0.000000 0.845175 0.000000 16 H 0.000000 0.000000 0.000000 0.852586 Mulliken charges: 1 1 C -0.288641 2 H 0.140104 3 H 0.148227 4 C -0.288716 5 H 0.148232 6 H 0.140112 7 C -0.324430 8 H 0.154868 9 H 0.147415 10 C -0.114569 11 H 0.137064 12 C -0.114565 13 H 0.137060 14 C -0.324400 15 H 0.154825 16 H 0.147414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000310 4 C -0.000372 7 C -0.022146 10 C 0.022494 12 C 0.022496 14 C -0.022162 APT charges: 1 1 C -0.288641 2 H 0.140104 3 H 0.148227 4 C -0.288716 5 H 0.148232 6 H 0.140112 7 C -0.324430 8 H 0.154868 9 H 0.147415 10 C -0.114569 11 H 0.137064 12 C -0.114565 13 H 0.137060 14 C -0.324400 15 H 0.154825 16 H 0.147414 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000310 4 C -0.000372 7 C -0.022146 10 C 0.022494 12 C 0.022496 14 C -0.022162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0864 Y= 0.0003 Z= -0.0383 Tot= 0.0945 N-N= 1.329560642409D+02 E-N=-2.239635380526D+02 KE=-2.079448742432D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.025 -0.034 52.735 -15.607 -0.001 24.007 This type of calculation cannot be archived. One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 10:58:08 2018.