Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2308. 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 07-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM 1_v2_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=50,calcall) ram1 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,116=1,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------------------------------- TS IRC via start and end molecule group AM1 ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25561 0.69809 -0.2866 C 1.25482 -0.69933 -0.28655 C 0.38292 -1.41434 0.5123 C -1.45626 -0.69082 -0.25214 C -1.4559 0.69211 -0.25202 C 0.38442 1.41414 0.51212 H 1.84397 1.22169 -1.05714 H 1.84257 -1.22368 -1.05706 H 0.27055 -2.49815 0.36995 H 0.08895 -1.04743 1.50761 H -1.30112 -1.24076 -1.19165 H -2.00122 -1.24065 0.52965 H -1.3007 1.24217 -1.19144 H -2.00022 1.24207 0.53011 H 0.08994 1.04753 1.50739 H 0.27354 2.49812 0.36988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255610 0.698086 -0.286596 2 6 0 1.254825 -0.699327 -0.286553 3 6 0 0.382923 -1.414344 0.512298 4 6 0 -1.456260 -0.690818 -0.252136 5 6 0 -1.455897 0.692114 -0.252017 6 6 0 0.384423 1.414137 0.512121 7 1 0 1.843971 1.221690 -1.057140 8 1 0 1.842566 -1.223675 -1.057059 9 1 0 0.270551 -2.498154 0.369949 10 1 0 0.088954 -1.047426 1.507605 11 1 0 -1.301120 -1.240764 -1.191647 12 1 0 -2.001220 -1.240647 0.529652 13 1 0 -1.300697 1.242173 -1.191444 14 1 0 -2.000224 1.242068 0.530112 15 1 0 0.089936 1.047534 1.507391 16 1 0 0.273536 2.498116 0.369882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397413 0.000000 3 C 2.421193 1.381892 0.000000 4 C 3.047044 2.711316 2.119067 0.000000 5 C 2.711734 3.047181 2.898724 1.382932 0.000000 6 C 1.381899 2.421200 2.828481 2.898799 2.119434 7 H 1.101847 2.152023 3.398010 3.898364 3.437703 8 H 2.152044 1.101844 2.151696 3.437163 3.898487 9 H 3.408422 2.153037 1.098879 2.575913 3.680390 10 H 2.761713 2.167817 1.100765 2.368870 2.916991 11 H 3.333935 2.764996 2.401991 1.099631 2.154734 12 H 3.877098 3.400154 2.390525 1.100221 2.154982 13 H 2.765770 3.334508 3.576926 2.154751 1.099626 14 H 3.400498 3.877023 3.568786 2.154961 1.100212 15 H 2.167787 2.761653 2.671497 2.916938 2.368848 16 H 2.153031 3.408442 3.916579 3.680815 2.576692 6 7 8 9 10 6 C 0.000000 7 H 2.151720 0.000000 8 H 3.398023 2.445365 0.000000 9 H 3.916529 4.283629 2.476264 0.000000 10 H 2.671626 3.847972 3.111868 1.852525 0.000000 11 H 3.576643 3.996670 3.146613 2.547501 3.042310 12 H 3.569240 4.833891 4.158441 2.601494 2.315719 13 H 2.402360 3.147602 3.997320 4.347047 3.802402 14 H 2.390915 4.159041 4.833843 4.378508 3.249915 15 H 1.100765 3.111878 3.847923 3.728042 2.094961 16 H 1.098881 2.476272 4.283660 4.996271 3.728184 11 12 13 14 15 11 H 0.000000 12 H 1.858227 0.000000 13 H 2.482937 3.101177 0.000000 14 H 3.101235 2.482715 1.858250 0.000000 15 H 3.802125 3.250335 3.042278 2.315533 0.000000 16 H 4.347084 4.379314 2.548204 2.602560 1.852518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766200 3.8580235 2.4539886 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1986202692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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(RAM1) = 0.111654682541 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.03D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.78D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=5.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-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 -- -1.36475 -1.17081 -1.10550 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165126 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169129 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212122 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169182 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 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 0.878544 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878541 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897626 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890066 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891998 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895377 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891979 0.000000 0.000000 0.000000 14 H 0.000000 0.895387 0.000000 0.000000 15 H 0.000000 0.000000 0.890077 0.000000 16 H 0.000000 0.000000 0.000000 0.897622 Mulliken charges: 1 1 C -0.165100 2 C -0.165126 3 C -0.169129 4 C -0.212123 5 C -0.212122 6 C -0.169182 7 H 0.121456 8 H 0.121459 9 H 0.102374 10 H 0.109934 11 H 0.108002 12 H 0.104623 13 H 0.108021 14 H 0.104613 15 H 0.109923 16 H 0.102378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043644 2 C -0.043667 3 C 0.043179 4 C 0.000501 5 C 0.000512 6 C 0.043119 APT charges: 1 1 C -0.165100 2 C -0.165126 3 C -0.169129 4 C -0.212123 5 C -0.212122 6 C -0.169182 7 H 0.121456 8 H 0.121459 9 H 0.102374 10 H 0.109934 11 H 0.108002 12 H 0.104623 13 H 0.108021 14 H 0.104613 15 H 0.109923 16 H 0.102378 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043644 2 C -0.043667 3 C 0.043179 4 C 0.000501 5 C 0.000512 6 C 0.043119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0001 Z= 0.1264 Tot= 0.5606 N-N= 1.421986202692D+02 E-N=-2.403649340113D+02 KE=-2.140085526662D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.360 0.001 63.270 -7.295 0.004 28.361 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031833 0.000052889 -0.000001142 2 6 -0.000004365 -0.000043640 0.000003388 3 6 -0.000021602 0.000003706 -0.000015018 4 6 0.000020353 -0.000000169 0.000013149 5 6 0.000049485 -0.000001866 0.000024229 6 6 0.000002644 -0.000014236 -0.000013259 7 1 0.000001275 0.000000613 0.000002966 8 1 0.000001670 0.000001811 -0.000000972 9 1 0.000017711 -0.000013229 0.000011801 10 1 -0.000000742 0.000005717 -0.000003653 11 1 -0.000011595 0.000001964 -0.000008121 12 1 -0.000009750 -0.000001431 -0.000003898 13 1 0.000005437 0.000001412 0.000002491 14 1 -0.000008458 0.000007612 -0.000007595 15 1 -0.000004710 -0.000002619 -0.000003895 16 1 -0.000005520 0.000001467 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052889 RMS 0.000015663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2495 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230775 0.693148 -0.284919 2 6 0 1.229997 -0.694369 -0.284876 3 6 0 0.339933 -1.409719 0.511844 4 6 0 -1.467418 -0.697709 -0.242115 5 6 0 -1.467054 0.699012 -0.242001 6 6 0 0.341435 1.409552 0.511673 7 1 0 1.823582 1.224379 -1.046617 8 1 0 1.822184 -1.226348 -1.046529 9 1 0 0.240012 -2.495415 0.371147 10 1 0 0.076484 -1.051580 1.519840 11 1 0 -1.339327 -1.237550 -1.192340 12 1 0 -2.039075 -1.237305 0.528678 13 1 0 -1.338919 1.238982 -1.192139 14 1 0 -2.038061 1.238760 0.529151 15 1 0 0.077478 1.051691 1.519634 16 1 0 0.242982 2.495398 0.371076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387517 0.000000 3 C 2.418776 1.392373 0.000000 4 C 3.035879 2.697756 2.083730 0.000000 5 C 2.698176 3.036022 2.877539 1.396721 0.000000 6 C 1.392379 2.418784 2.819271 2.877620 2.084113 7 H 1.101731 2.148065 3.401248 3.895167 3.428075 8 H 2.148087 1.101727 2.158523 3.427539 3.895300 9 H 3.402788 2.157360 1.099326 2.554047 3.673471 10 H 2.762900 2.171449 1.101691 2.369249 2.924237 11 H 3.340124 2.778482 2.398708 1.100346 2.160955 12 H 3.883363 3.412254 2.385307 1.100944 2.161129 13 H 2.779264 3.340704 3.568994 2.160979 1.100340 14 H 3.412578 3.883276 3.559437 2.161111 1.100933 15 H 2.171418 2.762839 2.672650 2.924186 2.369245 16 H 2.157352 3.402805 3.908855 3.673881 2.554817 6 7 8 9 10 6 C 0.000000 7 H 2.158545 0.000000 8 H 3.401262 2.450727 0.000000 9 H 3.908811 4.284228 2.474591 0.000000 10 H 2.672783 3.849550 3.108739 1.852268 0.000000 11 H 3.568721 4.010775 3.164891 2.553631 3.065130 12 H 3.559912 4.843713 4.170218 2.608045 2.343605 13 H 2.399095 3.165881 4.011437 4.345412 3.821631 14 H 2.385682 4.170796 4.843657 4.377059 3.270844 15 H 1.101691 3.108752 3.849500 3.731943 2.103271 16 H 1.099327 2.474598 4.284259 4.990814 3.732081 11 12 13 14 15 11 H 0.000000 12 H 1.857834 0.000000 13 H 2.476532 3.095711 0.000000 14 H 3.095783 2.476065 1.857859 0.000000 15 H 3.821356 3.271283 3.065121 2.343407 0.000000 16 H 4.345442 4.377864 2.554336 2.609077 1.852260 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3907105 3.8931423 2.4703577 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2987047141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.050392 0.000021 0.007375 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110496325171 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.46D-03 Max=3.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.17D-04 Max=7.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.55D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.96D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.54D-07 Max=6.