Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11748. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+et h_opt_opt+freq2_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=200,calcall,phase=(11,14)) pm6 geom=connectiv ity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=1,38=1,42=200,44=3,57=2,71=1,101=11,102=14/1,23; 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=10,22=1,26=1,42=200,44=3,71=1,101=11,102=14/23(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=10,22=1,26=1,42=200,44=3,71=1,101=11,102=14/23(-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; -------------------------- buta+eth_opt_opt+freq2_irc -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.29102 1.13003 0. H -2.40242 2.20067 -0.10888 H -2.60773 0.76076 0.9704 C -1.41183 0.42347 -0.79465 H -0.82443 0.93956 -1.5536 C -1.41473 -0.98771 -0.79479 H -0.82978 -1.50608 -1.55406 C -2.29665 -1.69079 0.00002 H -2.6111 -1.32035 0.97074 H -2.41222 -2.761 -0.10896 C -4.12863 0.4137 -0.76389 H -4.65484 0.9709 0.00098 H -3.96398 0.96553 -1.68146 C -4.13115 -0.96809 -0.76349 H -3.96885 -1.52098 -1.68087 H -4.65958 -1.52289 0.00166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291022 1.130031 0.000000 2 1 0 -2.402425 2.200674 -0.108882 3 1 0 -2.607732 0.760762 0.970402 4 6 0 -1.411831 0.423468 -0.794652 5 1 0 -0.824429 0.939560 -1.553603 6 6 0 -1.414732 -0.987710 -0.794785 7 1 0 -0.829776 -1.506084 -1.554060 8 6 0 -2.296651 -1.690794 0.000017 9 1 0 -2.611103 -1.320351 0.970738 10 1 0 -2.412216 -2.761004 -0.108957 11 6 0 -4.128630 0.413697 -0.763892 12 1 0 -4.654843 0.970897 0.000976 13 1 0 -3.963982 0.965530 -1.681459 14 6 0 -4.131148 -0.968093 -0.763489 15 1 0 -3.968850 -1.520984 -1.680874 16 1 0 -4.659581 -1.522887 0.001660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081916 0.000000 3 H 1.085516 1.811174 0.000000 4 C 1.379739 2.147095 2.158556 0.000000 5 H 2.144961 2.483485 3.095600 1.089678 0.000000 6 C 2.425777 3.407608 2.756137 1.411181 2.153748 7 H 3.391083 4.278063 3.830486 2.153755 2.445650 8 C 2.820831 3.894428 2.654910 2.425801 3.391155 9 H 2.655025 3.688732 2.081116 2.756041 3.830365 10 H 3.894446 4.961688 3.688642 3.407611 4.278112 11 C 2.115058 2.569457 2.332672 2.716991 3.437720 12 H 2.369172 2.568620 2.274776 3.383760 4.133977 13 H 2.377638 2.537132 2.985584 2.755673 3.142263 14 C 2.893286 3.668525 2.883767 3.054848 3.898437 15 H 3.559259 4.333080 3.753435 3.332361 3.994729 16 H 3.556409 4.355672 3.219254 3.869146 4.815691 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379789 2.144993 0.000000 9 H 2.158477 3.095517 1.085545 0.000000 10 H 2.147069 2.483398 1.081933 1.811292 0.000000 11 C 3.054528 3.897738 2.892851 2.884225 3.667934 12 H 3.868811 4.815050 3.556075 3.219803 4.355289 13 H 3.331668 3.993539 3.558569 3.753623 4.332181 14 C 2.716667 3.437076 2.114383 2.332845 2.568593 15 H 2.755550 3.141670 2.377074 2.985762 2.536076 16 H 3.383753 4.133758 2.368889 2.275169 2.568233 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.083309 1.818765 0.000000 14 C 1.381792 2.149034 2.146977 0.000000 15 H 2.146946 3.083614 2.486519 1.083339 0.000000 16 H 2.149032 2.493789 3.083661 1.082816 1.818800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3986113 3.8664417 2.4555486 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0457492167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860225131 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.64D-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=5.06D-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=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05763 -0.95265 -0.92624 -0.80595 -0.75185 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51233 Alpha occ. eigenvalues -- -0.50177 -0.46228 -0.46106 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32531 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268513 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865334 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850792 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153821 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862509 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153977 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268362 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850805 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865345 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280338 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862556 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856142 0.000000 0.000000 0.000000 14 C 0.000000 4.280316 0.000000 0.000000 15 H 0.000000 0.000000 0.856142 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.268513 2 H 0.134666 3 H 0.149208 4 C -0.153821 5 H 0.137491 6 C -0.153977 7 H 0.137503 8 C -0.268362 9 H 0.149195 10 H 0.134655 11 C -0.280338 12 H 0.137444 13 H 0.143858 14 C -0.280316 15 H 0.143858 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015361 4 C -0.016329 6 C -0.016474 8 C 0.015488 11 C 0.000963 14 C 0.000991 APT charges: 1 1 C -0.268513 2 H 0.134666 3 H 0.149208 4 C -0.153821 5 H 0.137491 6 C -0.153977 7 H 0.137503 8 C -0.268362 9 H 0.149195 10 H 0.134655 11 C -0.280338 12 H 0.137444 13 H 0.143858 14 C -0.280316 15 H 0.143858 16 H 0.137449 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015361 4 C -0.016329 6 C -0.016474 8 C 0.015488 11 C 0.000963 14 C 0.000991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= 0.0005 Z= 0.1480 Tot= 0.5516 N-N= 1.440457492167D+02 E-N=-2.461416277549D+02 KE=-2.102700317847D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.475 0.012 60.156 -7.643 0.016 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 0.000015437 -0.000018248 -0.000007963 2 1 -0.000007980 -0.000000513 -0.000006686 3 1 0.000006759 -0.000009292 0.000015910 4 6 -0.000002105 -0.000059045 -0.000003644 5 1 -0.000003196 -0.000002805 -0.000000689 6 6 -0.000007920 0.000054162 0.000005992 7 1 0.000004109 0.000003673 0.000004583 8 6 0.000047247 0.000022571 -0.000013589 9 1 -0.000010996 0.000001618 0.000003723 10 1 -0.000010926 0.000001706 0.000004086 11 6 -0.000001101 -0.000046808 0.000007820 12 1 -0.000013743 0.000008499 -0.000000039 13 1 0.000004752 -0.000005869 -0.000001193 14 6 -0.000011185 0.000040893 -0.000000516 15 1 -0.000002150 0.000008796 0.000000739 16 1 -0.000007002 0.000000663 -0.000008534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059045 RMS 0.000017977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 11 14 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2613 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338571 1.405039 0.509402 2 1 0 0.239230 2.477326 0.401586 3 1 0 0.052476 1.044465 1.493335 4 6 0 1.236664 0.697457 -0.282972 5 1 0 1.827680 1.222035 -1.033001 6 6 0 1.233789 -0.702031 -0.283105 7 1 0 1.822344 -1.228910 -1.033444 8 6 0 0.332946 -1.406060 0.509416 9 1 0 0.049085 -1.044439 1.493649 10 1 0 0.229477 -2.477969 0.401524 11 6 0 -1.465575 0.700806 -0.243475 12 1 0 -2.018227 1.248081 0.510549 13 1 0 -1.327133 1.242727 -1.171776 14 6 0 -1.468109 -0.695588 -0.243067 15 1 0 -1.332005 -1.238465 -1.171196 16 1 0 -2.022952 -1.240361 0.511230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082263 0.000000 3 H 1.086272 1.811045 0.000000 4 C 1.391079 2.152075 2.162865 0.000000 5 H 2.151730 2.481323 3.092774 1.089506 0.000000 6 C 2.422649 3.400921 2.757080 1.399491 2.148740 7 H 3.394060 4.278054 3.832138 2.148748 2.450951 8 C 2.811104 3.886013 2.655529 2.422678 3.394136 9 H 2.655651 3.692098 2.088907 2.756978 3.832005 10 H 3.886038 4.955305 3.692008 3.400926 4.278101 11 C 2.077910 2.545288 2.332186 2.702530 3.426450 12 H 2.362019 2.572748 2.301117 3.395170 4.144179 13 H 2.372188 2.540315 3.007565 2.767734 3.157932 14 C 2.871052 3.660324 2.890512 3.042691 3.894034 15 H 3.550119 4.330072 3.772039 3.336884 4.007089 16 H 3.546115 4.353239 3.239191 3.874402 4.824459 6 7 8 9 10 6 C 0.000000 7 H 1.089499 0.000000 8 C 1.391137 2.151768 0.000000 9 H 2.162780 3.092680 1.086306 0.000000 10 H 2.152049 2.481231 1.082283 1.811156 0.000000 11 C 3.042382 3.893362 2.870611 2.890964 3.659759 12 H 3.874072 4.823835 3.545769 3.239740 4.352874 13 H 3.336187 4.005912 3.549414 3.772213 4.329190 14 C 2.702202 3.425815 2.077210 2.332329 2.544440 15 H 2.767628 3.157369 2.371625 3.007732 2.539300 16 H 3.395162 4.143965 2.361718 2.301493 2.572381 11 12 13 14 15 11 C 0.000000 12 H 1.083276 0.000000 13 H 1.083784 1.818752 0.000000 14 C 1.396397 2.156019 2.153936 0.000000 15 H 2.153899 3.079298 2.481196 1.083818 0.000000 16 H 2.156010 2.488447 3.079350 1.083324 1.818782 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4144174 3.9048966 2.4735633 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1632045582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_irc.chk" B after Tr= 5.001468 0.528817 0.971812 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) = 0.111551868071 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015800389 -0.003657925 -0.003222678 2 1 -0.000266492 -0.000204834 -0.000180754 3 1 0.001157492 0.000411849 0.000494951 4 6 0.002123209 -0.005760822 -0.002614098 5 1 0.000438255 0.000177426 0.000566865 6 6 0.002140923 0.005747071 -0.002604182 7 1 0.000446156 -0.000178627 0.000573062 8 6 -0.015764680 0.003723729 -0.003230543 9 1 0.001137475 -0.000424429 0.000480953 10 1 -0.000266816 0.000206581 -0.000169049 11 6 0.014009477 0.008087068 0.005664694 12 1 -0.000813781 -0.000313830 -0.000482736 13 1 -0.000853109 -0.000324845 -0.000223959 14 6 0.013977345 -0.008145519 0.005661027 15 1 -0.000859646 0.000331389 -0.000222047 16 1 -0.000805420 0.000325719 -0.000491505 ------------------------------------------------------------------- Cartesian Forces: Max 0.015800389 RMS 0.005064810 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 = 0.000020144 at pt 45 Maximum DWI gradient std dev = 0.028325078 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.26127 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321288 1.401026 0.505609 2 1 0 0.236216 2.475034 0.399357 3 1 0 0.067383 1.049448 1.501999 4 6 0 1.238929 0.691253 -0.285781 5 1 0 1.834031 1.224783 -1.025696 6 6 0 1.236086 -0.695838 -0.285902 7 1 0 1.828798 -1.231686 -1.026052 8 6 0 0.315695 -1.401986 0.505617 9 1 0 0.063765 -1.049507 1.502208 10 1 0 0.226508 -2.475683 0.399399 11 6 0 -1.450138 0.709430 -0.237192 12 1 0 -2.030221 1.244819 0.505079 13 1 0 -1.338467 1.239376 -1.176230 14 6 0 -1.452712 -0.704263 -0.236797 15 1 0 -1.343405 -1.235052 -1.175670 16 1 0 -2.034918 -1.237023 0.505742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082599 0.000000 3 H 1.086677 1.810143 0.000000 4 C 1.404330 2.157944 2.167252 0.000000 5 H 2.159710 2.479297 3.088855 