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.02D-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 0.001678736 -0.004076650 -0.002159697 2 6 0.001711947 0.004083593 -0.002154976 3 6 -0.014346953 0.003661201 -0.003141588 4 6 0.012867719 -0.006968555 0.005247582 5 6 0.012899401 0.006953315 0.005253462 6 6 -0.014320479 -0.003655346 -0.003134773 7 1 0.000468310 0.000172753 0.000555559 8 1 0.000469061 -0.000170795 0.000552116 9 1 -0.000186682 0.000180988 -0.000132929 10 1 0.001106078 -0.000428351 0.000289616 11 1 -0.000883336 0.000386505 -0.000130701 12 1 -0.000745235 0.000390619 -0.000532822 13 1 -0.000867584 -0.000383103 -0.000120070 14 1 -0.000743155 -0.000383348 -0.000535250 15 1 0.001103176 0.000430032 0.000289937 16 1 -0.000211003 -0.000192857 -0.000145468 ------------------------------------------------------------------- Cartesian Forces: Max 0.014346953 RMS 0.004559465 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 = 0.000011061 at pt 45 Maximum DWI gradient std dev = 0.023807799 at pt 36 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 0.24947 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232644 0.688368 -0.287360 2 6 0 1.231895 -0.689586 -0.287308 3 6 0 0.323401 -1.405536 0.507846 4 6 0 -1.452400 -0.705353 -0.235956 5 6 0 -1.451988 0.706638 -0.235831 6 6 0 0.324914 1.405376 0.507689 7 1 0 1.830638 1.227206 -1.039219 8 1 0 1.829258 -1.229150 -1.039144 9 1 0 0.237608 -2.493267 0.369304 10 1 0 0.090901 -1.056415 1.527169 11 1 0 -1.351230 -1.233599 -1.196472 12 1 0 -2.050998 -1.233290 0.523106 13 1 0 -1.350622 1.235070 -1.196206 14 1 0 -2.049943 1.234816 0.523556 15 1 0 0.091903 1.056549 1.526993 16 1 0 0.240305 2.493180 0.369074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377954 0.000000 3 C 2.417335 1.403643 0.000000 4 C 3.025650 2.684832 2.048650 0.000000 5 C 2.685188 3.025776 2.857682 1.411991 0.000000 6 C 1.403630 2.417333 2.810913 2.857802 2.049009 7 H 1.101469 2.144284 3.405363 3.893373 3.419365 8 H 2.144295 1.101467 2.166078 3.418881 3.893477 9 H 3.397662 2.161715 1.099870 2.533595 3.668831 10 H 2.764120 2.174571 1.102253 2.369311 2.932070 11 H 3.346168 2.791964 2.395548 1.100850 2.167373 12 H 3.889978 3.424876 2.380688 1.101459 2.167515 13 H 2.792516 3.346609 3.560751 2.167414 1.100834 14 H 3.425137 3.889895 3.550277 2.167527 1.101449 15 H 2.174563 2.764101 2.674718 2.932091 2.369300 16 H 2.161710 3.397659 3.902070 3.669049 2.534067 6 7 8 9 10 6 C 0.000000 7 H 2.166073 0.000000 8 H 3.405359 2.456356 0.000000 9 H 3.902076 4.285277 2.472866 0.000000 10 H 2.674793 3.850709 3.104463 1.851140 0.000000 11 H 3.560592 4.025490 3.184379 2.561801 3.086966 12 H 3.550740 4.854071 4.182945 2.617044 2.372164 13 H 2.395764 3.185141 4.026001 4.344398 3.840009 14 H 2.381026 4.183447 4.854004 4.376676 3.292445 15 H 1.102249 3.104475 3.850699 3.736666 2.112965 16 H 1.099859 2.472881 4.285276 4.986448 3.736728 11 12 13 14 15 11 H 0.000000 12 H 1.856509 0.000000 13 H 2.468669 3.088586 0.000000 14 H 3.088652 2.468107 1.856510 0.000000 15 H 3.839879 3.292898 3.086837 2.371954 0.000000 16 H 4.344284 4.377257 2.562029 2.617743 1.851137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4024743 3.9265853 2.4851682 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3851641736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000193 0.000002 0.000133 Rot= 1.000000 0.000001 0.000057 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106936099090 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.31D-03 Max=3.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.71D-04 Max=6.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.70D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.96D-08 Max=6.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.94D-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 0.002882290 -0.007071789 -0.003977589 2 6 0.002900680 0.007070916 -0.003972950 3 6 -0.028408597 0.007542762 -0.007064525 4 6 0.025961400 -0.012843453 0.010735117 5 6 0.025993940 0.012814615 0.010735791 6 6 -0.028408794 -0.007518900 -0.007049198 7 1 0.001023535 0.000400888 0.001148466 8 1 0.001025264 -0.000400985 0.001149092 9 1 -0.000410615 0.000379008 -0.000305318 10 1 0.002067196 -0.000778281 0.000743669 11 1 -0.001629061 0.000690336 -0.000358376 12 1 -0.001513375 0.000711117 -0.000930010 13 1 -0.001623668 -0.000688220 -0.000359720 14 1 -0.001510505 -0.000707264 -0.000929649 15 1 0.002070779 0.000778175 0.000746108 16 1 -0.000420469 -0.000378925 -0.000310909 ------------------------------------------------------------------- Cartesian Forces: Max 0.028408794 RMS 0.009031642 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 = 0.000011169 at pt 13 Maximum DWI gradient std dev = 0.012702354 at pt 24 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.49887 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234257 0.684322 -0.289659 2 6 0 1.233518 -0.685541 -0.289604 3 6 0 0.306787 -1.401145 0.503528 4 6 0 -1.437123 -0.712682 -0.229603 5 6 0 -1.436695 0.713951 -0.229480 6 6 0 0.308299 1.401000 0.503380 7 1 0 1.838142 1.230239 -1.031167 8 1 0 1.836771 -1.232185 -1.031088 9 1 0 0.234624 -2.490810 0.367070 10 1 0 0.104669 -1.061364 1.533290 11 1 0 -1.362069 -1.229195 -1.199701 12 1 0 -2.061892 -1.228780 0.517482 13 1 0 -1.361437 1.230672 -1.199436 14 1 0 -2.060818 1.230330 0.517934 15 1 0 0.105694 1.061496 1.533131 16 1 0 0.237269 2.490717 0.366812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369863 0.000000 3 C 2.416303 1.414206 0.000000 4 C 3.015211 2.671453 2.013129 0.000000 5 C 2.671794 3.015332 2.837369 1.426633 0.000000 6 C 1.414191 2.416300 2.802146 2.837502 2.013486 7 H 1.101152 2.141424 3.409474 3.891633 3.410837 8 H 2.141434 1.101150 2.173578 3.410372 3.891734 9 H 3.392937 2.165180 1.100545 2.512469 3.663287 10 H 2.765237 2.176807 1.103047 2.367804 2.938521 11 H 3.351214 2.803731 2.390740 1.101594 2.173180 12 H 3.895643 3.436018 2.374983 1.102193 2.173253 13 H 2.804250 3.351635 3.550989 2.173230 1.101580 14 H 3.436255 3.895552 3.539833 2.173270 1.102182 15 H 2.176805 2.765229 2.676775 2.938575 2.367815 16 H 2.165179 3.392935 3.894883 3.663477 2.512890 6 7 8 9 10 6 C 0.000000 7 H 2.173571 0.000000 8 H 3.409469 2.462424 0.000000 9 H 3.894894 4.286320 2.471003 0.000000 10 H 2.676831 3.851339 3.099256 1.849398 0.000000 11 H 3.550851 4.039624 3.203281 2.568243 3.106240 12 H 3.540304 4.863676 4.194955 2.624753 2.398725 13 H 2.390944 3.204000 4.040116 4.341748 3.856253 14 H 2.375301 4.195426 4.863604 4.374779 3.312422 15 H 1.103041 3.099270 3.851340 3.741016 2.122861 16 H 1.100535 2.471021 4.286319 4.981527 3.741061 11 12 13 14 15 11 H 0.000000 12 H 1.854311 0.000000 13 H 2.459866 3.080154 0.000000 14 H 3.080224 2.459110 1.854317 0.000000 15 H 3.856159 3.312904 3.106126 2.398521 0.000000 16 H 4.341611 4.375328 2.568406 2.625379 1.849401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4154742 3.9619118 2.5003365 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4892103375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000139 0.000000 0.000133 Rot= 1.000000 0.000000 0.000072 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(RAM1) = 0.101283259011 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.91D-04 Max=6.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.93D-05 Max=6.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.70D-07 Max=4.17D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.37D-08 Max=6.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.85D-09 Max=9.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003297627 -0.008223881 -0.005154529 2 6 0.003315752 0.008221975 -0.005151058 3 6 -0.039569075 0.010944873 -0.010758024 4 6 0.036694331 -0.016829714 0.015400228 5 6 0.036727900 0.016791268 0.015394045 6 6 -0.039571778 -0.010906880 -0.010739635 7 1 0.001514765 0.000613009 0.001707480 8 1 0.001516396 -0.000613722 0.001708617 9 1 -0.000658709 0.000548416 -0.000480101 10 1 0.002663565 -0.001035197 0.000905283 11 1 -0.002026504 0.000988058 -0.000412048 12 1 -0.001942413 0.001017391 -0.001216343 13 1 -0.002024047 -0.000987620 -0.000412490 14 1 -0.001939413 -0.001013281 -0.001215355 15 1 0.002668318 0.001034382 0.000908191 16 1 -0.000666715 -0.000549078 -0.000484261 ------------------------------------------------------------------- Cartesian Forces: Max 0.039571778 RMS 0.012583541 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 = 0.000013816 at pt 28 Maximum DWI gradient std dev = 0.007638854 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.74827 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235506 0.681073 -0.291757 2 6 0 1.234773 -0.682293 -0.291701 3 6 0 0.290114 -1.396472 0.498776 4 6 0 -1.421531 -0.719524 -0.223019 5 6 0 -1.421090 0.720776 -0.222899 6 6 0 0.291625 1.396344 0.498635 7 1 0 1.845989 1.233501 -1.022435 8 1 0 1.844625 -1.235451 -1.022350 9 1 0 0.231015 -2.488048 0.364485 10 1 0 0.117304 -1.066206 1.538019 11 1 0 -1.371526 -1.224378 -1.201936 12 1 0 -2.071420 -1.223853 0.511982 13 1 0 -1.370887 1.225856 -1.201674 14 1 0 -2.070332 1.225422 0.512438 15 1 0 0.118351 1.066333 1.537874 16 1 0 0.233625 2.487952 0.364209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363366 0.000000 3 C 2.415554 1.423828 0.000000 4 C 3.004371 2.657453 1.977114 0.000000 5 C 2.657785 3.004488 2.816341 1.440300 0.000000 6 C 1.423813 2.415552 2.792816 2.816484 1.977472 7 H 1.100798 2.139584 3.413442 3.889737 3.402345 8 H 2.139593 1.100796 2.180884 3.401895 3.889838 9 H 3.388655 2.167686 1.101392 2.490732 3.656641 10 H 2.766123 2.178073 1.104067 2.364203 2.942922 11 H 3.354965 2.813393 2.383923 1.102569 2.178210 12 H 3.900064 3.445303 2.367872 1.103146 2.178202 13 H 2.813898 3.355376 3.539359 2.178264 1.102554 14 H 3.445520 3.899966 3.527920 2.178222 1.103133 15 H 2.178075 2.766123 2.678551 2.943003 2.364236 16 H 2.167687 3.388653 3.887165 3.656813 2.491122 6 7 8 9 10 6 C 0.000000 7 H 2.180875 0.000000 8 H 3.413437 2.468953 0.000000 9 H 3.887180 4.287378 2.469017 0.000000 10 H 2.678592 3.851353 3.093181 1.847092 0.000000 11 H 3.539237 4.052875 3.221180 2.572678 3.122337 12 H 3.528398 4.872280 4.205915 2.630808 2.422420 13 H 2.384128 3.221875 4.053358 4.337283 3.869648 14 H 2.368174 4.206361 4.872203 4.371263 3.330033 15 H 1.104060 3.093195 3.851361 3.744751 2.132539 16 H 1.101382 2.469038 4.287377 4.976001 3.744783 11 12 13 14 15 11 H 0.000000 12 H 1.851315 0.000000 13 H 2.450234 3.070576 0.000000 14 H 3.070656 2.449275 1.851325 0.000000 15 H 3.869581 3.330542 3.122243 2.422223 0.000000 16 H 4.337133 4.371792 2.572807 2.631382 1.847100 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4303350 3.9998861 2.5161990 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6168806025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000084 0.000000 0.000137 Rot= 1.000000 0.000000 0.000089 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(RAM1) = 0.940780644841E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.60D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=2.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.06D-04 Max=5.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.67D-05 Max=5.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.30D-07 Max=2.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.05D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.18D-09 Max=5.67D-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 0.002945092 -0.007908395 -0.005628747 2 6 0.002961954 0.007906694 -0.005625968 3 6 -0.047506696 0.013821650 -0.014137395 4 6 0.044796955 -0.018750012 0.019083776 5 6 0.044830560 0.018703525 0.019073982 6 6 -0.047510997 -0.013775193 -0.014116596 7 1 0.001883113 0.000788842 0.002193308 8 1 0.001884544 -0.000790008 0.002194549 9 1 -0.000946943 0.000716609 -0.000660918 10 1 0.002872313 -0.001175177 0.000812590 11 1 -0.002066684 0.001246145 -0.000300192 12 1 -0.002001860 0.001279908 -0.001369945 13 1 -0.002065922 -0.001246302 -0.000301061 14 1 -0.001999103 -0.001275698 -0.001368775 15 1 0.002877736 0.001174207 0.000815692 16 1 -0.000954062 -0.000716797 -0.000664302 ------------------------------------------------------------------- Cartesian Forces: Max 0.047510997 RMS 0.015148599 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 = 0.000011765 at pt 45 Maximum DWI gradient std dev = 0.005160528 at pt 47 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.99766 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236371 0.678535 -0.293639 2 6 0 1.235644 -0.679754 -0.293582 3 6 0 0.273433 -1.391522 0.493575 4 6 0 -1.405654 -0.725831 -0.216214 5 6 0 -1.405202 0.727067 -0.216098 6 6 0 0.274942 1.391410 0.493441 7 1 0 1.854022 1.236956 -1.013073 8 1 0 1.852663 -1.238912 -1.012983 9 1 0 0.226687 -2.484976 0.361520 10 1 0 0.128518 -1.070803 1.541315 11 1 0 -1.379360 -1.219236 -1.203148 12 1 0 -2.079322 -1.218605 0.506784 13 1 0 -1.378720 1.220712 -1.202890 14 1 0 -2.078223 1.220190 0.507245 15 1 0 0.129587 1.070926 1.541183 16 1 0 0.229271 2.484880 0.361232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358289 0.000000 3 C 2.414972 1.432508 0.000000 4 C 2.993081 2.642833 1.940690 0.000000 5 C 2.643157 2.993196 2.794614 1.452898 0.000000 6 C 1.432492 2.414969 2.782932 2.794767 1.941051 7 H 1.100414 2.138653 3.417184 3.887544 3.393773 8 H 2.138661 1.100412 2.187916 3.393335 3.887645 9 H 3.384745 2.169327 1.102391 2.468381 3.648826 10 H 2.766690 2.178416 1.105269 2.358304 2.945018 11 H 3.357200 2.820744 2.374926 1.103711 2.182437 12 H 3.903030 3.452528 2.359138 1.104256 2.182347 13 H 2.821241 3.357605 3.525814 2.182494 1.103696 14 H 3.452730 3.902926 3.514472 2.182370 1.104243 15 H 2.178420 2.766697 2.679893 2.945123 2.358358 16 H 2.169330 3.384743 3.878912 3.648985 2.468748 6 7 8 9 10 6 C 0.000000 7 H 2.187906 0.000000 8 H 3.417179 2.475868 0.000000 9 H 3.878931 4.288415 2.466928 0.000000 10 H 2.679920 3.850716 3.086321 1.844300 0.000000 11 H 3.525705 4.064943 3.237673 2.574815 3.134933 12 H 3.514956 4.879646 4.215520 2.634858 2.442674 13 H 2.375137 3.238351 4.065421 4.330916 3.879879 14 H 2.359426 4.215946 4.879564 4.366017 3.344795 15 H 1.105261 3.086335 3.850729 3.747730 2.141729 16 H 1.102380 2.466951 4.288414 4.969857 3.747750 11 12 13 14 15 11 H 0.000000 12 H 1.847651 0.000000 13 H 2.439947 3.060081 0.000000 14 H 3.060172 2.438796 1.847665 0.000000 15 H 3.879835 3.345328 3.134863 2.442485 0.000000 16 H 4.330757 4.366531 2.574924 2.635391 1.844312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4472854 4.0407388 2.5328735 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7704328719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000031 0.000000 0.000145 Rot= 1.000000 0.000000 0.000106 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(RAM1) = 0.857854510239E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.29D-04 Max=4.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.87D-05 Max=4.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.77D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002109123 -0.006873689 -0.005614510 2 6 0.002124115 0.006872778 -0.005612209 3 6 -0.052953116 0.016215384 -0.017176727 4 6 0.050803337 -0.019218232 0.021950814 5 6 0.050836757 0.019166014 0.021938680 6 6 -0.052959416 -0.016163586 -0.017154337 7 1 0.002132631 0.000927402 0.002602365 8 1 0.002133808 -0.000928858 0.002603600 9 1 -0.001253174 0.000872669 -0.000839856 10 1 0.002791876 -0.001218432 0.000570615 11 1 -0.001853295 0.001448791 -0.000096686 12 1 -0.001799699 0.001482284 -0.001403042 13 1 -0.001853573 -0.001449540 -0.000097840 14 1 -0.001797346 -0.001478218 -0.001401915 15 1 0.002797649 0.001217611 0.000573721 16 1 -0.001259678 -0.000872375 -0.000842672 ------------------------------------------------------------------- Cartesian Forces: Max 0.052959416 RMS 0.016973920 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 = 0.000008682 at pt 45 Maximum DWI gradient std dev = 0.003850044 at pt 47 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.24706 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236864 0.676584 -0.295306 2 6 0 1.236141 -0.677804 -0.295249 3 6 0 0.256791 -1.386323 0.487945 4 6 0 -1.389543 -0.731604 -0.209214 5 6 0 -1.389081 0.732824 -0.209102 6 6 0 0.258297 1.386228 0.487817 7 1 0 1.862095 1.240560 -1.003147 8 1 0 1.860739 -1.242521 -1.003053 9 1 0 0.221624 -2.481620 0.358174 10 1 0 0.138150 -1.075067 1.543237 11 1 0 -1.385468 -1.213861 -1.203385 12 1 0 -2.085481 -1.213144 0.502034 13 1 0 -1.384830 1.215334 -1.203131 14 1 0 -2.084374 1.214743 0.502498 15 1 0 0.139240 1.075188 1.543117 16 1 0 0.224185 2.481525 0.357877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354388 0.000000 3 C 2.414459 1.440319 0.000000 4 C 2.981345 2.627644 1.903970 0.000000 5 C 2.627961 2.981457 2.772283 1.464429 0.000000 6 C 1.440302 2.414456 2.772551 2.772444 1.904334 7 H 1.100009 2.138471 3.420653 3.884959 3.385032 8 H 2.138479 1.100007 2.194631 3.384605 3.885059 9 H 3.381124 2.170244 1.103518 2.445474 3.639893 10 H 2.766892 2.177942 1.106615 2.350084 2.944757 11 H 3.357829 2.825757 2.363758 1.104973 2.185909 12 H 3.904459 3.457661 2.348707 1.105479 2.185745 13 H 2.826248 3.358231 3.510453 2.185970 1.104956 14 H 3.457850 3.904351 3.499544 2.185771 1.105465 15 H 2.177949 2.766905 2.680717 2.944884 2.350159 16 H 2.170249 3.381123 3.870172 3.640043 2.445822 6 7 8 9 10 6 C 0.000000 7 H 2.194621 0.000000 8 H 3.420649 2.483081 0.000000 9 H 3.870193 4.289401 2.464753 0.000000 10 H 2.680730 3.849439 3.078790 1.841123 0.000000 11 H 3.510355 4.075652 3.252509 2.574572 3.143979 12 H 3.500033 4.885651 4.223601 2.636752 2.459208 13 H 2.363975 3.253175 4.076126 4.322712 3.886893 14 H 2.348985 4.224008 4.885566 4.359077 3.356483 15 H 1.106606 3.078804 3.849457 3.749901 2.150255 16 H 1.103506 2.464778 4.289401 4.963146 3.749910 11 12 13 14 15 11 H 0.000000 12 H 1.843495 0.000000 13 H 2.429196 3.048935 0.000000 14 H 3.049037 2.427888 1.843511 0.000000 15 H 3.886869 3.357037 3.143932 2.459028 0.000000 16 H 4.322546 4.359578 2.574668 2.637251 1.841139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4663645 4.0844794 2.5503831 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9500364266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000017 0.000000 0.000156 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(RAM1) = 0.767287587681E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.62D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.63D-08 Max=9.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001054971 -0.005664273 -0.005328427 2 6 0.001068059 0.005664426 -0.005326517 3 6 -0.056635583 0.018157259 -0.019847257 4 6 0.055238839 -0.018854957 0.024175172 5 6 0.055272698 0.018799061 0.024161912 6 6 -0.056644838 -0.018102519 -0.019824300 7 1 0.002284606 0.001032863 0.002943555 8 1 0.002285522 -0.001034489 0.002944725 9 1 -0.001552481 0.001007961 -0.001008958 10 1 0.002530126 -0.001195651 0.000264538 11 1 -0.001494468 0.001598348 0.000139701 12 1 -0.001445763 0.001625799 -0.001344845 13 1 -0.001495320 -0.001599673 0.000138396 14 1 -0.001443854 -0.001622040 -0.001343891 15 1 0.002535991 0.001195129 0.000267523 16 1 -0.001558505 -0.001007244 -0.001011327 ------------------------------------------------------------------- Cartesian Forces: Max 0.056644838 RMS 0.018282855 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 = 0.000006260 at pt 45 Maximum DWI gradient std dev = 0.002894922 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.49646 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237013 0.675094 -0.296773 2 6 0 1.236294 -0.676314 -0.296715 3 6 0 0.240228 -1.380919 0.481925 4 6 0 -1.373255 -0.736879 -0.202050 5 6 0 -1.372783 0.738083 -0.201942 6 6 0 0.241732 1.380840 0.481804 7 1 0 1.870095 1.244271 -0.992720 8 1 0 1.868743 -1.246238 -0.992623 9 1 0 0.215868 -2.478023 0.354468 10 1 0 0.146168 -1.078960 1.543911 11 1 0 -1.389878 -1.208336 -1.202752 12 1 0 -2.089912 -1.207565 0.497826 13 1 0 -1.389243 1.209804 -1.202503 14 1 0 -2.088798 1.209177 0.498293 15 1 0 0.147278 1.079080 1.543802 16 1 0 0.218409 2.477931 0.354163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351409 0.000000 3 C 2.413948 1.447375 0.000000 4 C 2.969199 2.611967 1.867066 0.000000 5 C 2.612278 2.969307 2.749481 1.474962 0.000000 6 C 1.447357 2.413944 2.761759 2.749649 1.867432 7 H 1.099589 2.138872 3.423838 3.881937 3.376065 8 H 2.138880 1.099587 2.201020 3.375648 3.882035 9 H 3.377721 2.170591 1.104751 2.422107 3.629978 10 H 2.766725 2.176788 1.108080 2.339668 2.942254 11 H 3.356883 2.828556 2.350567 1.106324 2.188712 12 H 3.904385 3.460804 2.336634 1.106783 2.188492 13 H 2.829043 3.357281 3.493468 2.188775 1.106307 14 H 3.460982 3.904273 3.483279 2.188519 1.106768 15 H 2.176796 2.766743 2.681010 2.942401 2.339761 16 H 2.170598 3.377721 3.861027 3.630120 2.422440 6 7 8 9 10 6 C 0.000000 7 H 2.201009 0.000000 8 H 3.423834 2.490510 0.000000 9 H 3.861050 4.290321 2.462507 0.000000 10 H 2.681010 3.847574 3.070708 1.837665 0.000000 11 H 3.493381 4.084950 3.265608 2.572053 3.149656 12 H 3.483771 4.890284 4.230115 2.636519 2.472020 13 H 2.350792 3.266265 4.085421 4.312842 3.890850 14 H 2.336902 4.230507 4.890197 4.350588 3.365109 15 H 1.108070 3.070721 3.847596 3.751293 2.158040 16 H 1.104738 2.462535 4.290323 4.955955 3.751292 11 12 13 14 15 11 H 0.000000 12 H 1.839025 0.000000 13 H 2.418140 3.037388 0.000000 14 H 3.037501 2.416743 1.839044 0.000000 15 H 3.890845 3.365684 3.149631 2.471851 0.000000 16 H 4.312672 4.351077 2.572140 2.636990 1.837685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4874676 4.1309616 2.5686776 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1543022193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000060 0.000000 0.000170 Rot= 1.000000 0.000000 0.000138 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(RAM1) = 0.671321391795E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.09D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.18D-04 Max=2.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.93D-05 Max=3.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-06 Max=4.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.20D-07 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=7.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=9.52D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=1.21D-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 -0.000047887 -0.004542857 -0.004910926 2 6 -0.000036409 0.004544141 -0.004909374 3 6 -0.058997606 0.019658320 -0.022111532 4 6 0.058416317 -0.018052439 0.025857245 5 6 0.058452041 0.017994882 0.025844170 6 6 -0.059011380 -0.019602777 -0.022089263 7 1 0.002360819 0.001110527 0.003226710 8 1 0.002361495 -0.001112230 0.003227783 9 1 -0.001825860 0.001117680 -0.001162970 10 1 0.002170757 -0.001133995 -0.000052292 11 1 -0.001072479 0.001703798 0.000372637 12 1 -0.001021391 0.001718805 -0.001224846 13 1 -0.001073555 -0.001705625 0.000371294 14 1 -0.001019881 -0.001715431 -0.001224132 15 1 0.002176510 0.001133827 -0.000049523 16 1 -0.001831492 -0.001116628 -0.001164980 ------------------------------------------------------------------- Cartesian Forces: Max 0.059011380 RMS 0.019199184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004948 at pt 33 Maximum DWI gradient std dev = 0.002230387 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.74586 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236855 0.673953 -0.298060 2 6 0 1.236139 -0.675173 -0.298002 3 6 0 0.223775 -1.375357 0.475562 4 6 0 -1.356842 -0.741705 -0.194753 5 6 0 -1.356359 0.742893 -0.194648 6 6 0 0.225274 1.375292 0.475447 7 1 0 1.877955 1.248063 -0.981830 8 1 0 1.876604 -1.250036 -0.981729 9 1 0 0.209486 -2.474236 0.350421 10 1 0 0.152640 -1.082488 1.543496 11 1 0 -1.392714 -1.202709 -1.201374 12 1 0 -2.092720 -1.201936 0.494205 13 1 0 -1.392083 1.204170 -1.201129 14 1 0 -2.091602 1.203558 0.494674 15 1 0 0.153768 1.082608 1.543395 16 1 0 0.212009 2.474148 0.350111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349126 0.000000 3 C 2.413399 1.453802 0.000000 4 C 2.956692 2.595888 1.830078 0.000000 5 C 2.596191 2.956795 2.726351 1.484599 0.000000 6 C 1.453784 2.413395 2.750649 2.726525 1.830443 7 H 1.099159 2.139716 3.426753 3.878476 3.366844 8 H 2.139724 1.099157 2.207090 3.366438 3.878572 9 H 3.374480 2.170507 1.106075 2.398387 3.619240 10 H 2.766214 2.175084 1.109646 2.327268 2.937727 11 H 3.354471 2.829354 2.335585 1.107744 2.190933 12 H 3.902911 3.462134 2.323052 1.108148 2.190686 13 H 2.829838 3.354865 3.475090 2.190997 1.107726 14 H 3.462302 3.902797 3.465853 2.190715 1.108133 15 H 2.175094 2.766236 2.680813 2.937894 2.327377 16 H 2.170516 3.374480 3.851567 3.619376 2.398705 6 7 8 9 10 6 C 0.000000 7 H 2.207079 0.000000 8 H 3.426748 2.498100 0.000000 9 H 3.851591 4.291176 2.460198 0.000000 10 H 2.680800 3.845185 3.062170 1.834018 0.000000 11 H 3.475012 4.092892 3.277030 2.567468 3.152282 12 H 3.466346 4.893611 4.235119 2.634307 2.481314 13 H 2.335816 3.277677 4.093359 4.301512 3.892036 14 H 2.323311 4.235496 4.893521 4.340735 3.370853 15 H 1.109635 3.062182 3.845211 3.751990 2.165096 16 H 1.106060 2.460229 4.291180 4.948385 3.751980 11 12 13 14 15 11 H 0.000000 12 H 1.834392 0.000000 13 H 2.406880 3.025623 0.000000 14 H 3.025747 2.405494 1.834414 0.000000 15 H 3.892048 3.371446 3.152277 2.481155 0.000000 16 H 4.301340 4.341214 2.567548 2.634752 1.834040 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5104167 4.1799618 2.5876676 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3810728085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000097 0.000000 0.000186 Rot= 1.000000 0.000000 0.000152 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(RAM1) = 0.571747275076E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.11D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.60D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.14D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=9.26D-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 -0.001104426 -0.003595439 -0.004438602 2 6 -0.001094115 0.003597802 -0.004437388 3 6 -0.060209610 0.020697374 -0.023911942 4 6 0.060433175 -0.016998099 0.027019428 5 6 0.060472832 0.016941073 0.027007997 6 6 -0.060230025 -0.020643229 -0.023891867 7 1 0.002378864 0.001164983 0.003458951 8 1 0.002379338 -0.001166685 0.003459898 9 1 -0.002060656 0.001198464 -0.001298981 10 1 0.001771292 -0.001053580 -0.000349282 11 1 -0.000642788 0.001774145 0.000581518 12 1 -0.000581032 0.001770270 -0.001066445 13 1 -0.000643820 -0.001776361 0.000580235 14 1 -0.000579820 -0.001767286 -0.001066002 15 1 0.001776765 0.001053759 -0.000346814 16 1 -0.002065974 -0.001197192 -0.001300703 ------------------------------------------------------------------- Cartesian Forces: Max 0.060472832 RMS 0.019759340 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 = 0.000004837 at pt 19 Maximum DWI gradient std dev = 0.001777007 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.99528 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236425 0.673070 -0.299192 2 6 0 1.235711 -0.674289 -0.299133 3 6 0 0.207451 -1.369680 0.468902 4 6 0 -1.340347 -0.746133 -0.187349 5 6 0 -1.339853 0.747306 -0.187247 6 6 0 0.208944 1.369630 0.468792 7 1 0 1.885653 1.251928 -0.970472 8 1 0 1.884303 -1.253907 -0.970368 9 1 0 0.202541 -2.470306 0.346045 10 1 0 0.157695 -1.085692 1.542148 11 1 0 -1.394148 -1.196996 -1.199374 12 1 0 -2.094057 -1.196289 0.491178 13 1 0 -1.393520 1.198450 -1.199134 14 1 0 -2.092935 1.197920 0.491648 15 1 0 0.158841 1.085813 1.542055 16 1 0 0.205048 2.470222 0.345729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347360 0.000000 3 C 2.412796 1.459714 0.000000 4 C 2.943875 2.579483 1.793085 0.000000 5 C 2.579777 2.943974 2.703019 1.493439 0.000000 6 C 1.459696 2.412792 2.739311 2.703197 1.793445 7 H 1.098722 2.140895 3.429430 3.874610 3.357376 8 H 2.140903 1.098720 2.212856 3.356981 3.874702 9 H 3.371359 2.170109 1.107472 2.374402 3.607825 10 H 2.765400 2.172945 1.111298 2.313135 2.931439 11 H 3.350730 2.828395 2.319070 1.109219 2.192638 12 H 3.900167 3.461854 2.308139 1.109558 2.192406 13 H 2.828874 3.351120 3.455538 2.192701 1.109201 14 H 3.462013 3.900050 3.447443 2.192434 1.109542 15 H 2.172956 2.765427 2.680199 2.931625 2.313256 16 H 2.170119 3.371359 3.841878 3.607957 2.374704 6 7 8 9 10 6 C 0.000000 7 H 2.212845 0.000000 8 H 3.429425 2.505836 0.000000 9 H 3.841902 4.291982 2.457823 0.000000 10 H 2.680173 3.842338 3.053230 1.830254 0.000000 11 H 3.455467 4.099600 3.286933 2.561065 3.152230 12 H 3.447935 4.895741 4.238725 2.630313 2.487400 13 H 2.319303 3.287571 4.100063 4.288911 3.890784 14 H 2.308388 4.239089 4.895648 4.329699 3.373984 15 H 1.111286 3.053239 3.842367 3.752110 2.171504 16 H 1.107457 2.457856 4.291986 4.940528 3.752090 11 12 13 14 15 11 H 0.000000 12 H 1.829710 0.000000 13 H 2.395446 3.013748 0.000000 14 H 3.013882 2.394209 1.829734 0.000000 15 H 3.890813 3.374593 3.152242 2.487251 0.000000 16 H 4.288736 4.330166 2.561137 2.630736 1.830279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5350192 4.2312421 2.6072501 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6280601356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000127 0.000000 0.000205 Rot= 1.000000 0.000000 0.000165 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(RAM1) = 0.470323149875E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.17D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=4.