1.089163 0.000000 6 C 2.420781 3.394665 2.758347 1.387094 2.143273 7 H 3.398491 4.278770 3.833692 2.143277 2.456475 8 C 2.803017 3.879290 2.657812 2.420810 3.398556 9 H 2.657939 3.697081 2.098958 2.758289 3.833606 10 H 3.879322 4.950727 3.696971 3.394695 4.278841 11 C 2.041570 2.523161 2.333081 2.689567 3.416590 12 H 2.356692 2.580958 2.330657 3.408701 4.156455 13 H 2.368439 2.547342 3.030742 2.781423 3.176101 14 C 2.851400 3.655831 2.899931 3.032292 3.891819 15 H 3.542147 4.329047 3.791988 3.342305 4.021116 16 H 3.537091 4.353015 3.261924 3.881086 4.834724 6 7 8 9 10 6 C 0.000000 7 H 1.089157 0.000000 8 C 1.404374 2.159743 0.000000 9 H 2.167200 3.088790 1.086694 0.000000 10 H 2.157947 2.479269 1.082618 1.810152 0.000000 11 C 3.031988 3.891227 2.850967 2.900220 3.655316 12 H 3.880794 4.834197 3.536792 3.262357 4.352715 13 H 3.341566 4.019984 3.541421 3.792001 4.328212 14 C 2.689259 3.416051 2.040897 2.333031 2.522390 15 H 2.781405 3.175731 2.367954 3.030772 2.546494 16 H 3.408673 4.156287 2.356395 2.330789 2.580626 11 12 13 14 15 11 C 0.000000 12 H 1.083561 0.000000 13 H 1.084023 1.818063 0.000000 14 C 1.413695 2.163982 2.161786 0.000000 15 H 2.161745 3.073499 2.474433 1.084051 0.000000 16 H 2.163932 2.481847 3.073537 1.083588 1.818059 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4255844 3.9385945 2.4886340 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2400160790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_irc.chk" B after Tr= -0.000209 0.000000 0.000162 Rot= 1.000000 0.000001 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.107297053629 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.62D-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=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032910604 -0.007813663 -0.007418934 2 1 -0.000498021 -0.000408464 -0.000363219 3 1 0.002360019 0.000864184 0.001120085 4 6 0.004014245 -0.010463700 -0.005173652 5 1 0.001040728 0.000449956 0.001251097 6 6 0.004065236 0.010445468 -0.005163956 7 1 0.001045486 -0.000454659 0.001256581 8 6 -0.032883695 0.007932536 -0.007425661 9 1 0.002347562 -0.000872621 0.001116681 10 1 -0.000490955 0.000408656 -0.000358632 11 6 0.029506005 0.016206723 0.012088409 12 1 -0.001765137 -0.000641550 -0.000963451 13 1 -0.001756929 -0.000634924 -0.000541819 14 6 0.029446731 -0.016309889 0.012083184 15 1 -0.001758759 0.000643473 -0.000542498 16 1 -0.001761912 0.000648473 -0.000964214 ------------------------------------------------------------------- Cartesian Forces: Max 0.032910604 RMS 0.010508123 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 = 0.000013472 at pt 17 Maximum DWI gradient std dev = 0.010503165 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 0.52251 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303908 1.396955 0.501583 2 1 0 0.233145 2.472681 0.397108 3 1 0 0.081918 1.054729 1.509544 4 6 0 1.241020 0.685890 -0.288511 5 1 0 1.840960 1.227831 -1.017684 6 6 0 1.238203 -0.690485 -0.288628 7 1 0 1.835750 -1.234765 -1.018012 8 6 0 0.298329 -1.397852 0.501589 9 1 0 0.078236 -1.054842 1.509726 10 1 0 0.223478 -2.473329 0.397175 11 6 0 -1.434526 0.717922 -0.230759 12 1 0 -2.041649 1.240969 0.499411 13 1 0 -1.349325 1.235540 -1.180033 14 6 0 -1.437131 -0.712810 -0.230366 15 1 0 -1.354271 -1.231165 -1.179478 16 1 0 -2.046326 -1.233130 0.500070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083102 0.000000 3 H 1.087375 1.808583 0.000000 4 C 1.417054 2.162986 2.170844 0.000000 5 H 2.167788 2.477167 3.084003 1.088724 0.000000 6 C 2.419658 3.389099 2.759744 1.376378 2.138872 7 H 3.403184 4.279727 3.834872 2.138876 2.462601 8 C 2.794812 3.872492 2.660443 2.419691 3.403250 9 H 2.660562 3.702072 2.109574 2.759687 3.834787 10 H 3.872527 4.946020 3.701972 3.389133 4.279796 11 C 2.004884 2.500904 2.332744 2.676361 3.407061 12 H 2.350738 2.588874 2.358938 3.421236 4.168501 13 H 2.363698 2.553841 3.052045 2.794068 3.194423 14 C 2.831620 3.651151 2.908434 3.021959 3.889966 15 H 3.533064 4.327123 3.810353 3.347306 4.035138 16 H 3.527172 4.351968 3.283711 3.887305 4.844677 6 7 8 9 10 6 C 0.000000 7 H 1.088717 0.000000 8 C 1.417100 2.167821 0.000000 9 H 2.170796 3.083940 1.087399 0.000000 10 H 2.162990 2.477139 1.083123 1.808582 0.000000 11 C 3.021661 3.889404 2.831187 2.908682 3.650666 12 H 3.887023 4.844178 3.526879 3.284113 4.351697 13 H 3.346562 4.034026 3.532332 3.810326 4.326315 14 C 2.676061 3.406548 2.004210 2.332647 2.500171 15 H 2.794078 3.194107 2.363230 3.052046 2.553056 16 H 3.421204 4.168343 2.350434 2.359015 2.588569 11 12 13 14 15 11 C 0.000000 12 H 1.084124 0.000000 13 H 1.084578 1.816556 0.000000 14 C 1.430735 2.171467 2.169250 0.000000 15 H 2.169205 3.066367 2.466711 1.084607 0.000000 16 H 2.171409 2.474104 3.066413 1.084153 1.816542 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4368582 3.9734236 2.5035287 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3264797799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_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) = 0.100377642952 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.27D-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=5.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.71D-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=1.84D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046284638 -0.011354640 -0.011342297 2 1 -0.000740005 -0.000573862 -0.000535110 3 1 0.003179023 0.001226916 0.001422636 4 6 0.004954422 -0.012423727 -0.006890444 5 1 0.001585221 0.000711212 0.001894606 6 6 0.005013030 0.012401213 -0.006880506 7 1 0.001588926 -0.000718498 0.001899693 8 6 -0.046247304 0.011522522 -0.011346157 9 1 0.003166641 -0.001238844 0.001416868 10 1 -0.000730810 0.000574701 -0.000530632 11 6 0.041986557 0.021867800 0.017453446 12 1 -0.002376994 -0.000972432 -0.001339790 13 1 -0.002314070 -0.000960626 -0.000665047 14 6 0.041906276 -0.022014289 0.017449259 15 1 -0.002314380 0.000971444 -0.000665961 16 1 -0.002371894 0.000981109 -0.001340564 ------------------------------------------------------------------- Cartesian Forces: Max 0.046284638 RMS 0.014731446 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 = 0.000021082 at pt 28 Maximum DWI gradient std dev = 0.006502861 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.78376 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286432 1.392609 0.497105 2 1 0 0.229595 2.470113 0.394594 3 1 0 0.095706 1.060116 1.515825 4 6 0 1.242758 0.681537 -0.291040 5 1 0 1.848344 1.231211 -1.008912 6 6 0 1.239960 -0.686140 -0.291152 7 1 0 1.843147 -1.238179 -1.009220 8 6 0 0.280868 -1.393443 0.497110 9 1 0 0.091973 -1.060282 1.515982 10 1 0 0.219967 -2.470756 0.394679 11 6 0 -1.418560 0.725965 -0.224076 12 1 0 -2.052115 1.236578 0.493674 13 1 0 -1.359236 1.231183 -1.182980 14 6 0 -1.421195 -0.720908 -0.223685 15 1 0 -1.364181 -1.226762 -1.182429 16 1 0 -2.056768 -1.228701 0.494330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083861 0.000000 3 H 1.088448 1.806427 0.000000 4 C 1.428759 2.166933 2.173433 0.000000 5 H 2.175708 2.474885 3.078199 1.088217 0.000000 6 C 2.419041 3.384231 2.761140 1.367679 2.135777 7 H 3.407847 4.280850 3.835566 2.135781 2.469396 8 C 2.786057 3.865256 2.663084 2.419081 3.407916 9 H 2.663193 3.706769 2.120401 2.761080 3.835475 10 H 3.865294 4.940879 3.706679 3.384267 4.280916 11 C 1.967616 2.478149 2.330648 2.662531 3.397632 12 H 2.343749 2.595693 2.385176 3.432205 4.179877 13 H 2.357322 2.558920 3.070777 2.805003 3.212300 14 C 2.811135 3.645544 2.915293 3.011317 3.888089 15 H 3.522280 4.323657 3.826442 3.351464 4.048710 16 H 3.515943 4.349555 3.303828 3.892645 4.853947 6 7 8 9 10 6 C 0.000000 7 H 1.088211 0.000000 8 C 1.428808 2.175741 0.000000 9 H 2.173383 3.078133 1.088476 0.000000 10 H 2.166935 2.474851 1.083885 1.806417 0.000000 11 C 3.011025 3.887550 2.810703 2.915508 3.645087 12 H 3.892371 4.853471 3.515655 3.304208 4.349309 13 H 3.350717 4.047616 3.521548 3.826384 4.322875 14 C 2.662238 3.397140 1.966944 2.330514 2.477450 15 H 2.805031 3.212022 2.356867 3.070753 2.558187 16 H 3.432167 4.179723 2.343435 2.385209 2.595410 11 12 13 14 15 11 C 0.000000 12 H 1.085027 0.000000 13 H 1.085477 1.814188 0.000000 14 C 1.446875 2.178168 2.175947 0.000000 15 H 2.175899 3.057878 2.457949 1.085509 0.000000 16 H 2.178104 2.465284 3.057932 1.085059 1.814167 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4495449 4.0106781 2.5188862 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4341326084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_irc.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.916040677687E-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=6.27D-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=7.87D-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 -0.054831351 -0.014159286 -0.014761156 2 1 -0.001011472 -0.000721584 -0.000703855 3 1 0.003511094 0.001448996 0.001371792 4 6 0.004782593 -0.011858156 -0.007535764 5 1 0.001975992 0.000922799 0.002425422 6 6 0.004837975 0.011835387 -0.007525871 7 1 0.001978509 -0.000931781 0.002430172 8 6 -0.054779466 0.014356396 -0.014763052 9 1 0.003497984 -0.001462018 0.001365734 10 1 -0.001000982 0.000723292 -0.000699383 11 6 0.050546891 0.024385190 0.021341139 12 1 -0.002535130 -0.001265234 -0.001562359 13 1 -0.002449361 -0.001248232 -0.000576919 14 6 0.050453313 -0.024559871 0.021334927 15 1 -0.002448239 0.001259924 -0.000577743 16 1 -0.002528351 0.001274179 -0.001563082 ------------------------------------------------------------------- Cartesian Forces: Max 0.054831351 RMS 0.017436630 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 = 0.000018824 at pt 45 Maximum DWI gradient std dev = 0.004530705 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.04501 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268913 1.387979 0.492151 2 1 0 0.225414 2.467309 0.391744 3 1 0 0.108449 1.065494 1.520724 4 6 0 1.244110 0.678113 -0.293345 5 1 0 1.856049 1.234891 -0.999394 6 6 0 1.241329 -0.682722 -0.293454 7 1 0 1.850859 -1.241895 -0.999686 8 6 0 0.263367 -1.388750 0.492156 9 1 0 0.104668 -1.065707 1.520858 10 1 0 0.215826 -2.467944 0.391845 11 6 0 -1.402262 0.733480 -0.217146 12 1 0 -2.061307 1.231699 0.488012 13 1 0 -1.367920 1.226349 -1.184977 14 6 0 -1.404926 -0.728479 -0.216757 15 1 0 -1.372859 -1.221886 -1.184430 16 1 0 -2.065933 -1.223789 0.488665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084863 0.000000 3 H 1.089820 1.803707 0.000000 4 C 1.439417 2.169864 2.175003 0.000000 5 H 2.183379 2.472466 3.071449 1.087648 0.000000 6 C 2.418795 3.379981 2.762412 1.360838 2.133887 7 H 3.412384 4.282095 3.835688 2.133891 2.476791 8 C 2.776734 3.857553 2.665570 2.418841 3.412455 9 H 2.665668 3.711021 2.131204 2.762348 3.835591 10 H 3.857592 4.935262 3.710941 3.380019 4.282157 11 C 1.929844 2.454840 2.326515 2.648047 3.388202 12 H 2.335458 2.600979 2.408725 3.441330 4.190234 13 H 2.349065 2.562176 3.086480 2.813942 3.229317 14 C 2.789925 3.638866 2.920186 3.000293 3.886040 15 H 3.509662 4.318444 3.839822 3.354482 4.061507 16 H 3.503263 4.345558 3.321732 3.896814 4.862240 6 7 8 9 10 6 C 0.000000 7 H 1.087641 0.000000 8 C 1.439468 2.183412 0.000000 9 H 2.174949 3.071379 1.089849 0.000000 10 H 2.169863 2.472426 1.084888 1.803689 0.000000 11 C 3.000004 3.885520 2.789496 2.920371 3.638433 12 H 3.896549 4.861785 3.502981 3.322091 4.345335 13 H 3.353736 4.060431 3.508934 3.839737 4.317687 14 C 2.647762 3.387730 1.929176 2.326350 2.454175 15 H 2.813985 3.229069 2.348621 3.086431 2.561489 16 H 3.441286 4.190081 2.335137 2.408718 2.600716 11 12 13 14 15 11 C 0.000000 12 H 1.086191 0.000000 13 H 1.086644 1.810996 0.000000 14 C 1.461962 2.183994 2.181782 0.000000 15 H 2.181733 3.048130 2.448240 1.086678 0.000000 16 H 2.183926 2.455492 3.048193 1.086224 1.810967 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4640167 4.0506656 2.5348657 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5667304282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_irc.