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.62D-08 Max=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.37D-09 Max=5.96D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002061748 -0.002825077 -0.003948489 2 6 -0.002052088 0.002828391 -0.003947589 3 6 -0.060236321 0.021215179 -0.025163992 4 6 0.061213091 -0.015740989 0.027619923 5 6 0.061259058 0.015686957 0.027611686 6 6 -0.060265794 -0.021164848 -0.025147796 7 1 0.002351599 0.001199099 0.003643785 8 1 0.002351926 -0.001200731 0.003644580 9 1 -0.002248421 0.001246560 -0.001415509 10 1 0.001369217 -0.000968124 -0.000608942 11 1 -0.000240615 0.001815580 0.000754522 12 1 -0.000160162 0.001786835 -0.000885933 13 1 -0.000241395 -0.001818040 0.000753393 14 1 -0.000159114 -0.001784194 -0.000885766 15 1 0.001374266 0.000968605 -0.000606864 16 1 -0.002253500 -0.001245203 -0.001417009 ------------------------------------------------------------------- Cartesian Forces: Max 0.061259058 RMS 0.019936613 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 = 0.000005356 at pt 19 Maximum DWI gradient std dev = 0.001481460 at pt 47 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.24470 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235751 0.672378 -0.300190 2 6 0 1.235040 -0.673595 -0.300132 3 6 0 0.191274 -1.363933 0.461979 4 6 0 -1.323804 -0.750199 -0.179857 5 6 0 -1.323297 0.751357 -0.179756 6 6 0 0.192757 1.363896 0.461872 7 1 0 1.893214 1.255879 -0.958584 8 1 0 1.891866 -1.257863 -0.958478 9 1 0 0.195069 -2.466271 0.341321 10 1 0 0.161491 -1.088636 1.540007 11 1 0 -1.394359 -1.191178 -1.196861 12 1 0 -2.094085 -1.190622 0.488734 13 1 0 -1.393733 1.192623 -1.196624 14 1 0 -2.092960 1.192262 0.489204 15 1 0 0.162651 1.088759 1.539920 16 1 0 0.197559 2.466191 0.341001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345973 0.000000 3 C 2.412136 1.465206 0.000000 4 C 2.930790 2.562815 1.756156 0.000000 5 C 2.563098 2.930882 2.679590 1.501556 0.000000 6 C 1.465188 2.412131 2.727830 2.679771 1.756505 7 H 1.098277 2.142340 3.431911 3.870397 3.347695 8 H 2.142348 1.098275 2.218324 3.347313 3.870484 9 H 3.368334 2.169491 1.108928 2.350214 3.595844 10 H 2.764332 2.170456 1.113024 2.297514 2.923654 11 H 3.345794 2.825908 2.301266 1.110738 2.193854 12 H 3.896278 3.460159 2.292077 1.110999 2.193691 13 H 2.826383 3.346180 3.434995 2.193915 1.110720 14 H 3.460309 3.896159 3.428206 2.193717 1.110984 15 H 2.170466 2.764363 2.679268 2.923858 2.297644 16 H 2.169501 3.368335 3.832040 3.595971 2.350499 6 7 8 9 10 6 C 0.000000 7 H 2.218314 0.000000 8 H 3.431907 2.513742 0.000000 9 H 3.832065 4.292767 2.455371 0.000000 10 H 2.679229 3.839085 3.043890 1.826432 0.000000 11 H 3.434929 4.105241 3.295535 2.553067 3.149863 12 H 3.428693 4.896800 4.241079 2.624736 2.490622 13 H 2.301499 3.296163 4.105698 4.275170 3.887418 14 H 2.292314 4.241429 4.896706 4.317616 3.374793 15 H 1.113011 3.043896 3.839116 3.751790 2.177395 16 H 1.108913 2.455407 4.292773 4.932463 3.751762 11 12 13 14 15 11 H 0.000000 12 H 1.825061 0.000000 13 H 2.383801 3.001797 0.000000 14 H 3.001940 2.382884 1.825085 0.000000 15 H 3.887463 3.375416 3.149889 2.490481 0.000000 16 H 4.274994 4.318072 2.553131 2.625136 1.826457 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5611053 4.2845887 2.6273255 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8932543290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000152 0.000000 0.000226 Rot= 1.000000 0.000000 0.000178 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(RAM1) = 0.369057769805E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.24D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.97D-08 Max=5.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002885441 -0.002204882 -0.003455478 2 6 -0.002875884 0.002208968 -0.003454860 3 6 -0.058900423 0.021115771 -0.025756252 4 6 0.060550891 -0.014246824 0.027568607 5 6 0.060605312 0.014198447 0.027565035 6 6 -0.058941157 -0.021071851 -0.025745627 7 1 0.002287793 0.001213457 0.003780786 8 1 0.002288048 -0.001214953 0.003781400 9 1 -0.002382365 0.001256767 -0.001511592 10 1 0.000988806 -0.000886783 -0.000820053 11 1 0.000111771 0.001830405 0.000883718 12 1 0.000217090 0.001771592 -0.000693519 13 1 0.000111407 -0.001832936 0.000882833 14 1 0.000218130 -0.001769198 -0.000693613 15 1 0.000993299 0.000887492 -0.000818454 16 1 -0.002387278 -0.001255471 -0.001512932 ------------------------------------------------------------------- Cartesian Forces: Max 0.060605312 RMS 0.019661252 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= -0.0004738853 Current lowest Hessian eigenvalue = 0.0020900782 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006288 at pt 19 Maximum DWI gradient std dev = 0.001315361 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.49413 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234852 0.671824 -0.301077 2 6 0 1.234143 -0.673041 -0.301018 3 6 0 0.175259 -1.358161 0.454816 4 6 0 -1.307244 -0.753917 -0.172285 5 6 0 -1.306720 0.755064 -0.172185 6 6 0 0.176729 1.358134 0.454712 7 1 0 1.900714 1.259948 -0.946026 8 1 0 1.899366 -1.261937 -0.945919 9 1 0 0.187060 -2.462169 0.336194 10 1 0 0.164185 -1.091409 1.537183 11 1 0 -1.393513 -1.185201 -1.193923 12 1 0 -2.092950 -1.184906 0.486862 13 1 0 -1.392887 1.186639 -1.193688 14 1 0 -2.091821 1.186553 0.487332 15 1 0 0.165360 1.091535 1.537101 16 1 0 0.189535 2.462093 0.335870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344865 0.000000 3 C 2.411421 1.470344 0.000000 4 C 2.917461 2.545930 1.719355 0.000000 5 C 2.546199 2.917545 2.656146 1.508981 0.000000 6 C 1.470327 2.411415 2.716295 2.656325 1.719685 7 H 1.097826 2.144014 3.434246 3.865918 3.337869 8 H 2.144022 1.097824 2.223480 3.337505 3.865998 9 H 3.365396 2.168733 1.110425 2.325858 3.583352 10 H 2.763063 2.167677 1.114808 2.280633 2.914612 11 H 3.339763 2.822085 2.282389 1.112291 2.194564 12 H 3.891344 3.457212 2.275042 1.112457 2.194535 13 H 2.822552 3.340143 3.413598 2.194620 1.112273 14 H 3.457352 3.891224 3.408266 2.194557 1.112442 15 H 2.167687 2.763097 2.678142 2.914834 2.280765 16 H 2.168744 3.365397 3.822131 3.583474 2.326122 6 7 8 9 10 6 C 0.000000 7 H 2.223473 0.000000 8 H 3.434242 2.521885 0.000000 9 H 3.822155 4.293582 2.452827 0.000000 10 H 2.678090 3.835458 3.034094 1.822602 0.000000 11 H 3.413534 4.110004 3.303096 2.543642 3.145498 12 H 3.408744 4.896921 4.242332 2.617737 2.491300 13 H 2.282615 3.303713 4.110455 4.260348 3.882220 14 H 2.275263 4.242668 4.896824 4.304569 3.373553 15 H 1.114796 3.034096 3.835491 3.751194 2.182944 16 H 1.110411 2.452864 4.293588 4.924262 3.751156 11 12 13 14 15 11 H 0.000000 12 H 1.820509 0.000000 13 H 2.371840 2.989743 0.000000 14 H 2.989895 2.371460 1.820532 0.000000 15 H 3.882280 3.374188 3.145534 2.491166 0.000000 16 H 4.260171 4.305013 2.543696 2.618115 1.822627 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5885483 4.3398334 2.6478043 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1751377864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000173 0.000000 0.000251 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.270392532513E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.27D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.74D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.59D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.34D-09 Max=3.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003544249 -0.001702115 -0.002962253 2 6 -0.003534234 0.001706738 -0.002961865 3 6 -0.055935160 0.020272780 -0.025555217 4 6 0.058153026 -0.012437890 0.026741982 5 6 0.058217009 0.012397798 0.026744171 6 6 -0.055988365 -0.020237826 -0.025551550 7 1 0.002192879 0.001205861 0.003865055 8 1 0.002193151 -0.001207152 0.003865462 9 1 -0.002454960 0.001221975 -0.001585974 10 1 0.000646766 -0.000816091 -0.000973464 11 1 0.000398874 0.001816702 0.000962170 12 1 0.000532102 0.001723638 -0.000495078 13 1 0.000399055 -0.001819104 0.000961605 14 1 0.000533293 -0.001721361 -0.000495404 15 1 0.000650581 0.000816934 -0.000972431 16 1 -0.002459767 -0.001220886 -0.001587209 ------------------------------------------------------------------- Cartesian Forces: Max 0.058217009 RMS 0.018836183 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 = 0.000007478 at pt 19 Maximum DWI gradient std dev = 0.001271646 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.74356 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233733 0.671374 -0.301868 2 6 0 1.233027 -0.672589 -0.301810 3 6 0 0.159436 -1.352416 0.447420 4 6 0 -1.290695 -0.757272 -0.164636 5 6 0 -1.290151 0.758409 -0.164534 6 6 0 0.160889 1.352398 0.447315 7 1 0 1.908287 1.264194 -0.932546 8 1 0 1.906941 -1.266187 -0.932437 9 1 0 0.178446 -2.458036 0.330544 10 1 0 0.165928 -1.094131 1.533752 11 1 0 -1.391743 -1.178974 -1.190624 12 1 0 -2.090767 -1.179079 0.485572 13 1 0 -1.391115 1.180404 -1.190391 14 1 0 -2.089633 1.180734 0.486040 15 1 0 0.167115 1.094259 1.533673 16 1 0 0.180904 2.457963 0.330215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343963 0.000000 3 C 2.410657 1.475164 0.000000 4 C 2.903894 2.528866 1.682762 0.000000 5 C 2.529116 2.903968 2.632749 1.515681 0.000000 6 C 1.475149 2.410652 2.704814 2.632924 1.683063 7 H 1.097367 2.145911 3.436486 3.861282 3.328013 8 H 2.145919 1.097365 2.228276 3.327670 3.861355 9 H 3.362555 2.167910 1.111943 2.301342 3.570349 10 H 2.761651 2.164644 1.116634 2.262686 2.904521 11 H 3.332686 2.817061 2.262614 1.113865 2.194683 12 H 3.885426 3.453131 2.257192 1.113915 2.194876 13 H 2.817518 3.333059 3.391432 2.194732 1.113848 14 H 3.453260 3.885304 3.387720 2.194892 1.113901 15 H 2.164652 2.761687 2.676980 2.904760 2.262813 16 H 2.167920 3.362554 3.812241 3.570465 2.301579 6 7 8 9 10 6 C 0.000000 7 H 2.228273 0.000000 8 H 3.436481 2.530382 0.000000 9 H 3.812263 4.294501 2.450167 0.000000 10 H 2.676915 3.831467 3.023709 1.818819 0.000000 11 H 3.391365 4.114107 3.309921 2.532872 3.139389 12 H 3.388184 4.896231 4.242641 2.609424 2.489693 13 H 2.262826 3.310523 4.114550 4.244409 3.875416 14 H 2.257391 4.242961 4.896131 4.290572 3.370499 15 H 1.116623 3.023705 3.831501 3.750526 2.188390 16 H 1.111929 2.450204 4.294507 4.915999 3.750479 11 12 13 14 15 11 H 0.000000 12 H 1.816114 0.000000 13 H 2.359379 2.977503 0.000000 14 H 2.977663 2.359814 1.816136 0.000000 15 H 3.875490 3.371144 3.139431 2.489563 0.000000 16 H 4.244229 4.291002 2.532912 2.609776 1.818843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6172728 4.3968618 2.6686046 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4727485480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000194 0.000000 0.000282 Rot= 1.000000 0.000000 0.000210 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(RAM1) = 0.177304103208E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.12D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.54D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.41D-08 Max=3.