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.817273857217E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-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 -0.059552458 -0.016245767 -0.017604743 2 1 -0.001291906 -0.000845331 -0.000865764 3 1 0.003472258 0.001548265 0.001107976 4 6 0.003900427 -0.010040234 -0.007440273 5 1 0.002220633 0.001080363 0.002842669 6 6 0.003947855 0.010020091 -0.007430604 7 1 0.002222070 -0.001090370 0.002847002 8 6 -0.059484854 0.016456531 -0.017603664 9 1 0.003458741 -0.001560883 0.001102105 10 1 -0.001280624 0.000848001 -0.000861366 11 6 0.055880833 0.024627980 0.023965726 12 1 -0.002364943 -0.001493527 -0.001641279 13 1 -0.002276426 -0.001473360 -0.000365345 14 6 0.055779406 -0.024818078 0.023955625 15 1 -0.002274031 0.001484720 -0.000366174 16 1 -0.002356979 0.001501599 -0.001641891 ------------------------------------------------------------------- Cartesian Forces: Max 0.059552458 RMS 0.018978470 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 = 0.000014003 at pt 45 Maximum DWI gradient std dev = 0.003304338 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30625 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251404 1.383092 0.486732 2 1 0 0.220520 2.464274 0.388512 3 1 0 0.119931 1.070773 1.524216 4 6 0 1.245073 0.675480 -0.295427 5 1 0 1.863969 1.238829 -0.989132 6 6 0 1.242305 -0.680095 -0.295534 7 1 0 1.858783 -1.245868 -0.989409 8 6 0 0.245880 -1.383802 0.486738 9 1 0 0.116104 -1.071027 1.524330 10 1 0 0.210971 -2.464898 0.388628 11 6 0 -1.385679 0.740437 -0.209985 12 1 0 -2.069030 1.226403 0.482569 13 1 0 -1.375187 1.221102 -1.186010 14 6 0 -1.388374 -0.735492 -0.209599 15 1 0 -1.380117 -1.216601 -1.185466 16 1 0 -2.073628 -1.218467 0.483220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086074 0.000000 3 H 1.091422 1.800496 0.000000 4 C 1.449091 2.171926 2.175615 0.000000 5 H 2.190742 2.469927 3.063793 1.087024 0.000000 6 C 2.418794 3.376243 2.763467 1.355578 2.133030 7 H 3.416736 4.283424 3.835198 2.133033 2.484703 8 C 2.766899 3.849412 2.667801 2.418845 3.416811 9 H 2.667886 3.714746 2.141804 2.763399 3.835096 10 H 3.849453 4.929181 3.714677 3.376282 4.283483 11 C 1.891682 2.430984 2.320224 2.632941 3.378710 12 H 2.325722 2.604459 2.429156 3.448488 4.199350 13 H 2.338826 2.563372 3.098920 2.820746 3.245183 14 C 2.768058 3.631085 2.922960 2.988855 3.883730 15 H 3.495212 4.311413 3.850273 3.356153 4.073301 16 H 3.489111 4.339892 3.337064 3.899629 4.869374 6 7 8 9 10 6 C 0.000000 7 H 1.087018 0.000000 8 C 1.449142 2.190774 0.000000 9 H 2.175560 3.063721 1.091452 0.000000 10 H 2.171923 2.469880 1.086101 1.800471 0.000000 11 C 2.988567 3.883226 2.767634 2.923116 3.630676 12 H 3.899373 4.868938 3.488838 3.337403 4.339693 13 H 3.355408 4.072242 3.494491 3.850162 4.310682 14 C 2.632665 3.378256 1.891025 2.320032 2.430355 15 H 2.820800 3.244960 2.338394 3.098849 2.562728 16 H 3.448436 4.199196 2.325396 2.429110 2.604214 11 12 13 14 15 11 C 0.000000 12 H 1.087548 0.000000 13 H 1.088014 1.807098 0.000000 14 C 1.475932 2.188931 2.186736 0.000000 15 H 2.186686 3.037303 2.437708 1.088049 0.000000 16 H 2.188861 2.444875 3.037375 1.087583 1.807062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4804556 4.0934833 2.5515337 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7260051095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_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) = 0.712837457321E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 -0.061515276 -0.017625698 -0.019819941 2 1 -0.001555639 -0.000936646 -0.001014479 3 1 0.003196948 0.001559237 0.000750044 4 6 0.002700529 -0.007937142 -0.006945067 5 1 0.002349254 0.001187514 0.003163406 6 6 0.002739420 0.007920975 -0.006935728 7 1 0.002349794 -0.001198012 0.003167284 8 6 -0.061431944 0.017838883 -0.019814858 9 1 0.003183478 -0.001570549 0.000744709 10 1 -0.001543951 0.000940212 -0.001010215 11 6 0.058734308 0.023518729 0.025580626 12 1 -0.002002961 -0.001651538 -0.001606840 13 1 -0.001920446 -0.001632416 -0.000108061 14 6 0.058627919 -0.023714411 0.025565483 15 1 -0.001917077 0.001642726 -0.000109016 16 1 -0.001994356 0.001658138 -0.001607347 ------------------------------------------------------------------- Cartesian Forces: Max 0.061515276 RMS 0.019695573 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 = 0.000010188 at pt 45 Maximum DWI gradient std dev = 0.002476083 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.56749 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233954 1.377994 0.480872 2 1 0 0.214882 2.461039 0.384863 3 1 0 0.130037 1.075902 1.526357 4 6 0 1.245662 0.673483 -0.297300 5 1 0 1.872030 1.242985 -0.978113 6 6 0 1.242903 -0.678102 -0.297404 7 1 0 1.866844 -1.250060 -0.978379 8 6 0 0.228455 -1.378644 0.480880 9 1 0 0.126166 -1.076191 1.526454 10 1 0 0.205373 -2.461650 0.384993 11 6 0 -1.368871 0.746839 -0.202614 12 1 0 -2.075201 1.220769 0.477469 13 1 0 -1.380952 1.215503 -1.186128 14 6 0 -1.371596 -0.741949 -0.202233 15 1 0 -1.385869 -1.210970 -1.185587 16 1 0 -2.079770 -1.212813 0.478118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087459 0.000000 3 H 1.093205 1.796890 0.000000 4 C 1.457889 2.173294 2.175381 0.000000 5 H 2.197762 2.467286 3.055295 1.086359 0.000000 6 C 2.418930 3.372910 2.764255 1.351588 2.133012 7 H 3.420878 4.284817 3.834096 2.133015 2.493050 8 C 2.756644 3.840907 2.669739 2.418987 3.420956 9 H 2.669809 3.717942 2.152096 2.764183 3.833989 10 H 3.840948 4.922698 3.717884 3.372949 4.284872 11 C 1.853256 2.406633 2.311785 2.617275 3.369124 12 H 2.314504 2.606017 2.446268 3.453681 4.207118 13 H 2.326631 2.562432 3.108079 2.825402 3.259742 14 C 2.745648 3.622254 2.923612 2.976999 3.881116 15 H 3.479030 4.302600 3.857771 3.356363 4.083975 16 H 3.473559 4.332587 3.349667 3.901011 4.875272 6 7 8 9 10 6 C 0.000000 7 H 1.086354 0.000000 8 C 1.457940 2.197792 0.000000 9 H 2.175324 3.055221 1.093236 0.000000 10 H 2.173288 2.467230 1.087488 1.796860 0.000000 11 C 2.976710 3.880627 2.745231 2.923738 3.621868 12 H 3.900763 4.874854 3.473297 3.349987 4.332411 13 H 3.355620 4.082932 3.478320 3.857637 4.301896 14 C 2.617010 3.368690 1.852617 2.311573 2.406042 15 H 2.825466 3.259541 2.326214 3.107987 2.561830 16 H 3.453622 4.206962 2.314176 2.446186 2.605790 11 12 13 14 15 11 C 0.000000 12 H 1.089047 0.000000 13 H 1.089538 1.802655 0.000000 14 C 1.488790 2.193015 2.190834 0.000000 15 H 2.190786 3.025606 2.426479 1.089573 0.000000 16 H 2.192945 2.433587 3.025687 1.089083 1.802614 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4989002 4.1390871 2.5688902 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9121301060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_irc.chk" B after Tr= 0.000027 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) = 0.606527628859E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-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 -0.061410849 -0.018314376 -0.021374342 2 1 -0.001781706 -0.000990425 -0.001145448 3 1 0.002788178 0.001512730 0.000374601 4 6 0.001427815 -0.006020440 -0.006263155 5 1 0.002389111 0.001249494 0.003402589 6 6 0.001459501 0.006008621 -0.006254178 7 1 0.002388977 -0.001260077 0.003405984 8 6 -0.061312495 0.018521583 -0.021364337 9 1 0.002775210 -0.001522289 0.000370050 10 1 -0.001769916 0.000994728 -0.001141345 11 6 0.059599459 0.021650353 0.026350886 12 1 -0.001550583 -0.001742406 -0.001489158 13 1 -0.001477135 -0.001730352 0.000144298 14 6 0.059489436 -0.021843768 0.026330019 15 1 -0.001473143 0.001739295 0.000143114 16 1 -0.001541859 0.001747330 -0.001489577 ------------------------------------------------------------------- Cartesian Forces: Max 0.061410849 RMS 0.019788710 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= -0.0038914990 Current lowest Hessian eigenvalue = 0.0003086461 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007934 at pt 45 Maximum DWI gradient std dev = 0.001967447 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.82874 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216603 1.372742 0.474606 2 1 0 0.208505 2.457650 0.380766 3 1 0 0.138735 1.080869 1.527249 4 6 0 1.245896 0.671974 -0.298981 5 1 0 1.880191 1.247328 -0.966298 6 6 0 1.243145 -0.676596 -0.299083 7 1 0 1.875003 -1.254439 -0.966553 8 6 0 0.211134 -1.373335 0.474617 9 1 0 0.134821 -1.081188 1.527332 10 1 0 0.199035 -2.458246 0.380910 11 6 0 -1.351893 0.752703 -0.195056 12 1 0 -2.079825 1.214864 0.472808 13 1 0 -1.385212 1.209599 -1.185417 14 6 0 -1.354650 -0.747868 -0.194683 15 1 0 -1.390115 -1.205038 -1.184881 16 1 0 -2.084365 -1.206893 0.473456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088989 0.000000 3 H 1.095131 1.792991 0.000000 4 C 1.465932 2.174138 2.174424 0.000000 5 H 2.204417 2.464548 3.046006 1.085667 0.000000 6 C 2.419126 3.369892 2.764760 1.348573 2.133655 7 H 3.424808 4.286267 3.832407 2.133658 2.501772 8 C 2.746082 3.832134 2.671403 2.419189 3.424888 9 H 2.671459 3.720674 2.162061 2.764685 3.832296 10 H 3.832174 4.915905 3.720627 3.369933 4.286319 11 C 1.814683 2.381860 2.301304 2.601120 3.359440 12 H 2.301849 2.605656 2.460042 3.456994 4.213526 13 H 2.312597 2.559393 3.114088 2.827991 3.272964 14 C 2.722824 3.612470 2.922247 2.964738 3.878195 15 H 3.461270 4.292099 3.862435 3.355078 4.093505 16 H 3.456728 4.323739 3.359540 3.900954 4.879938 6 7 8 9 10 6 C 0.000000 7 H 1.085662 0.000000 8 C 1.465982 2.204443 0.000000 9 H 2.174366 3.045934 1.095162 0.000000 10 H 2.174128 2.464483 1.089018 1.792957 0.000000 11 C 2.964446 3.877717 2.722417 2.922344 3.612106 12 H 3.900714 4.879537 3.456482 3.359841 4.323585 13 H 3.354337 4.092479 3.460575 3.862280 4.291422 14 C 2.600869 3.359027 1.814071 2.301078 2.381311 15 H 2.828065 3.272783 2.312198 3.113979 2.558835 16 H 3.456929 4.213370 2.301526 2.459927 2.605449 11 12 13 14 15 11 C 0.000000 12 H 1.090651 0.000000 13 H 1.091182 1.797839 0.000000 14 C 1.500574 2.196300 2.194120 0.000000 15 H 2.194075 3.013230 2.414642 1.091217 0.000000 16 H 2.196233 2.421761 3.013322 1.090686 1.797795 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5192881 4.1873544 2.5868894 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1242882594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_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) = 0.501295091841E-01 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-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 -0.059612501 -0.018323090 -0.022241371 2 1 -0.001954588 -0.001003577 -0.001255678 3 1 0.002318411 0.001432833 0.000027387 4 6 0.000216936 -0.004446594 -0.005506981 5 1 0.002360743 0.001271267 0.003568941 6 6 0.000243405 0.004438926 -0.005498368 7 1 0.002360168 -0.001281609 0.003571848 8 6 -0.059500486 0.018517587 -0.022225734 9 1 0.002306340 -0.001440492 0.000023794 10 1 -0.001942964 0.001008379 -0.001251761 11 6 0.058743779 0.019345359 0.026360319 12 1 -0.001077129 -0.001772239 -0.001313694 13 1 -0.001014258 -0.001774494 0.000361718 14 6 0.058630884 -0.019529786 0.026333478 15 1 -0.001009993 0.001781968 0.000360181 16 1 -0.001068746 0.001775561 -0.001314080 ------------------------------------------------------------------- Cartesian Forces: Max 0.059612501 RMS 0.019355205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006794 at pt 67 Maximum DWI gradient std dev = 0.001660692 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.08999 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199388 1.367397 0.467962 2 1 0 0.201400 2.454161 0.376174 3 1 0 0.146057 1.085708 1.527013 4 6 0 1.245796 0.670830 -0.300494 5 1 0 1.888453 1.251843 -0.953601 6 6 0 1.243053 -0.675453 -0.300593 7 1 0 1.883263 -1.258990 -0.953846 8 6 0 0.193954 -1.367934 0.467979 9 1 0 0.142102 -1.086051 1.527084 10 1 0 0.191971 -2.454740 0.376331 11 6 0 -1.334797 0.758053 -0.187332 12 1 0 -2.082963 1.208730 0.468657 13 1 0 -1.388025 1.203404 -1.183982 14 6 0 -1.337588 -0.753270 -0.186967 15 1 0 -1.392914 -1.198819 -1.183452 16 1 0 -2.087475 -1.200750 0.469304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090635 0.000000 3 H 1.097170 1.788899 0.000000 4 C 1.473330 2.174606 2.172863 0.000000 5 H 2.210686 2.461709 3.035950 1.084957 0.000000 6 C 2.419329 3.367126 2.765002 1.346286 2.134814 7 H 3.428539 4.287786 3.830164 2.134816 2.510839 8 C 2.735336 3.823205 2.672865 2.419397 3.428622 9 H 2.672906 3.723064 2.171762 2.764925 3.830050 10 H 3.823242 4.908910 3.723030 3.367169 4.287835 11 C 1.776072 2.356740 2.288944 2.584545 3.349677 12 H 2.287860 2.603453 2.470583 3.458551 4.218628 13 H 2.296888 2.554360 3.117171 2.828639 3.284924 14 C 2.699714 3.601837 2.919036 2.952088 3.874990 15 H 3.442101 4.280016 3.864469 3.352312 4.101944 16 H 3.438767 4.313467 3.366794 3.899500 4.883428 6 7 8 9 10 6 C 0.000000 7 H 1.084953 0.000000 8 C 1.473378 2.210706 0.000000 9 H 2.172807 3.035879 1.097201 0.000000 10 H 2.174594 2.461637 1.090665 1.788863 0.000000 11 C 2.951793 3.874521 2.699321 2.919105 3.601497 12 H 3.899267 4.883043 3.438540 3.367077 4.313336 13 H 3.351575 4.100935 3.441426 3.864295 4.279367 14 C 2.584313 3.349288 1.775496 2.288711 2.356238 15 H 2.828723 3.284763 2.296514 3.117050 2.553845 16 H 3.458482 4.218472 2.287547 2.470440 2.603270 11 12 13 14 15 11 C 0.000000 12 H 1.092330 0.000000 13 H 1.092924 1.792815 0.000000 14 C 1.511326 2.198835 2.196624 0.000000 15 H 2.196584 3.000321 2.402228 1.092958 0.000000 16 H 2.198774 2.409484 3.000423 1.092365 1.792769 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5415022 4.2381379 2.6054600 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3611841492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_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) = 0.399726558277E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.00D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.87D-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 -0.056282259 -0.017648394 -0.022386747 2 1 -0.002062716 -0.000973848 -0.001343075 3 1 0.001837887 0.001337732 -0.000264988 4 6 -0.000857689 -0.003220929 -0.004729797 5 1 0.002278601 0.001256186 0.003665218 6 6 -0.000834455 0.003216891 -0.004721516 7 1 0.002277828 -0.001266022 0.003667638 8 6 -0.056158832 0.017824390 -0.022365122 9 1 0.001827037 -0.001343554 -0.000267525 10 1 -0.002051503 0.000978886 -0.001339363 11 6 0.056272726 0.016758734 0.025633643 12 1 -0.000629198 -0.001747228 -0.001100867 13 1 -0.000579047 -0.001771433 0.000527335 14 6 0.056157976 -0.016928206 0.025601014 15 1 -0.000574817 0.001777592 0.000525413 16 1 -0.000621539 0.001749201 -0.001101262 ------------------------------------------------------------------- Cartesian Forces: Max 0.056282259 RMS 0.018428252 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 = 0.000006508 at pt 29 Maximum DWI gradient std dev = 0.001488920 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.35126 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182344 1.362027 0.460962 2 1 0 0.193569 2.450636 0.371002 3 1 0 0.152083 1.090501 1.525771 4 6 0 1.245378 0.669953 -0.301858 5 1 0 1.896864 1.256534 -0.939867 6 6 0 1.242642 -0.674577 -0.301954 7 1 0 1.891671 -1.263717 -0.940104 8 6 0 0.176951 -1.362513 0.460987 9 1 0 0.148091 -1.090862 1.525833 10 1 0 0.184181 -2.451196 0.371173 11 6 0 -1.317627 0.762900 -0.179455 12 1 0 -2.084708 1.202384 0.465073 13 1 0 -1.389487 1.196897 -1.181929 14 6 0 -1.320454 -0.758168 -0.179101 15 1 0 -1.394361 -1.192291 -1.181407 16 1 0 -2.089193 -1.194397 0.465718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092378 0.000000 3 H 1.099299 1.784707 0.000000 4 C 1.480169 2.174827 2.170801 0.000000 5 H 2.216535 2.458754 3.025094 1.084236 0.000000 6 C 2.419510 3.364578 2.765031 1.344533 2.136383 7 H 3.432101 4.289402 3.827407 2.136383 2.520257 8 C 2.724545 3.814247 2.674258 2.419584 3.432186 9 H 2.674283 3.725307 2.181367 2.764953 3.827290 10 H 3.814281 4.901842 3.725285 3.364622 4.289449 11 C 1.737527 2.331345 2.274899 2.567609 3.339888 12 H 2.272670 2.599524 2.478070 3.458488 4.222523 13 H 2.279695 2.547454 3.117594 2.827491 3.295793 14 C 2.676436 3.590446 2.914194 2.939063 3.871553 15 H 3.421683 4.266428 3.864122 3.348101 4.109409 16 H 3.419826 4.301888 3.371616 3.896709 4.885835 6 7 8 9 10 6 C 0.000000 7 H 1.084232 0.000000 8 C 1.480213 2.216547 0.000000 9 H 2.170747 3.025028 1.099329 0.000000 10 H 2.174814 2.458674 1.092406 1.784671 0.000000 11 C 2.938762 3.871093 2.676062 2.914236 3.590130 12 H 3.896482 4.885465 3.419622 3.371882 4.301782 13 H 3.347368 4.108418 3.421034 3.863931 4.265811 14 C 2.567400 3.339529 1.736999 2.274667 2.330896 15 H 2.827587 3.295653 2.279353 3.117466 2.546986 16 H 3.458418 4.222371 2.272376 2.477903 2.599367 11 12 13 14 15 11 C 0.000000 12 H 1.094064 0.000000 13 H 1.094747 1.787729 0.000000 14 C 1.521070 2.200638 2.198342 0.000000 15 H 2.198310 2.986962 2.389193 1.094779 0.000000 16 H 2.200585 2.396786 2.987075 1.094096 1.787684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5654003 4.2912974 2.6245137 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6213678936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_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) = 0.304340372024E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051446533 -0.016267012 -0.021762194 2 1 -0.002096554 -0.000899021 -0.001405875 3 1 0.001381815 0.001241121 -0.000487258 4 6 -0.001748909 -0.002290907 -0.003951739 5 1 0.002152301 0.001205247 0.003688412 6 6 -0.001727186 0.002289769 -0.003943730 7 1 0.002151583 -0.001214348 0.003690357 8 6 -0.051315333 0.016419327 -0.021734819 9 1 0.001372427 -0.001245310 -0.000488715 10 1 -0.002086005 0.000904018 -0.001402394 11 6 0.052176518 0.013950288 0.024153630 12 1 -0.000238657 -0.001671759 -0.000866463 13 1 -0.000204675 -0.001725231 0.000631981 14 6 0.052061957 -0.014099267 0.024116038 15 1 -0.000200727 0.001730332 0.000629675 16 1 -0.000232022 0.001672751 -0.000866906 ------------------------------------------------------------------- Cartesian Forces: Max 0.052176518 RMS 0.017001395 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 = 0.000006748 at pt 29 Maximum DWI gradient std dev = 0.001431048 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.61252 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165515 1.356718 0.453610 2 1 0 0.184974 2.447155 0.365100 3 1 0 0.156928 1.095400 1.523627 4 6 0 1.244643 0.669271 -0.303087 5 1 0 1.905541 1.261426 -0.924825 6 6 0 1.241914 -0.673895 -0.303181 7 1 0 1.900345 -1.268644 -0.925056 8 6 0 0.160168 -1.357156 0.453645 9 1 0 0.152901 -1.095776 1.523685 10 1 0 0.175628 -2.447695 0.365285 11 6 0 -1.300429 0.767230 -0.171427 12 1 0 -2.085162 1.195804 0.462110 13 1 0 -1.389714 1.190007 -1.179356 14 6 0 -1.303296 -0.762545 -0.171087 15 1 0 -1.394573 -1.185382 -1.178844 16 1 0 -2.089622 -1.187814 0.462752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094195 0.000000 3 H 1.101498 1.780508 0.000000 4 C 1.486503 2.174912 2.168316 0.000000 5 H 2.221903 2.455649 3.013325 1.083509 0.000000 6 C 2.419661 3.362242 2.764928 1.343168 2.138295 7 H 3.435533 4.291173 3.824167 2.138295 2.530075 8 C 2.713879 3.805421 2.675799 2.419738 3.435618 9 H 2.675808 3.727694 2.191180 2.764848 3.824048 10 H 3.805452 4.894858 3.727684 3.362289 4.291219 11 C 1.699165 2.305739 2.259380 2.550357 3.330177 12 H 2.256438 2.593994 2.482714 3.456930 4.225352 13 H 2.261217 2.538780 3.115633 2.824685 3.305842 14 C 2.653098 3.578353 2.907967 2.925664 3.867972 15 H 3.400154 4.251359 3.861667 3.342476 4.116083 16 H 3.400054 4.289093 3.374242 3.892633 4.887276 6 7 8 9 10 6 C 0.000000 7 H 1.083507 0.000000 8 C 1.486542 2.221906 0.000000 9 H 2.168265 3.013266 1.101525 0.000000 10 H 2.174898 2.455563 1.094222 1.780475 0.000000 11 C 2.925356 3.867518 2.652748 2.907983 3.578064 12 H 3.892413 4.886921 3.399880 3.374494 4.289013 13 H 3.341748 4.115109 3.399539 3.861463 4.250775 14 C 2.550177 3.329853 1.698699 2.259160 2.305350 15 H 2.824795 3.305726 2.260916 3.115504 2.538365 16 H 3.456863 4.225208 2.256172 2.482531 2.593869 11 12 13 14 15 11 C 0.000000 12 H 1.095833 0.000000 13 H 1.096646 1.782720 0.000000 14 C 1.529777 2.201678 2.199212 0.000000 15 H 2.199191 2.973161 2.375394 1.096675 0.000000 