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.18D-09 Max=2.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003999154 -0.001286799 -0.002463761 2 6 -0.003988162 0.001291657 -0.002463507 3 6 -0.051031193 0.018539568 -0.024414039 4 6 0.053675462 -0.010225105 0.024997901 5 6 0.053748028 0.010195495 0.025006141 6 6 -0.051096006 -0.018515684 -0.024417952 7 1 0.002069384 0.001170557 0.003885920 8 1 0.002069788 -0.001171572 0.003886101 9 1 -0.002455575 0.001133100 -0.001636295 10 1 0.000356554 -0.000761744 -0.001059786 11 1 0.000607050 0.001768008 0.000982550 12 1 0.000767602 0.001637810 -0.000294132 13 1 0.000607855 -0.001770062 0.000982355 14 1 0.000769082 -0.001635495 -0.000294643 15 1 0.000359583 0.000762606 -0.001059381 16 1 -0.002460298 -0.001132340 -0.001637474 ------------------------------------------------------------------- Cartesian Forces: Max 0.053748028 RMS 0.017350915 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 = 0.000008788 at pt 19 Maximum DWI gradient std dev = 0.001371021 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99300 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232383 0.670999 -0.302579 2 6 0 1.231682 -0.672213 -0.302520 3 6 0 0.143853 -1.346777 0.439767 4 6 0 -1.274200 -0.760198 -0.156895 5 6 0 -1.273632 0.761327 -0.156789 6 6 0 0.145283 1.346765 0.439661 7 1 0 1.916166 1.268708 -0.917703 8 1 0 1.914821 -1.270704 -0.917595 9 1 0 0.169069 -2.453925 0.324142 10 1 0 0.166855 -1.096980 1.529754 11 1 0 -1.389152 -1.172353 -1.187011 12 1 0 -2.087613 -1.173045 0.484917 13 1 0 -1.388520 1.173776 -1.186778 14 1 0 -2.086472 1.174710 0.485383 15 1 0 0.168051 1.097112 1.529676 16 1 0 0.171509 2.453854 0.323809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343212 0.000000 3 C 2.409854 1.479661 0.000000 4 C 2.890071 2.511651 1.646498 0.000000 5 C 2.511877 2.890133 2.609453 1.521525 0.000000 6 C 1.479650 2.409848 2.693543 2.609618 1.646758 7 H 1.096902 2.148056 3.438689 3.856647 3.318318 8 H 2.148064 1.096900 2.232610 3.318002 3.856710 9 H 3.359846 2.167106 1.113455 2.276649 3.556757 10 H 2.760171 2.161368 1.118480 2.243847 2.893568 11 H 3.324547 2.810913 2.242083 1.115448 2.194041 12 H 3.878533 3.447985 2.238674 1.115350 2.194572 13 H 2.811357 3.324912 3.368532 2.194079 1.115433 14 H 3.448102 3.878409 3.366649 2.194579 1.115339 15 H 2.161372 2.760210 2.676019 2.893823 2.243962 16 H 2.167115 3.359844 3.802500 3.556864 2.276852 6 7 8 9 10 6 C 0.000000 7 H 2.232612 0.000000 8 H 3.438685 2.539413 0.000000 9 H 3.802520 4.295640 2.447360 0.000000 10 H 2.675941 3.827090 3.012488 1.815159 0.000000 11 H 3.368458 4.117819 3.316398 2.520727 3.131717 12 H 3.367093 4.894869 4.242176 2.599829 2.485979 13 H 2.242271 3.316981 4.118253 4.227195 3.867179 14 H 2.238844 4.242475 4.894767 4.275564 3.365823 15 H 1.118471 3.012477 3.827126 3.750089 2.194092 16 H 1.113443 2.447397 4.295644 4.907780 3.750033 11 12 13 14 15 11 H 0.000000 12 H 1.811958 0.000000 13 H 2.346129 2.964939 0.000000 14 H 2.965107 2.347755 1.811977 0.000000 15 H 3.867265 3.366474 3.131759 2.485848 0.000000 16 H 4.227010 4.275977 2.520747 2.600152 1.815179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6472539 4.4556106 2.6896365 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7856093811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000215 0.000000 0.000325 Rot= 1.000000 0.000000 0.000232 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(RAM1) = 0.933282104842E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=1.47D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.96D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.40D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.31D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004192148 -0.000933164 -0.001947757 2 6 -0.004179800 0.000937859 -0.001947504 3 6 -0.043888458 0.015764335 -0.022185819 4 6 0.046765617 -0.007543464 0.022192540 5 6 0.046842486 0.007525531 0.022205806 6 6 -0.043960664 -0.015752569 -0.022196615 7 1 0.001916498 0.001096436 0.003824068 8 1 0.001917156 -0.001097105 0.003824022 9 1 -0.002367460 0.000979516 -0.001658008 10 1 0.000131761 -0.000730316 -0.001068371 11 1 0.000720249 0.001672316 0.000936936 12 1 0.000904684 0.001503984 -0.000094009 13 1 0.000721696 -0.001673792 0.000937102 14 1 0.000906517 -0.001501473 -0.000094642 15 1 0.000133929 0.000731065 -0.001068592 16 1 -0.002372062 -0.000979158 -0.001659157 ------------------------------------------------------------------- Cartesian Forces: Max 0.046842486 RMS 0.015097371 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 = 0.000010067 at pt 19 Maximum DWI gradient std dev = 0.001681406 at pt 36 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 3.24242 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230771 0.670682 -0.303210 2 6 0 1.230075 -0.671894 -0.303151 3 6 0 0.128613 -1.341388 0.431791 4 6 0 -1.257843 -0.762546 -0.149031 5 6 0 -1.257245 0.763669 -0.148920 6 6 0 0.130015 1.341379 0.431679 7 1 0 1.924772 1.273626 -0.900701 8 1 0 1.923431 -1.275625 -0.900593 9 1 0 0.158626 -2.449935 0.316538 10 1 0 0.167101 -1.100286 1.525180 11 1 0 -1.385827 -1.165100 -1.183109 12 1 0 -2.083513 -1.166659 0.485048 13 1 0 -1.385187 1.166518 -1.182875 14 1 0 -2.082363 1.168336 0.485512 15 1 0 0.168305 1.100420 1.525100 16 1 0 0.161045 2.449865 0.316200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342576 0.000000 3 C 2.409026 1.483772 0.000000 4 C 2.875954 2.494334 1.610799 0.000000 5 C 2.494529 2.876002 2.586329 1.526215 0.000000 6 C 1.483765 2.409019 2.682768 2.586479 1.611004 7 H 1.096437 2.150516 3.440933 3.852277 3.309148 8 H 2.150524 1.096435 2.236278 3.308866 3.852328 9 H 3.357356 2.166437 1.114926 2.251759 3.542400 10 H 2.758755 2.157829 1.120318 2.224301 2.881961 11 H 3.315254 2.803662 2.220925 1.117026 2.192312 12 H 3.870614 3.441790 2.219655 1.116735 2.193354 13 H 2.804087 3.315610 3.344896 2.192336 1.117014 14 H 3.441889 3.870488 3.345148 2.193349 1.116727 15 H 2.157829 2.758795 2.675692 2.882231 2.224396 16 H 2.166443 3.357350 3.793154 3.542494 2.251918 6 7 8 9 10 6 C 0.000000 7 H 2.236287 0.000000 8 H 3.440929 2.549251 0.000000 9 H 3.793170 4.297191 2.444371 0.000000 10 H 2.675602 3.822272 2.999969 1.811751 0.000000 11 H 3.344810 4.121553 3.323134 2.507006 3.122598 12 H 3.345566 4.893019 4.241164 2.588895 2.480230 13 H 2.221080 3.323691 4.121977 4.208365 3.857663 14 H 2.219788 4.241439 4.892914 4.259397 3.359709 15 H 1.120312 2.999948 3.822308 3.750432 2.200706 16 H 1.114917 2.444406 4.297193 4.899801 3.750365 11 12 13 14 15 11 H 0.000000 12 H 1.808181 0.000000 13 H 2.331618 2.951837 0.000000 14 H 2.952013 2.334995 1.808196 0.000000 15 H 3.857759 3.360363 3.122633 2.480094 0.000000 16 H 4.208172 4.259788 2.506997 2.589182 1.811766 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6784930 4.5160301 2.7107459 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1133127418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000243 0.000000 0.000387 Rot= 1.000000 0.000000 0.000265 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(RAM1) = 0.224817502374E-02 A.U. after 10 cycles NFock= 9 Conv=0.60D-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=1.47D-02 Max=8.