16 H 2.201637 2.383623 2.973285 1.095863 1.782677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5908286 4.3467193 2.6439442 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9033931091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_irc.chk" B after Tr= 0.000178 0.000000 0.000293 Rot= 1.000000 0.000001 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.217764642428E-01 A.U. after 12 cycles NFock= 11 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=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.81D-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 -0.045047079 -0.014135964 -0.020304944 2 1 -0.002046431 -0.000776548 -0.001442069 3 1 0.000975531 0.001153571 -0.000630223 4 6 -0.002415582 -0.001590154 -0.003173255 5 1 0.001987185 0.001116017 0.003628848 6 6 -0.002393981 0.001590998 -0.003165426 7 1 0.001986782 -0.001124176 0.003630350 8 6 -0.044913895 0.014260028 -0.020272986 9 1 0.000967744 -0.001156426 -0.000630654 10 1 -0.002036841 0.000781236 -0.001438871 11 6 0.046362874 0.010932320 0.021873277 12 1 0.000071671 -0.001547047 -0.000622549 13 1 0.000084510 -0.001635888 0.000670857 14 6 0.046252425 -0.011055718 0.021832473 15 1 0.000088007 0.001640257 0.000668239 16 1 0.000077080 0.001547494 -0.000623069 ------------------------------------------------------------------- Cartesian Forces: Max 0.046362874 RMS 0.015043668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007281 at pt 19 Maximum DWI gradient std dev = 0.001508809 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.87379 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148969 1.351599 0.445879 2 1 0 0.175513 2.443831 0.358179 3 1 0 0.160741 1.100684 1.520659 4 6 0 1.243577 0.668728 -0.304190 5 1 0 1.914716 1.266567 -0.907998 6 6 0 1.240857 -0.673352 -0.304281 7 1 0 1.909519 -1.273823 -0.908223 8 6 0 0.143675 -1.351993 0.445927 9 1 0 0.156681 -1.101072 1.520716 10 1 0 0.166210 -2.444350 0.358378 11 6 0 -1.283261 0.770983 -0.163239 12 1 0 -2.084422 1.188924 0.459851 13 1 0 -1.388836 1.182591 -1.176350 14 6 0 -1.286170 -0.766342 -0.162916 15 1 0 -1.393680 -1.177946 -1.175851 16 1 0 -2.088859 -1.180931 0.460491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096069 0.000000 3 H 1.103744 1.776407 0.000000 4 C 1.492341 2.174967 2.165455 0.000000 5 H 2.226673 2.452342 3.000387 1.082784 0.000000 6 C 2.419791 3.360155 2.764826 1.342083 2.140524 7 H 3.438890 4.293192 3.820468 2.140523 2.540395 8 C 2.703597 3.796972 2.677866 2.419871 3.438976 9 H 2.677859 3.730708 2.201760 2.764746 3.820347 10 H 3.796997 4.888190 3.730710 3.360205 4.293237 11 C 1.661151 2.279982 2.242623 2.532831 3.320742 12 H 2.239351 2.586974 2.484724 3.453974 4.227309 13 H 2.241659 2.528377 3.111552 2.820340 3.315497 14 C 2.629816 3.565567 2.900649 2.911873 3.864394 15 H 3.377628 4.234723 3.857401 3.335434 4.122241 16 H 3.379615 4.275131 3.374970 3.887301 4.887905 6 7 8 9 10 6 C 0.000000 7 H 1.082783 0.000000 8 C 1.492373 2.226666 0.000000 9 H 2.165410 3.000339 1.103767 0.000000 10 H 2.174953 2.452252 1.096092 1.776378 0.000000 11 C 2.911558 3.863946 2.629498 2.900643 3.565308 12 H 3.887088 4.887567 3.379477 3.375212 4.275081 13 H 3.334714 4.121287 3.377053 3.857189 4.234178 14 C 2.532686 3.320459 1.660763 2.242428 2.279664 15 H 2.820467 3.315409 2.241409 3.111431 2.528022 16 H 3.453914 4.227178 2.239125 2.484533 2.586888 11 12 13 14 15 11 C 0.000000 12 H 1.097622 0.000000 13 H 1.098617 1.777930 0.000000 14 C 1.537328 2.201842 2.199074 0.000000 15 H 2.199068 2.958837 2.360542 1.098641 0.000000 16 H 2.201816 2.369859 2.958972 1.097647 1.777891 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6176087 4.4043210 2.6636014 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2057336875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_irc.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000001 0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.142836099325E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-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=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036986832 -0.011199425 -0.017942921 2 1 -0.001899802 -0.000603718 -0.001448648 3 1 0.000638268 0.001083756 -0.000687895 4 6 -0.002805187 -0.001055894 -0.002379828 5 1 0.001783893 0.000980848 0.003467050 6 6 -0.002782748 0.001057589 -0.002372056 7 1 0.001784083 -0.000987870 0.003468176 8 6 -0.036860619 0.011291589 -0.017908940 9 1 0.000632105 -0.001085643 -0.000687451 10 1 -0.001891546 0.000607852 -0.001445823 11 6 0.038688124 0.007710462 0.018728083 12 1 0.000283870 -0.001369500 -0.000378698 13 1 0.000268455 -0.001497354 0.000641929 14 6 0.038588548 -0.007803883 0.018687160 15 1 0.000271420 0.001501332 0.000639166 16 1 0.000287968 0.001369861 -0.000379304 ------------------------------------------------------------------- Cartesian Forces: Max 0.038688124 RMS 0.012513206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007990 at pt 19 Maximum DWI gradient std dev = 0.001813066 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 3.13505 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132842 1.346910 0.437681 2 1 0 0.164960 2.440874 0.349628 3 1 0 0.163722 1.106920 1.516893 4 6 0 1.242139 0.668289 -0.305149 5 1 0 1.924863 1.272032 -0.888485 6 6 0 1.239431 -0.672911 -0.305236 7 1 0 1.919669 -1.279327 -0.888704 8 6 0 0.127607 -1.347267 0.437746 9 1 0 0.159630 -1.107317 1.516953 10 1 0 0.155701 -2.441371 0.349842 11 6 0 -1.266236 0.774009 -0.154855 12 1 0 -2.082567 1.181612 0.458470 13 1 0 -1.387016 1.174384 -1.172980 14 6 0 -1.269190 -0.769406 -0.154551 15 1 0 -1.391844 -1.169715 -1.172498 16 1 0 -2.086984 -1.173616 0.459105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097971 0.000000 3 H 1.106006 1.772553 0.000000 4 C 1.497619 2.175111 2.162225 0.000000 5 H 2.230619 2.448749 2.985753 1.082081 0.000000 6 C 2.419947 3.358421 2.764978 1.341202 2.143082 7 H 3.442263 4.295622 3.816337 2.143080 2.551365 8 C 2.694182 3.789350 2.681212 2.420029 3.442346 9 H 2.681190 3.735283 2.214241 2.764898 3.816214 10 H 3.789369 4.882254 3.735297 3.358474 4.295667 11 C 1.623802 2.254166 2.224938 2.515097 3.312001 12 H 2.221664 2.578558 2.484281 3.449679 4.228706 13 H 2.221252 2.516140 3.105601 2.814555 3.325509 14 C 2.606766 3.552025 2.892674 2.897658 3.861101 15 H 3.354213 4.216261 3.851711 3.326923 4.128358 16 H 3.358740 4.260020 3.374231 3.880690 4.887955 6 7 8 9 10 6 C 0.000000 7 H 1.082081 0.000000 8 C 1.497642 2.230599 0.000000 9 H 2.162187 2.985718 1.106024 0.000000 10 H 2.175098 2.448658 1.097990 1.772530 0.000000 11 C 2.897336 3.860662 2.606488 2.892650 3.551801 12 H 3.880486 4.887636 3.358649 3.374468 4.260006 13 H 3.326214 4.127429 3.353691 3.851495 4.215762 14 C 2.514995 3.311770 1.623509 2.224778 2.253929 15 H 2.814706 3.325458 2.221067 3.105497 2.515854 16 H 3.449632 4.228597 2.221491 2.484091 2.578522 11 12 13 14 15 11 C 0.000000 12 H 1.099411 0.000000 13 H 1.100667 1.773548 0.000000 14 C 1.543417 2.200874 2.197589 0.000000 15 H 2.197598 2.943789 2.344104 1.100685 0.000000 16 H 2.200867 2.355232 2.943936 1.099430 1.773517 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6454509 4.4640103 2.6831968 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5260365621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_irc.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000001 0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.825953007427E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027206087 -0.007412898 -0.014614172 2 1 -0.001637027 -0.000379259 -0.001420036 3 1 0.000385756 0.001039484 -0.000656619 4 6 -0.002829774 -0.000633431 -0.001539107 5 1 0.001535178 0.000782914 0.003165908 6 6 -0.002806173 0.000634547 -0.001531226 7 1 0.001536257 -0.000788615 0.003166774 8 6 -0.027100087 0.007471197 -0.014582674 9 1 0.000381083 -0.001040823 -0.000655588 10 1 -0.001630617 0.000382639 -0.001417742 11 6 0.029013597 0.004345305 0.014659561 12 1 0.000382043 -0.001128188 -0.000143974 13 1 0.000326584 -0.001293813 0.000546370 14 6 0.028935335 -0.004405610 0.014623401 15 1 0.000329041 0.001297686 0.000543758 16 1 0.000384890 0.001128867 -0.000144634 ------------------------------------------------------------------- Cartesian Forces: Max 0.029013597 RMS 0.009382043 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 = 0.000008673 at pt 19 Maximum DWI gradient std dev = 0.002624580 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 3.39625 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117490 1.343252 0.428762 2 1 0 0.152855 2.438785 0.337914 3 1 0 0.166228 1.115545 1.512237 4 6 0 1.240254 0.667928 -0.305858 5 1 0 1.937085 1.277870 -0.864384 6 6 0 1.237563 -0.672551 -0.305940 7 1 0 1.931904 -1.285209 -0.864596 8 6 0 0.112319 -1.343579 0.428847 9 1 0 0.162103 -1.115953 1.512305 10 1 0 0.143639 -2.439258 0.338145 11 6 0 -1.249688 0.775944 -0.146185 12 1 0 -2.079649 1.173661 0.458420 13 1 0 -1.384594 1.164889 -1.169272 14 6 0 -1.252687 -0.771371 -0.145903 15 1 0 -1.389404 -1.160188 -1.168809 16 1 0 -2.084047 -1.165655 0.459050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099861 0.000000 3 H 1.108217 1.769231 0.000000 4 C 1.502107 2.175503 2.158556 0.000000 5 H 2.233255 2.444734 2.968268 1.081459 0.000000 6 C 2.420291 3.357313 2.766010 1.340482 2.146004 7 H 3.445821 4.298741 3.811898 2.145999 2.563084 8 C 2.686837 3.783674 2.687737 2.420370 3.445898 9 H 2.687703 3.743720 2.231501 2.765928 3.811771 10 H 3.783687 4.878052 3.743745 3.357367 4.298786 11 C 1.587948 2.228568 2.206924 2.497393 3.305036 12 H 2.203874 2.568878 2.481506 3.444073 4.230227 13 H 2.200405 2.501633 3.098060 2.807539 3.337555 14 C 2.584427 3.537617 2.884996 2.883041 3.858789 15 H 3.330192 4.195400 3.845382 3.316895 4.135497 16 H 3.338008 4.243864 3.372953 3.872736 4.887923 6 7 8 9 10 6 C 0.000000 7 H 1.081461 0.000000 8 C 1.502120 2.233225 0.000000 9 H 2.158526 2.968249 1.108230 0.000000 10 H 2.175493 2.444648 1.099873 1.769218 0.000000 11 C 2.882720 3.858367 2.584203 2.884964 3.537437 12 H 3.872549 4.887634 3.337977 3.373196 4.243897 13 H 3.316208 4.134606 3.329737 3.845174 4.194959 14 C 2.497343 3.304870 1.587766 2.206813 2.228425 15 H 2.807720 3.337553 2.200298 3.097984 2.501430 16 H 3.444045 4.230152 2.203767 2.481331 2.568904 11 12 13 14 15 11 C 0.000000 12 H 1.101163 0.000000 13 H 1.102808 1.769904 0.000000 14 C 1.547318 2.198232 2.194035 0.000000 15 H 2.194058 2.927655 2.325082 1.102818 0.000000 16 H 2.198242 2.339320 2.927815 1.101175 1.769882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6735065 4.5253534 2.7018848 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8570560080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_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) = 0.400188247849E-02 A.U. after 11 cycles NFock= 10 Conv=0.78D-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 -0.015915336 -0.002840302 -0.010344014 2 1 -0.001224250 -0.000111071 -0.001343805 3 1 0.000230152 0.001027258 -0.000538973 4 6 -0.002313818 -0.000275818 -0.000587075 5 1 0.001213544 0.000486886 0.002651317 6 6 -0.002289895 0.000274416 -0.000578925 7 1 0.001215772 -0.000491056 0.002652177 8 6 -0.015847228 0.002866096 -0.010321780 9 1 0.000226592 -0.001028492 -0.000537807 10 1 -0.001220403 0.000113524 -0.001342327 11 6 0.017399249 0.001113521 0.009696221 12 1 0.000351395 -0.000800857 0.000069082 13 1 0.000231512 -0.000991723 0.000393917 14 6 0.017355870 -0.001140020 0.009671599 15 1 0.000233594 0.000995585 0.000391941 16 1 0.000353251 0.000802054 0.000068450 ------------------------------------------------------------------- Cartesian Forces: Max 0.017399249 RMS 0.005720179 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 = 0.005010928 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26092 NET REACTION COORDINATE UP TO THIS POINT = 3.65717 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104380 1.342811 0.418335 2 1 0 0.138665 2.439321 0.317958 3 1 0 0.169208 1.131604 1.506260 4 6 0 1.238000 0.667654 -0.305687 5 1 0 1.954424 1.283436 -0.831502 6 6 0 1.235340 -0.672282 -0.305757 7 1 0 1.949282 -1.290835 -0.831698 8 6 0 0.099264 -1.343122 0.418440 9 1 0 0.165031 -1.132034 1.506339 10 1 0 0.129483 -2.439768 0.318202 11 6 0 -1.235308 0.775926 -0.137119 12 1 0 -2.075798 1.165103 0.461340 13 1 0 -1.383228 1.153440 -1.165036 14 6 0 -1.238337 -0.771366 -0.136859 15 1 0 -1.388011 -1.148683 -1.164596 16 1 0 -2.080173 -1.157075 0.461962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101629 0.000000 3 H 1.110132 1.767235 0.000000 4 C 1.505038 2.176298 2.154233 0.000000 5 H 2.233446 2.440145 2.945366 1.081171 0.000000 6 C 2.421565 3.357646 2.770207 1.339939 2.149028 7 H 3.449976 4.302802 3.808271 2.149021 2.574276 8 C 2.685937 3.783982 2.704166 2.421632 3.450040 9 H 2.704125 3.763977 2.263642 2.770123 3.808139 10 H 3.783987 4.879098 3.764009 3.357696 4.302845 11 C 1.557129 2.204945 2.190860 2.481409 3.303653 12 H 2.187831 2.558914 2.476496 3.437593 4.234163 13 H 2.180803 2.483732 3.089718 2.800948 3.356794 14 C 2.565321 3.522997 2.881375 2.869065 3.859852 15 H 3.307633 4.171628 3.841629 3.306469 4.147049 16 H 3.320181 4.228244 3.374659 3.863832 4.889490 6 7 8 9 10 6 C 0.000000 7 H 1.081174 0.000000 8 C 1.505043 2.233416 0.000000 9 H 2.154211 2.945367 1.110138 0.000000 10 H 2.176293 2.440079 1.101633 1.767230 0.000000 11 C 2.868770 3.859476 2.565169 2.881357 3.522877 12 H 3.863684 4.889259 3.320230 3.374934 4.228339 13 H 3.305831 4.146230 3.307265 3.841451 4.171263 14 C 2.481415 3.303569 1.557061 2.190805 2.204899 15 H 2.801166 3.356866 2.180779 3.089678 2.483622 16 H 3.437593 4.234142 2.187797 2.476347 2.559013 11 12 13 14 15 11 C 0.000000 12 H 1.102741 0.000000 13 H 1.104994 1.767735 0.000000 14 C 1.547295 2.192965 2.187012 0.000000 15 H 2.187040 2.910382 2.302128 1.104995 0.000000 16 H 2.192986 2.322182 2.910556 1.102744 1.767724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6971259 4.5842400 2.7155437 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1557783427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_irc.chk" B after Tr= 0.000474 0.000000 0.000620 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) = 0.165382473509E-02 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004791019 0.001772742 -0.005702209 2 1 -0.000624700 0.000132093 -0.001186903 3 1 0.000160045 0.001034190 -0.000375415 4 6 -0.000910559 0.000042603 0.000578202 5 1 0.000730767 0.000037343 0.001786573 6 6 -0.000890143 -0.000048990 0.000586509 7 1 0.000734074 -0.000039618 0.001787961 8 6 -0.004774952 -0.001770715 -0.005695877 9 1 0.000156882 -0.001035659 -0.000374698 10 1 -0.000624111 -0.000130744 -0.001186701 11 6 0.005268480 -0.000923867 0.004431553 12 1 0.000193325 -0.000368021 0.000235000 13 1 -0.000045880 -0.000539368 0.000229014 14 6 0.005267162 0.000925921 0.004424123 15 1 -0.000044026 0.000542806 0.000228273 16 1 0.000194657 0.000369284 0.000234595 ------------------------------------------------------------------- Cartesian Forces: Max 0.005702209 RMS 0.002191069 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 = 0.000006312 at pt 33 Maximum DWI gradient std dev = 0.014466256 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91508 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098841 1.350865 0.405963 2 1 0 0.127594 2.446315 0.281194 3 1 0 0.173431 1.165228 1.498642 4 6 0 1.237740 0.667515 -0.301948 5 1 0 1.977191 1.283691 -0.794929 6 6 0 1.235125 -0.672164 -0.301995 7 1 0 1.972145 -1.291177 -0.795072 8 6 0 0.093729 -1.351180 0.406074 9 1 0 0.169147 -1.165710 1.498729 10 1 0 0.118388 -2.446744 0.281422 11 6 0 -1.230538 0.774192 -0.129146 12 1 0 -2.072376 1.159524 0.471366 13 1 0 -1.390730 1.143960 -1.159529 14 6 0 -1.233551 -0.769607 -0.128894 15 1 0 -1.395463 -1.139106 -1.159102 16 1 0 -2.076714 -1.151469 0.471981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102907 0.000000 3 H 1.110842 1.767898 0.000000 4 C 1.505057 2.176375 2.150022 0.000000 5 H 2.230438 2.435312 2.920283 1.081431 0.000000 6 C 2.425901 3.360304 2.783073 1.339681 2.149189 7 H 3.454293 4.304598 3.811879 2.149185 2.574873 8 C 2.702051 3.799699 2.744516 2.425940 3.454328 9 H 2.744491 3.811935 2.330943 2.782991 3.811753 10 H 3.799701 4.893068 3.811955 3.360339 4.304629 11 C 1.544714 2.192920 2.184887 2.476617 3.315476 12 H 2.180613 2.555752 2.469611 3.434670 4.244752 13 H 2.170806 2.465181 3.084302 2.805584 3.390480 14 C 2.560809 3.516112 2.893451 2.864009 3.868915 15 H 3.298837 4.153239 3.851621 3.306410 4.168616 16 H 3.316485 4.223674 3.388845 3.859180 4.895836 6 7 8 9 10 6 C 0.000000 7 H 1.081434 0.000000 8 C 1.505061 2.230425 0.000000 9 H 2.150001 2.920285 1.110847 0.000000 10 H 2.176376 2.435280 1.102908 1.767897 0.000000 11 C 2.863794 3.868641 2.560733 2.893496 3.516048 12 H 3.859111 4.895708 3.316612 3.389191 4.223824 13 H 3.305872 4.167931 3.298554 3.851510 4.152943 14 C 2.476656 3.315466 1.544698 2.184861 2.192917 15 H 2.805826 3.390638 2.170816 3.084279 2.465110 16 H 3.434683 4.244785 2.180608 2.469475 2.555880 11 12 13 14 15 11 C 0.000000 12 H 1.103534 0.000000 13 H 1.106381 1.767683 0.000000 14 C 1.543802 2.187575 2.179141 0.000000 15 H 2.179155 2.898333 2.283071 1.106378 0.000000 16 H 2.187587 2.310997 2.898515 1.103536 1.767678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962273 4.6135569 2.7083416 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2163151790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_irc.chk" B after Tr= 0.000491 0.000000 0.000346 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) = 0.586400896424E-03 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 -0.000436275 0.003131407 -0.003416311 2 1 -0.000154708 0.000055328 -0.000939534 3 1 0.000070392 0.000931138 -0.000337006 4 6 0.000617491 0.000142603 0.001526311 5 1 0.000258706 -0.000240261 0.000835598 6 6 0.000628931 -0.000151687 0.001533401 7 1 0.000261115 0.000239764 0.000837642 8 6 -0.000443106 -0.003133972 -0.003417054 9 1 0.000067169 -0.000932515 -0.000337016 10 1 -0.000155306 -0.000054726 -0.000940277 11 6 -0.000135244 -0.000302437 0.001844742 12 1 0.000075418 -0.000070130 0.000304549 13 1 -0.000302690 -0.000148565 0.000178080 14 6 -0.000126843 0.000312596 0.001844474 15 1 -0.000301406 0.000150983 0.000178027 16 1 0.000076356 0.000070474 0.000304372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417054 RMS 0.001134987 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 = 0.000000296 at pt 82 Maximum DWI gradient std dev = 0.029705417 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25031 NET REACTION COORDINATE UP TO THIS POINT = 4.16539 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097633 1.361652 0.393521 2 1 0 0.123240 2.454281 0.240543 3 1 0 0.175649 1.203556 1.490270 4 6 0 1.240540 0.667384 -0.295356 5 1 0 1.994724 1.279716 -0.770847 6 6 0 1.237959 -0.672061 -0.295377 7 1 0 1.989764 -1.287273 -0.770923 8 6 0 0.092494 -1.361973 0.393630 9 1 0 0.171229 -1.204090 1.490363 10 1 0 0.113986 -2.454704 0.240737 11 6 0 -1.232363 0.773706 -0.123006 12 1 0 -2.069375 1.157376 0.485962 13 1 0 -1.406523 1.140071 -1.152786 14 6 0 -1.235354 -0.769086 -0.122755 15 1 0 -1.411211 -1.135115 -1.152364 16 1 0 -2.073679 -1.149316 0.486566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103584 0.000000 3 H 1.110828 1.768863 0.000000 4 C 1.504259 2.174522 2.147075 0.000000 5 H 2.227425 2.430014 2.903013 1.081589 0.000000 6 C 2.431237 3.362116 2.799103 1.339448 2.146671 7 H 3.457295 4.301884 3.822072 2.146668 2.566993 8 C 2.723630 3.819447 2.791321 2.431255 3.457312 9 H 2.791327 3.866268 2.407650 2.799041 3.821975 10 H 3.819448 4.908994 3.866264 3.362136 4.301903 11 C 1.543169 2.189557 2.184016 2.481181 3.330141 12 H 2.178577 2.559248 2.459857 3.435999 4.255753 13 H 2.168559 2.451262 3.081078 2.822333 3.425473 14 C 2.565821 3.516796 2.912747 2.867628 3.879564 15 H 3.301548 4.144695 3.869240 3.318923 4.192536 16 H 3.320875 4.227634 3.406303 3.859514 4.902365 6 7 8 9 10 6 C 0.000000 7 H 1.081591 0.000000 8 C 1.504261 2.227419 0.000000 9 H 2.147053 2.902998 1.110832 0.000000 10 H 2.174524 2.429999 1.103584 1.768863 0.000000 11 C 2.867481 3.879373 2.565792 2.912852 3.516759 12 H 3.859507 4.902314 3.321043 3.406707 4.227803 13 H 3.318473 4.191967 3.301315 3.869190 4.144425 14 C 2.481228 3.330169 1.543162 2.184000 2.189555 15 H 2.822579 3.425680 2.168569 3.081052 2.451177 16 H 3.436009 4.255805 2.178570 2.459720 2.559364 11 12 13 14 15 11 C 0.000000 12 H 1.103917 0.000000 13 H 1.106798 1.767814 0.000000 14 C 1.542795 2.185723 2.176038 0.000000 15 H 2.176043 2.893581 2.275192 1.106796 0.000000 16 H 2.185727 2.306696 2.893763 1.103918 1.767811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809043 4.6165183 2.6886845 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1092950815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_irc.chk" B after Tr= 0.000105 0.000000 -0.000151 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) = -0.139100257456E-03 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 -0.000189134 0.002404628 -0.002749658 2 1 -0.000065638 -0.000061562 -0.000736147 3 1 0.000015174 0.000740728 -0.000326538 4 6 0.000769324 0.000060488 0.001574561 5 1 0.000216763 -0.000129750 0.000456458 6 6 0.000775036 -0.000066598 0.001579805 7 1 0.000217920 0.000129197 0.000457917 8 6 -0.000196017 -0.002406126 -0.002749697 9 1 0.000012334 -0.000741665 -0.000326832 10 1 -0.000065675 0.000062146 -0.000736737 11 6 -0.000518680 0.000005328 