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.16D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.83D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.29D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.23D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004027726 -0.000617854 -0.001390860 2 6 -0.004013965 0.000621853 -0.001390382 3 6 -0.034298405 0.011818458 -0.018747902 4 6 0.037127758 -0.004412176 0.018207405 5 6 0.037200208 0.004405438 0.018222843 6 6 -0.034369219 -0.011818043 -0.018762939 7 1 0.001727472 0.000962764 0.003644876 8 1 0.001728505 -0.000963036 0.003644639 9 1 -0.002162616 0.000750548 -0.001642375 10 1 -0.000010908 -0.000731241 -0.000987554 11 1 0.000715227 0.001509307 0.000818066 12 1 0.000920438 0.001305244 0.000099071 13 1 0.000717213 -0.001509994 0.000818487 14 1 0.000922553 -0.001302422 0.000098397 15 1 -0.000009606 0.000731726 -0.000988295 16 1 -0.002166927 -0.000750571 -0.001643478 ------------------------------------------------------------------- Cartesian Forces: Max 0.037200208 RMS 0.011996186 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 = 0.000011088 at pt 19 Maximum DWI gradient std dev = 0.002404991 at pt 36 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 3.49182 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228841 0.670411 -0.303729 2 6 0 1.228152 -0.671621 -0.303670 3 6 0 0.113966 -1.336587 0.423309 4 6 0 -1.241849 -0.763991 -0.140972 5 6 0 -1.241217 0.765114 -0.140853 6 6 0 0.115334 1.336576 0.423189 7 1 0 1.935008 1.279147 -0.879911 8 1 0 1.933674 -1.281146 -0.879805 9 1 0 0.146539 -2.446311 0.306710 10 1 0 0.166872 -1.104817 1.519937 11 1 0 -1.381925 -1.156801 -1.178910 12 1 0 -2.078438 -1.159696 0.486347 13 1 0 -1.381272 1.158218 -1.178673 14 1 0 -2.077275 1.161391 0.486806 15 1 0 0.168082 1.104953 1.519852 16 1 0 0.148934 2.446240 0.306365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342032 0.000000 3 C 2.408230 1.487309 0.000000 4 C 2.861522 2.477077 1.576234 0.000000 5 C 2.477234 2.861556 2.563581 1.529105 0.000000 6 C 1.487308 2.408224 2.673163 2.563709 1.576370 7 H 1.096000 2.153414 3.443347 3.848748 3.301340 8 H 2.153423 1.095999 2.238865 3.301101 3.848787 9 H 3.355290 2.166097 1.116308 2.226711 3.526958 10 H 2.757711 2.153953 1.122100 2.204377 2.870119 11 H 3.304655 2.795344 2.199345 1.118586 2.188862 12 H 3.861555 3.434513 2.200432 1.118031 2.190710 13 H 2.795742 3.305001 3.320562 2.188869 1.118578 14 H 3.434591 3.861429 3.323472 2.190693 1.118027 15 H 2.153947 2.757752 2.677023 2.870400 2.204441 16 H 2.166099 3.355281 3.784796 3.527034 2.226816 6 7 8 9 10 6 C 0.000000 7 H 2.238879 0.000000 8 H 3.443345 2.560294 0.000000 9 H 3.784808 4.299503 2.441163 0.000000 10 H 2.676922 3.816917 2.985204 1.808851 0.000000 11 H 3.320456 4.126170 3.331384 2.491205 3.112113 12 H 3.323853 4.891049 4.240067 2.576465 2.472395 13 H 2.199455 3.331905 4.126583 4.187266 3.847151 14 H 2.200516 4.240306 4.890943 4.241851 3.352500 15 H 1.122097 2.985169 3.816954 3.752820 2.209770 16 H 1.116303 2.441192 4.299501 4.892552 3.752744 11 12 13 14 15 11 H 0.000000 12 H 1.805054 0.000000 13 H 2.315018 2.937866 0.000000 14 H 2.938049 2.321087 1.805063 0.000000 15 H 3.847255 3.353150 3.112134 2.472246 0.000000 16 H 4.187060 4.242211 2.491158 2.576704 1.808859 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7108596 4.5778623 2.7314866 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4535104842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000288 0.000000 0.000488 Rot= 1.000000 0.000000 0.000317 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(RAM1) = -0.310418005259E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=1.47D-02 Max=8.81D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.73D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.19D-07 Max=3.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.15D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=3.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003330896 -0.000316303 -0.000745557 2 6 -0.003316395 0.000318868 -0.000744534 3 6 -0.022346680 0.006675680 -0.014066748 4 6 0.024689431 -0.001083086 0.013017218 5 6 0.024744042 0.001084781 0.013029909 6 6 -0.022402254 -0.006683171 -0.014080990 7 1 0.001479387 0.000727925 0.003281837 8 1 0.001480878 -0.000727807 0.003281526 9 1 -0.001790936 0.000441172 -0.001571670 10 1 -0.000049286 -0.000779163 -0.000808069 11 1 0.000554339 0.001243431 0.000624349 12 1 0.000786505 0.001013848 0.000270132 13 1 0.000556558 -0.001243218 0.000624778 14 1 0.000788577 -0.001010765 0.000269492 15 1 -0.000048706 0.000779233 -0.000809056 16 1 -0.001794563 -0.000441425 -0.001572618 ------------------------------------------------------------------- Cartesian Forces: Max 0.024744042 RMS 0.008065644 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 = 0.000011339 at pt 19 Maximum DWI gradient std dev = 0.004248832 at pt 73 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 = 0.24925 NET REACTION COORDINATE UP TO THIS POINT = 3.74107 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226593 0.670187 -0.303914 2 6 0 1.225916 -0.671396 -0.303853 3 6 0 0.100746 -1.333487 0.413805 4 6 0 -1.227157 -0.763796 -0.132577 5 6 0 -1.226491 0.764923 -0.132450 6 6 0 0.102078 1.333467 0.413675 7 1 0 1.949328 1.285378 -0.851453 8 1 0 1.948010 -1.287376 -0.851348 9 1 0 0.131768 -2.443888 0.291686 10 1 0 0.166787 -1.113110 1.513722 11 1 0 -1.378281 -1.146726 -1.174295 12 1 0 -2.072368 -1.151912 0.489937 13 1 0 -1.377608 1.148150 -1.174055 14 1 0 -2.071188 1.153637 0.490390 15 1 0 0.168000 1.113244 1.513630 16 1 0 0.134133 2.443813 0.291334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341584 0.000000 3 C 2.407771 1.489766 0.000000 4 C 2.847201 2.460780 1.544800 0.000000 5 C 2.460893 2.847225 2.542297 1.528719 0.000000 6 C 1.489767 2.407765 2.666954 2.542395 1.544859 7 H 1.095721 2.156885 3.446242 3.847851 3.297525 8 H 2.156892 1.095721 2.239447 3.297341 3.847883 9 H 3.354228 2.166461 1.117527 2.202131 3.510160 10 H 2.758104 2.149522 1.123719 2.185268 2.859740 11 H 3.293039 2.786656 2.178178 1.120111 2.182403 12 H 3.851414 3.426321 2.182015 1.119169 2.185665 13 H 2.787015 3.293377 3.296262 2.182395 1.120107 14 H 3.426368 3.851293 3.302869 2.185641 1.119169 15 H 2.149507 2.758146 2.683398 2.860024 2.185294 16 H 2.166457 3.354216 3.779432 3.510209 2.202172 6 7 8 9 10 6 C 0.000000 7 H 2.239463 0.000000 8 H 3.446240 2.572754 0.000000 9 H 3.779441 4.303221 2.437783 0.000000 10 H 2.683288 3.811069 2.965920 1.807087 0.000000 11 H 3.296130 4.134289 3.344891 2.472241 3.100612 12 H 3.303202 4.890169 4.240382 2.562561 2.462408 13 H 2.178233 3.345356 4.134690 4.162853 3.837003 14 H 2.182042 4.240572 4.890067 4.223112 3.345725 15 H 1.123719 2.965868 3.811106 3.761335 2.226354 16 H 1.117525 2.437800 4.303214 4.887701 3.761250 11 12 13 14 15 11 H 0.000000 12 H 1.803178 0.000000 13 H 2.294876 2.922644 0.000000 14 H 2.922835 2.305549 1.803181 0.000000 15 H 3.837107 3.346360 3.100608 2.462237 0.000000 16 H 4.162624 4.223426 2.472139 2.562736 1.807088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7428490 4.6389315 2.7497883 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7881490284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000383 0.000001 0.000668 Rot= 1.000000 0.000000 0.000407 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(RAM1) = -0.639798873161E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.88D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.64D-06 Max=2.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.09D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 37 RMS=6.05D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.13D-09 Max=3.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001753378 0.000000454 0.000095061 2 6 -0.001740515 -0.000000324 0.000097038 3 6 -0.009222084 0.000776382 -0.008490976 4 6 0.010349400 0.001477408 0.006987626 5 6 0.010372026 -0.001472290 0.006991802 6 6 -0.009246940 -0.000785019 -0.008497652 7 1 0.001088233 0.000300473 0.002596398 8 1 0.001090095 -0.000300112 0.002596294 9 1 -0.001162183 0.000082979 -0.001406007 10 1 0.000034995 -0.000889849 -0.000543932 11 1 0.000180064 0.000811649 0.000380402 12 1 0.000478118 0.000589767 0.000382651 13 1 0.000181838 -0.000810765 0.000380445 14 1 0.000479417 -0.000586976 0.000382036 15 1 0.000035260 0.000889412 -0.000544705 16 1 -0.001164345 -0.000083188 -0.001406480 ------------------------------------------------------------------- Cartesian Forces: Max 0.010372026 RMS 0.003727585 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 = 0.000009376 at pt 33 Maximum DWI gradient std dev = 0.010571333 at pt 37 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 = 0.24806 NET REACTION COORDINATE UP TO THIS POINT = 3.98913 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225426 0.670038 -0.302187 2 6 0 1.224768 -0.671249 -0.302122 3 6 0 0.092733 -1.336462 0.402197 4 6 0 -1.219089 -0.761340 -0.124282 5 6 0 -1.218406 0.762478 -0.124155 6 6 0 0.094045 1.336430 0.402062 7 1 0 1.972761 1.289582 -0.810943 8 1 0 1.971478 -1.291582 -0.810833 9 1 0 0.116075 -2.445969 0.262961 10 1 0 0.169149 -1.134473 1.506013 11 1 0 -1.381034 -1.135962 -1.168705 12 1 0 -2.066608 -1.145002 0.499173 13 1 0 -1.380334 1.137403 -1.168470 14 1 0 -2.065414 1.146771 0.499609 15 1 0 0.170371 1.134591 1.505914 16 1 0 0.118419 2.445890 0.262609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341287 0.000000 3 C 2.409396 1.489991 0.000000 4 C 2.838335 2.451975 1.526048 0.000000 5 C 2.452051 2.838369 2.530154 1.523818 0.000000 6 C 1.489990 2.409395 2.672892 2.530218 1.526058 7 H 1.095983 2.159456 3.449974 3.855606 3.306518 8 H 2.159460 1.095982 2.236769 3.306392 3.855651 9 H 3.355525 2.167521 1.118454 2.184169 3.496402 10 H 2.764339 2.144356 1.124745 2.173545 2.860276 11 H 3.287267 2.785162 2.163313 1.121332 2.172925 12 H 3.843700 3.420478 2.169980 1.119902 2.178638 13 H 2.785473 3.287603 3.279775 2.172914 1.121331 14 H 3.420494 3.843600 3.291433 2.178622 1.119904 15 H 2.144337 2.764381 2.707457 2.860541 2.173545 16 H 2.167513 3.355515 3.785014 3.496418 2.184162 6 7 8 9 10 6 C 0.000000 7 H 2.236773 0.000000 8 H 3.449974 2.581165 0.000000 9 H 3.785021 4.307539 2.434782 0.000000 10 H 2.707344 3.807539 2.939533 1.807766 0.000000 11 H 3.279617 4.154419 3.375149 2.450943 3.091470 12 H 3.291710 4.894906 4.247792 2.551944 2.452029 13 H 2.163325 3.375534 4.154818 4.138694 3.836037 14 H 2.169964 4.247917 4.894826 4.209831 3.348162 15 H 1.124746 2.939466 3.807574 3.790553 2.269064 16 H 1.118455 2.434779 4.307529 4.891860 3.790465 11 12 13 14 15 11 H 0.000000 12 H 1.803305 0.000000 13 H 2.273365 2.908844 0.000000 14 H 2.909040 2.291773 1.803305 0.000000 15 H 3.836125 3.348753 3.091444 2.451843 0.000000 16 H 4.138439 4.210084 2.450793 2.552059 1.807765 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7611200 4.6801666 2.7534470 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9767940104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000546 0.000001 0.000814 Rot= 1.000000 0.000000 0.000451 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(RAM1) = -0.789589075981E-02 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.63D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.55D-06 Max=2.