0.001322301 12 1 0.000086989 -0.000042645 0.000275851 13 1 -0.000316054 -0.000063833 0.000180756 14 6 -0.000514601 0.000001510 0.001321725 15 1 -0.000315263 0.000065648 0.000180625 16 1 0.000087523 0.000042507 0.000275608 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749697 RMS 0.000917149 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 = 0.025176536 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26060 NET REACTION COORDINATE UP TO THIS POINT = 4.42599 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096663 1.371911 0.380476 2 1 0 0.119996 2.460784 0.198966 3 1 0 0.176755 1.242059 1.480803 4 6 0 1.244353 0.667221 -0.287923 5 1 0 2.010934 1.275797 -0.749336 6 6 0 1.241794 -0.671921 -0.287922 7 1 0 2.006036 -1.283419 -0.749354 8 6 0 0.091491 -1.372237 0.380585 9 1 0 0.172188 -1.242635 1.480900 10 1 0 0.110705 -2.461200 0.199130 11 6 0 -1.235128 0.773525 -0.116973 12 1 0 -2.065698 1.155329 0.502587 13 1 0 -1.425194 1.137549 -1.145007 14 6 0 -1.238103 -0.768877 -0.116726 15 1 0 -1.429846 -1.132493 -1.144591 16 1 0 -2.069977 -1.147277 0.503174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104144 0.000000 3 H 1.110853 1.769637 0.000000 4 C 1.503509 2.172121 2.144434 0.000000 5 H 2.224892 2.424689 2.887710 1.082087 0.000000 6 C 2.436254 3.362935 2.815318 1.339144 2.144314 7 H 3.460203 4.298316 3.833785 2.144312 2.559221 8 C 2.744153 3.837427 2.837656 2.436264 3.460211 9 H 2.837691 3.919361 2.484699 2.815284 3.833724 10 H 3.837425 4.921993 3.919334 3.362945 4.298326 11 C 1.542462 2.187012 2.183077 2.487640 3.345008 12 H 2.176608 2.563913 2.448065 3.437963 4.266233 13 H 2.167504 2.438202 3.077667 2.842936 3.461595 14 C 2.571339 3.517784 2.932198 2.873025 3.890646 15 H 3.305768 4.137487 3.887462 3.335294 4.218418 16 H 3.325010 4.231622 3.422351 3.860443 4.908554 6 7 8 9 10 6 C 0.000000 7 H 1.082088 0.000000 8 C 1.503510 2.224889 0.000000 9 H 2.144413 2.887680 1.110857 0.000000 10 H 2.172120 2.424679 1.104145 1.769637 0.000000 11 C 2.872922 3.890510 2.571337 2.932343 3.517760 12 H 3.860473 4.908550 3.325198 3.422786 4.231796 13 H 3.334906 4.217934 3.305569 3.887453 4.137231 14 C 2.487690 3.345057 1.542460 2.183066 2.187009 15 H 2.843179 3.461831 2.167512 3.077637 2.438103 16 H 3.437968 4.266291 2.176598 2.447926 2.564022 11 12 13 14 15 11 C 0.000000 12 H 1.104298 0.000000 13 H 1.107020 1.767802 0.000000 14 C 1.542404 2.184269 2.174125 0.000000 15 H 2.174125 2.889920 2.270046 1.107018 0.000000 16 H 2.184269 2.302610 2.890099 1.104299 1.767801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664398 4.6144478 2.6679213 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856011518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_irc.chk" B after Tr= -0.000042 0.000000 -0.000223 Rot= 1.000000 -0.000001 -0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.716303323458E-03 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-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 -0.000133196 0.001724678 -0.002147982 2 1 -0.000045366 -0.000123873 -0.000554936 3 1 0.000001066 0.000565897 -0.000314713 4 6 0.000644052 0.000058202 0.001277934 5 1 0.000155887 -0.000088479 0.000344245 6 6 0.000646515 -0.000061979 0.001281237 7 1 0.000156452 0.000088077 0.000345114 8 6 -0.000138964 -0.001725332 -0.002147713 9 1 -0.000001225 -0.000566413 -0.000315012 10 1 -0.000045007 0.000124405 -0.000555231 11 6 -0.000456317 0.000029216 0.001008840 12 1 0.000090979 -0.000038323 0.000213872 13 1 -0.000256139 -0.000045685 0.000171412 14 6 -0.000454368 -0.000025365 0.001008067 15 1 -0.000255609 0.000046976 0.000171235 16 1 0.000091241 0.000037998 0.000213630 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147982 RMS 0.000705292 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 = 0.033014014 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 4.68724 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095697 1.381505 0.367172 2 1 0 0.116903 2.465853 0.157345 3 1 0 0.177602 1.280112 1.470421 4 6 0 1.248418 0.667050 -0.280305 5 1 0 2.026818 1.272213 -0.727457 6 6 0 1.245872 -0.671769 -0.280287 7 1 0 2.021961 -1.279898 -0.727433 8 6 0 0.090491 -1.381831 0.367282 9 1 0 0.172883 -1.280716 1.470523 10 1 0 0.107586 -2.466260 0.157491 11 6 0 -1.238080 0.773337 -0.110911 12 1 0 -2.061557 1.153277 0.519820 13 1 0 -1.444613 1.135365 -1.136653 14 6 0 -1.241045 -0.768669 -0.110670 15 1 0 -1.449233 -1.130215 -1.136246 16 1 0 -2.065819 -1.145240 0.520387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104666 0.000000 3 H 1.110922 1.770264 0.000000 4 C 1.502810 2.169691 2.141853 0.000000 5 H 2.222472 2.419798 2.872338 1.082624 0.000000 6 C 2.440909 3.363148 2.831258 1.338821 2.142173 7 H 3.462907 4.294500 3.845241 2.142172 2.552116 8 C 2.763341 3.853498 2.882785 2.440917 3.462913 9 H 2.882839 3.970434 2.560832 2.831248 3.845209 10 H 3.853492 4.932122 3.970390 3.363152 4.294504 11 C 1.541880 2.184617 2.182106 2.494527 3.359846 12 H 2.174657 2.569033 2.435890 3.439847 4.276055 13 H 2.166709 2.425482 3.073982 2.864448 3.498142 14 C 2.576521 3.518236 2.951256 2.878800 3.901865 15 H 3.309956 4.130117 3.905250 3.352628 4.245197 16 H 3.328673 4.235100 3.437708 3.861304 4.914354 6 7 8 9 10 6 C 0.000000 7 H 1.082625 0.000000 8 C 1.502810 2.222469 0.000000 9 H 2.141835 2.872299 1.110925 0.000000 10 H 2.169688 2.419789 1.104668 1.770263 0.000000 11 C 2.878721 3.901762 2.576533 2.951420 3.518216 12 H 3.861353 4.914377 3.328867 3.438150 4.235270 13 H 3.352283 4.244772 3.309779 3.905266 4.129871 14 C 2.494577 3.359905 1.541881 2.182099 2.184613 15 H 2.864686 3.498389 2.166716 3.073947 2.425378 16 H 3.439847 4.276112 2.174647 2.435754 2.569139 11 12 13 14 15 11 C 0.000000 12 H 1.104667 0.000000 13 H 1.107189 1.767722 0.000000 14 C 1.542008 2.182804 2.172423 0.000000 15 H 2.172420 2.886491 2.265585 1.107187 0.000000 16 H 2.182803 2.298521 2.886666 1.104668 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536949 4.6108815 2.6477519 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650358845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_irc.chk" B after Tr= -0.000073 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) = -0.115168522944E-02 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089163 0.001208282 -0.001581913 2 1 -0.000031722 -0.000160548 -0.000394794 3 1 -0.000004586 0.000417754 -0.000293707 4 6 0.000468012 0.000067033 0.000957398 5 1 0.000090578 -0.000069978 0.000268214 6 6 0.000468827 -0.000069367 0.000959156 7 1 0.000090859 0.000069769 0.000268672 8 6 -0.000093533 -0.001208451 -0.001581595 9 1 -0.000006303 -0.000417965 -0.000293914 10 1 -0.000031146 0.000160921 -0.000394892 11 6 -0.000330875 0.000040022 0.000744072 12 1 0.000084670 -0.000031281 0.000149632 13 1 -0.000185361 -0.000035948 0.000150521 14 6 -0.000330037 -0.000037961 0.000743357 15 1 -0.000185001 0.000036811 0.000150344 16 1 0.000084781 0.000030907 0.000149447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581913 RMS 0.000516166 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 = 0.045037684 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.94853 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094737 1.390678 0.353726 2 1 0 0.113906 2.469726 0.115615 3 1 0 0.178353 1.318140 1.459220 4 6 0 1.252449 0.666876 -0.272592 5 1 0 2.042255 1.268845 -0.705088 6 6 0 1.249910 -0.671613 -0.272562 7 1 0 2.037426 -1.276590 -0.705038 8 6 0 0.089497 -1.391003 0.353838 9 1 0 0.173482 -1.318758 1.459325 10 1 0 0.104569 -2.470123 0.115753 11 6 0 -1.240988 0.773147 -0.104809 12 1 0 -2.057026 1.151273 0.537193 13 1 0 -1.464112 1.133299 -1.127903 14 6 0 -1.243946 -0.768463 -0.104575 15 1 0 -1.468705 -1.128061 -1.127505 16 1 0 -2.061276 -1.143257 0.537739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105174 0.000000 3 H 1.111022 1.770756 0.000000 4 C 1.502152 2.167315 2.139392 0.000000 5 H 2.220080 2.415408 2.856709 1.083149 0.000000 6 C 2.445343 3.362914 2.847177 1.338491 2.140155 7 H 3.465449 4.290488 3.856525 2.140154 2.545440 8 C 2.781686 3.868149 2.927323 2.445351 3.465455 9 H 2.927387 4.020164 2.636902 2.847183 3.856512 10 H 3.868140 4.939858 4.020109 3.362916 4.290488 11 C 1.541350 2.182362 2.181222 2.501334 3.374275 12 H 2.172800 2.574682 2.423819 3.441368 4.284995 13 H 2.165983 2.412989 3.070026 2.885968 3.534368 14 C 2.581472 3.518254 2.970235 2.884513 3.912844 15 H 3.313977 4.122387 3.922734 3.370068 4.272053 16 H 3.332128 4.238307 3.453047 3.861864 4.919534 6 7 8 9 10 6 C 0.000000 7 H 1.083150 0.000000 8 C 1.502151 2.220076 0.000000 9 H 2.139376 2.856664 1.111024 0.000000 10 H 2.167310 2.415399 1.105175 1.770756 0.000000 11 C 2.884448 3.912760 2.581490 2.970404 3.518233 12 H 3.861922 4.919572 3.332318 3.453483 4.238468 13 H 3.369752 4.271668 3.313813 3.922760 4.122146 14 C 2.501383 3.374337 1.541352 2.181217 2.182358 15 H 2.886198 3.534614 2.165989 3.069989 2.412885 16 H 3.441364 4.285047 2.172791 2.423687 2.574787 11 12 13 14 15 11 C 0.000000 12 H 1.105018 0.000000 13 H 1.107346 1.767601 0.000000 14 C 1.541612 2.181364 2.170800 0.000000 15 H 2.170795 2.883175 2.261364 1.107345 0.000000 16 H 2.181363 2.294534 2.883344 1.105019 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416682 4.6071091 2.6283741 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7489541452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_irc.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 -0.000001 -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) = -0.146078011110E-02 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 -0.000048335 0.000807652 -0.001061736 2 1 -0.000020115 -0.000186795 -0.000252965 3 1 -0.000008891 0.000290288 -0.000272574 4 6 0.000290165 0.000076649 0.000665474 5 1 0.000031564 -0.000056939 0.000196833 6 6 0.000290224 -0.000077995 0.000666231 7 1 0.000031732 0.000056903 0.000197041 8 6 -0.000051333 -0.000807654 -0.001061477 9 1 -0.000010077 -0.000290328 -0.000272677 10 1 -0.000019409 0.000186999 -0.000252973 11 6 -0.000199870 0.000051000 0.000507474 12 1 0.000074906 -0.000024517 0.000090677 13 1 -0.000118077 -0.000028474 0.000126643 14 6 -0.000199589 -0.000049952 0.000506973 15 1 -0.000117836 0.000028994 0.000126486 16 1 0.000074941 0.000024167 0.000090569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061736 RMS 0.000351264 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 = 0.066044523 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.20984 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093796 1.399604 0.340204 2 1 0 0.111017 2.472530 0.073678 3 1 0 0.179026 1.356471 1.447224 4 6 0 1.256293 0.666704 -0.264788 5 1 0 2.057037 1.265607 -0.682461 6 6 0 1.253758 -0.671456 -0.264752 7 1 0 2.052227 -1.273409 -0.682395 8 6 0 0.088521 -1.399926 0.340318 9 1 0 0.174002 -1.357097 1.447332 10 1 0 0.101667 -2.472917 0.073815 11 6 0 -1.243722 0.772967 -0.098678 12 1 0 -2.052113 1.149311 0.554514 13 1 0 -1.483397 1.131282 -1.118842 14 6 0 -1.246675 -0.768271 -0.098450 15 1 0 -1.487965 -1.125959 -1.118451 16 1 0 -2.056353 -1.141319 0.555041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105669 0.000000 3 H 1.111133 1.771112 0.000000 4 C 1.501518 2.165000 2.137117 0.000000 5 H 2.217681 2.411514 2.840904 1.083663 0.000000 6 C 2.449647 3.362297 2.863284 1.338162 2.138212 7 H 3.467875 4.286257 3.867871 2.138211 2.539021 8 C 2.799535 3.881691 2.971727 2.449655 3.467881 9 H 2.971795 4.069021 2.713573 2.863299 3.867869 10 H 3.881680 4.945456 4.068962 3.362296 4.286255 11 C 1.540859 2.180261 2.180482 2.507780 3.387994 12 H 2.171060 2.580938 2.412018 3.442342 4.292871 13 H 2.165260 2.400668 3.065787 2.907085 3.569754 14 C 2.586303 3.517918 2.989358 2.889926 3.923294 15 H 3.317848 4.114249 3.940052 3.387232 4.298455 16 H 3.335504 4.241357 3.468698 3.861954 4.923888 6 7 8 9 10 6 C 0.000000 7 H 1.083664 0.000000 8 C 1.501518 2.217677 0.000000 9 H 2.137102 2.840857 1.111135 0.000000 10 H 2.164995 2.411505 1.105670 1.771111 0.000000 11 C 2.889869 3.923221 2.586321 2.989526 3.517896 12 H 3.862017 4.923934 3.335687 3.469120 4.241507 13 H 3.386938 4.298100 3.317693 3.940082 4.114014 14 C 2.507826 3.388054 1.540862 2.180478 2.180257 15 H 2.907305 3.569993 2.165266 3.065747 2.400568 16 H 3.442334 4.292915 2.171052 2.411893 2.581043 11 12 13 14 15 11 C 0.000000 12 H 1.105347 0.000000 13 H 1.107505 1.767451 0.000000 14 C 1.541241 2.179958 2.169225 0.000000 15 H 2.169220 2.879919 2.257246 1.107504 0.000000 16 H 2.179956 2.290634 2.880083 1.105348 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296452 4.6038740 2.6098462 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375241920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_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) = -0.165871455428E-02 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012825 0.000482204 -0.000596851 2 1 -0.000010312 -0.000206355 -0.000126786 3 1 -0.000012602 0.000177121 -0.000252892 4 6 0.000135021 0.000085326 0.000405378 5 1 -0.000016851 -0.000045835 0.000130861 6 6 0.000134798 -0.000085942 0.000405647 7 1 -0.000016722 0.000045948 0.000130940 8 6 -0.000014604 -0.000482217 -0.000596709 9 1 -0.000013317 -0.000177091 -0.000252920 10 1 -0.000009522 0.000206432 -0.000126780 11 6 -0.000086538 0.000060806 0.000298293 12 1 0.000063679 -0.000018584 0.000039094 13 1 -0.000058735 -0.000022165 0.000102865 14 6 -0.000086565 -0.000060352 0.000298055 15 1 -0.000058589 0.000022412 0.000102745 16 1 0.000063682 0.000018293 0.000039060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596851 RMS 0.000211456 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 = 0.109227799 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.47115 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092878 1.408335 0.326628 2 1 0 0.108248 2.474285 0.031530 3 1 0 0.179613 1.395175 1.434405 4 6 0 1.259902 0.666535 -0.256894 5 1 0 2.071103 1.262470 -0.659678 6 6 0 1.257368 -0.671300 -0.256854 7 1 0 2.066309 -1.270324 -0.659604 8 6 0 0.087569 -1.408655 0.326744 9 1 0 0.174438 -1.395806 1.434516 10 1 0 0.098890 -2.474662 0.031666 11 6 0 -1.246242 0.772805 -0.092525 12 1 0 -2.046822 1.147386 0.571730 13 1 0 -1.502373 1.129295 -1.109499 14 6 0 -1.249191 -0.768098 -0.092300 15 1 0 -1.506923 -1.123895 -1.109112 16 1 0 -2.051050 -1.139416 0.572245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106150 0.000000 3 H 1.111245 1.771336 0.000000 4 C 1.500903 2.162742 2.135049 0.000000 5 H 2.215276 2.408125 2.824983 1.084168 0.000000 6 C 2.453848 3.361301 2.879624 1.337838 2.136328 7 H 3.470201 4.281795 3.879353 2.136327 2.532799 8 C 2.816995 3.894200 3.016098 2.453856 3.470208 9 H 3.016168 4.117080 2.790985 2.879644 3.879357 10 H 3.894188 4.948955 4.117017 3.361299 4.281791 11 C 1.540400 2.178317 2.179891 2.513775 3.400913 12 H 2.169444 2.587818 2.400546 3.442711 4.299641 13 H 2.164521 2.388523 3.061245 2.927668 3.604137 14 C 2.591044 3.517246 3.008664 2.894963 3.933125 15 H 3.321581 4.105695 3.957221 3.404002 4.324234 16 H 3.338831 4.244264 3.484728 3.861520 4.927356 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500902 2.215272 0.000000 9 H 2.135036 2.824935 1.111247 0.000000 10 H 2.162737 2.408116 1.106151 1.771334 0.000000 11 C 2.894910 3.933058 2.591063 3.008830 3.517221 12 H 3.861585 4.927408 3.339010 3.485143 4.244406 13 H 3.403721 4.323895 3.321431 3.957252 4.105461 14 C 2.513819 3.400971 1.540402 2.179887 2.178313 15 H 2.927882 3.604370 2.164527 3.061201 2.388427 16 H 3.442698 4.299678 2.169436 2.400426 2.587923 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767281 0.000000 14 C 1.540906 2.178585 2.167694 0.000000 15 H 2.167688 2.876706 2.253195 1.107665 0.000000 16 H 2.178584 2.286807 2.876867 1.105656 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174186 4.6014104 2.5921748 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308118160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_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) = -0.175969167529E-02 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.56D-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 0.000016855 0.000211168 -0.000189922 2 1 -0.000002215 -0.000219690 -0.000015026 3 1 -0.000015723 0.000075199 -0.000233807 4 6 0.000011275 0.000092960 0.000175427 5 1 -0.000055198 -0.000036307 0.000072170 6 6 0.000010934 -0.000093034 0.000175464 7 1 -0.000055090 0.000036546 0.000072191 8 6 0.000016101 -0.000211272 -0.000189903 9 1 -0.000016028 -0.000075151 -0.000233832 10 1 -0.000001374 0.000219721 -0.000015033 11 6 0.000001643 0.000068627 0.000115619 12 1 0.000052016 -0.000013518 -0.000005056 13 1 -0.000008362 -0.000016708 0.000080574 14 6 0.000001422 -0.000068588 0.000115650 15 1 -0.000008290 0.000016741 0.000080529 16 1 0.000052032 0.000013305 -0.000005044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233832 RMS 0.000105473 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 = 0.228199316 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.73248 # 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. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00131 0.26127 3 -0.00556 0.52251 4 -0.01248 0.78376 5 -0.02126 1.04501 6 -0.03113 1.30625 7 -0.04158 1.56749 8 -0.05221 1.82874 9 -0.06273 2.08999 10 -0.07289 2.35126 11 -0.08243 2.61252 12 -0.09108 2.87379 13 -0.09858 3.13505 14 -0.10460 3.39625 15 -0.10886 3.65717 16 -0.11120 3.91508 17 -0.11226 4.16539 18 -0.11300 4.42599 19 -0.11358 4.68724 20 -0.11401 4.94853 21 -0.11432 5.20984 22 -0.11452 5.47115 23 -0.11462 5.73248 -------------------------------------------------------------------------- Total number of points: 22 Total number of gradient calculations: 23 Total number of Hessian calculations: 23 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092878 1.408335 0.326628 2 1 0 0.108248 2.474285 0.031530 3 1 0 0.179613 1.395175 1.434405 4 6 0 1.259902 0.666535 -0.256894 5 1 0 2.071103 1.262470 -0.659678 6 6 0 1.257368 -0.671300 -0.256854 7 1 0 2.066309 -1.270324 -0.659604 8 6 0 0.087569 -1.408655 0.326744 9 1 0 0.174438 -1.395806 1.434516 10 1 0 0.098890 -2.474662 0.031666 11 6 0 -1.246242 0.772805 -0.092525 12 1 0 -2.046822 1.147386 0.571730 13 1 0 -1.502373 1.129295 -1.109499 14 6 0 -1.249191 -0.768098 -0.092300 15 1 0 -1.506923 -1.123895 -1.109112 16 1 0 -2.051050 -1.139416 0.572245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106150 0.000000 3 H 1.111245 1.771336 0.000000 4 C 1.500903 2.162742 2.135049 0.000000 5 H 2.215276 2.408125 2.824983 1.084168 0.000000 6 C 2.453848 3.361301 2.879624 1.337838 2.136328 7 H 3.470201 4.281795 3.879353 2.136327 2.532799 8 C 2.816995 3.894200 3.016098 2.453856 3.470208 9 H 3.016168 4.117080 2.790985 2.879644 3.879357 10 H 3.894188 4.948955 4.117017 3.361299 4.281791 11 C 1.540400 2.178317 2.179891 2.513775 3.400913 12 H 2.169444 2.587818 2.400546 3.442711 4.299641 13 H 2.164521 2.388523 3.061245 2.927668 3.604137 14 C 2.591044 3.517246 3.008664 2.894963 3.933125 15 H 3.321581 4.105695 3.957221 3.404002 4.324234 16 H 3.338831 4.244264 3.484728 3.861520 4.927356 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500902 2.215272 0.000000 9 H 2.135036 2.824935 1.111247 0.000000 10 H 2.162737 2.408116 1.106151 1.771334 0.000000 11 C 2.894910 3.933058 2.591063 3.008830 3.517221 12 H 3.861585 4.927408 3.339010 3.485143 4.244406 13 H 3.403721 4.323895 3.321431 3.957252 4.105461 14 C 2.513819 3.400971 1.540402 2.179887 2.178313 15 H 2.927882 3.604370 2.164527 3.061201 2.388427 16 H 3.442698 4.299678 2.169436 2.400426 2.587923 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767281 0.000000 14 C 1.540906 2.178585 2.167694 0.000000 15 H 2.167688 2.876706 2.253195 1.107665 0.000000 16 H 2.178584 2.286807 2.876867 1.105656 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174186 4.6014104 2.5921748 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871403 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859087 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156310 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156307 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865393 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254888 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859088 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871627 0.000000 0.000000 0.000000 14 C 0.000000 4.243538 0.000000 0.000000 15 H 0.000000 0.000000 0.871630 0.000000 16 H 0.000000 0.000000 0.000000 0.877754 Mulliken charges: 1 1 C -0.254887 2 H 0.128597 3 H 0.140913 4 C -0.156310 5 H 0.134608 6 C -0.156307 7 H 0.134607 8 C -0.254888 9 H 0.140912 10 H 0.128597 11 C -0.243537 12 H 0.122245 13 H 0.128373 14 C -0.243538 15 H 0.128370 16 H 0.122246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014623 4 C -0.021703 6 C -0.021700 8 C 0.014621 11 C 0.007081 14 C 0.007078 APT charges: 1 1 C -0.254887 2 H 0.128597 3 H 0.140913 4 C -0.156310 5 H 0.134608 6 C -0.156307 7 H 0.134607 8 C -0.254888 9 H 0.140912 10 H 0.128597 11 C -0.243537 12 H 0.122245 13 H 0.128373 14 C -0.243538 15 H 0.128370 16 H 0.122246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014623 4 C -0.021703 6 C -0.021700 8 C 0.014621 11 C 0.007081 14 C 0.007078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4526 Y= 0.0008 Z= 0.2494 Tot= 0.5167 N-N= 1.465308118160D+02 E-N=-2.511307171721D+02 KE=-2.116452985536D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.030 41.015 -2.546 0.004 21.043 This type of calculation cannot be archived. Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:47:30 2018.