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.98D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.92D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.05D-09 Max=3.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000615836 0.000263099 0.001173897 2 6 0.000622566 -0.000265511 0.001176400 3 6 -0.001010144 -0.002916241 -0.004425083 4 6 0.000397331 0.000963933 0.002596625 5 6 0.000396828 -0.000959555 0.002593851 6 6 -0.001010400 0.002912748 -0.004423743 7 1 0.000406092 -0.000294084 0.001506610 8 1 0.000407510 0.000294464 0.001507168 9 1 -0.000359336 -0.000064392 -0.001101656 10 1 0.000113407 -0.000975336 -0.000364020 11 1 -0.000306382 0.000265486 0.000223139 12 1 0.000139030 0.000137232 0.000390157 13 1 -0.000305712 -0.000264796 0.000222700 14 1 0.000139002 -0.000135988 0.000389424 15 1 0.000113959 0.000974589 -0.000364225 16 1 -0.000359587 0.000064351 -0.001101243 ------------------------------------------------------------------- Cartesian Forces: Max 0.004425083 RMS 0.001355721 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 = 0.000002238 at pt 32 Maximum DWI gradient std dev = 0.033372546 at pt 37 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 = 0.23861 NET REACTION COORDINATE UP TO THIS POINT = 4.22773 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227930 0.669883 -0.296918 2 6 0 1.227285 -0.671100 -0.296846 3 6 0 0.091016 -1.345222 0.389989 4 6 0 -1.220447 -0.760161 -0.117948 5 6 0 -1.219765 0.761311 -0.117829 6 6 0 0.092329 1.345184 0.389860 7 1 0 1.994400 1.287025 -0.779308 8 1 0 1.993152 -1.289035 -0.779179 9 1 0 0.109368 -2.451952 0.225618 10 1 0 0.172237 -1.167425 1.497879 11 1 0 -1.395915 -1.131074 -1.162006 12 1 0 -2.063067 -1.142593 0.513489 13 1 0 -1.395197 1.132533 -1.161782 14 1 0 -2.061878 1.144387 0.513898 15 1 0 0.173481 1.167517 1.497776 16 1 0 0.111716 2.451868 0.225287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340983 0.000000 3 C 2.413517 1.489057 0.000000 4 C 2.841057 2.455876 1.523231 0.000000 5 C 2.455940 2.841109 2.532490 1.521472 0.000000 6 C 1.489055 2.413522 2.690406 2.532533 1.523235 7 H 1.095920 2.157658 3.452369 3.868283 3.323370 8 H 2.157661 1.095920 2.233435 3.323274 3.868350 9 H 3.357094 2.166597 1.119021 2.179129 3.494225 10 H 2.776956 2.140211 1.125001 2.171711 2.875448 11 H 3.297936 2.800224 2.159980 1.121795 2.168514 12 H 3.843500 3.421311 2.167115 1.120257 2.175907 13 H 2.800505 3.298275 3.279648 2.168506 1.121794 14 H 3.421317 3.843422 3.293700 2.175900 1.120259 15 H 2.140193 2.776992 2.747335 2.875681 2.171708 16 H 2.166587 3.357089 3.800717 3.494224 2.179118 6 7 8 9 10 6 C 0.000000 7 H 2.233430 0.000000 8 H 3.452374 2.576061 0.000000 9 H 3.800725 4.306179 2.431179 0.000000 10 H 2.747234 3.811848 2.918135 1.809036 0.000000 11 H 3.279483 4.181853 3.414276 2.436411 3.087946 12 H 3.293942 4.902797 4.259736 2.552796 2.442586 13 H 2.159987 3.414604 4.182258 4.127606 3.849734 14 H 2.167097 4.259826 4.902740 4.210828 3.362136 15 H 1.125002 2.918071 3.811872 3.837063 2.334942 16 H 1.119022 2.431166 4.306171 4.903821 3.836982 11 12 13 14 15 11 H 0.000000 12 H 1.803472 0.000000 13 H 2.263607 2.903237 0.000000 14 H 2.903427 2.286981 1.803471 0.000000 15 H 3.849801 3.362674 3.087916 2.442413 0.000000 16 H 4.127348 4.211045 2.436266 2.552903 1.809033 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545692 4.6840108 2.7366391 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9129978770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000276 0.000000 0.000302 Rot= 1.000000 0.000000 0.000099 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(RAM1) = -0.874450429501E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.15D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.59D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.49D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.91D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.82D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.97D-09 Max=3.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089304 0.000125610 0.001664402 2 6 0.001092051 -0.000127471 0.001665995 3 6 -0.000283782 -0.002619625 -0.003400083 4 6 -0.000678496 0.000072077 0.001647400 5 6 -0.000678653 -0.000069046 0.001645059 6 6 -0.000282752 0.002617971 -0.003398958 7 1 0.000228815 -0.000238217 0.000740596 8 1 0.000229312 0.000238410 0.000741208 9 1 -0.000097613 0.000061850 -0.000858673 10 1 0.000033860 -0.000864436 -0.000360146 11 1 -0.000405722 0.000084139 0.000221084 12 1 0.000111200 0.000046934 0.000345084 13 1 -0.000405356 -0.000083730 0.000220689 14 1 0.000110953 -0.000046513 0.000344486 15 1 0.000034500 0.000863749 -0.000360019 16 1 -0.000097621 -0.000061702 -0.000858124 ------------------------------------------------------------------- Cartesian Forces: Max 0.003400083 RMS 0.001085677 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 = 0.000000949 at pt 46 Maximum DWI gradient std dev = 0.031947630 at pt 35 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 = 0.24682 NET REACTION COORDINATE UP TO THIS POINT = 4.47455 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231679 0.669667 -0.290167 2 6 0 1.231041 -0.670888 -0.290090 3 6 0 0.089977 -1.354315 0.377420 4 6 0 -1.223177 -0.759841 -0.112121 5 6 0 -1.222495 0.761000 -0.112010 6 6 0 0.091294 1.354273 0.377295 7 1 0 2.011542 1.283256 -0.755704 8 1 0 2.010315 -1.285276 -0.755560 9 1 0 0.105873 -2.457296 0.186647 10 1 0 0.173515 -1.202923 1.489186 11 1 0 -1.414766 -1.128598 -1.154358 12 1 0 -2.058996 -1.140803 0.529796 13 1 0 -1.414031 1.130072 -1.154144 14 1 0 -2.057811 1.142612 0.530178 15 1 0 0.174786 1.202991 1.489080 16 1 0 0.108228 2.457208 0.186338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340554 0.000000 3 C 2.417780 1.488178 0.000000 4 C 2.846315 2.462270 1.522309 0.000000 5 C 2.462326 2.846376 2.537062 1.520841 0.000000 6 C 1.488176 2.417788 2.708588 2.537093 1.522311 7 H 1.096085 2.155146 3.454442 3.879672 3.338576 8 H 2.155149 1.096085 2.230719 3.338498 3.879750 9 H 3.357483 2.164380 1.119471 2.176463 3.494451 10 H 2.791488 2.137113 1.125132 2.170543 2.893038 11 H 3.314249 2.820771 2.159061 1.122027 2.166573 12 H 3.844305 3.423066 2.164923 1.120617 2.174513 13 H 2.821029 3.314582 3.283277 2.166566 1.122027 14 H 3.423067 3.844239 3.297116 2.174509 1.120619 15 H 2.137096 2.791513 2.789767 2.893243 2.170539 16 H 2.164371 3.357480 3.816354 3.494441 2.176454 6 7 8 9 10 6 C 0.000000 7 H 2.230713 0.000000 8 H 3.454449 2.568532 0.000000 9 H 3.816362 4.302480 2.426578 0.000000 10 H 2.789680 3.820859 2.901637 1.809596 0.000000 11 H 3.283112 4.208984 3.451777 2.424062 3.084880 12 H 3.297333 4.908957 4.269930 2.556866 2.430719 13 H 2.159068 3.452067 4.209385 4.120320 3.866570 14 H 2.164908 4.270001 4.908911 4.214129 3.376396 15 H 1.125133 2.901581 3.820870 3.885716 2.405915 16 H 1.119472 2.426564 4.302475 4.914505 3.885645 11 12 13 14 15 11 H 0.000000 12 H 1.803208 0.000000 13 H 2.258670 2.899743 0.000000 14 H 2.899924 2.283415 1.803206 0.000000 15 H 3.866620 3.376889 3.084849 2.430562 0.000000 16 H 4.120070 4.214321 2.423933 2.556973 1.809593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438125 4.6809781 2.7169695 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8069989143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000005 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000108 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(RAM1) = -0.941362334356E-02 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.56D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.44D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.86D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.73D-08 Max=3.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.91D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000850509 0.000066544 0.001505372 2 6 0.000851535 -0.000067417 0.001506103 3 6 -0.000181650 -0.002029243 -0.002662507 4 6 -0.000582160 -0.000008629 0.001232513 5 6 -0.000581815 0.000010188 0.001230762 6 6 -0.000180381 0.002028257 -0.002661896 7 1 0.000185107 -0.000134257 0.000468522 8 1 0.000185313 0.000134304 0.000468813 9 1 -0.000057943 0.000129351 -0.000675035 10 1 0.000002160 -0.000712537 -0.000354018 11 1 -0.000337400 0.000057116 0.000215102 12 1 0.000119677 0.000045941 0.000270199 13 1 -0.000337108 -0.000056848 0.000214769 14 1 0.000119473 -0.000045718 0.000269798 15 1 0.000002734 0.000712063 -0.000353818 16 1 -0.000058052 -0.000129118 -0.000674677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002662507 RMS 0.000859268 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 = 0.000000658 at pt 70 Maximum DWI gradient std dev = 0.031342027 at pt 36 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.72391 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235444 0.669439 -0.283042 2 6 0 1.234810 -0.670662 -0.282963 3 6 0 0.089008 -1.363291 0.364771 4 6 0 -1.225850 -0.759583 -0.106385 5 6 0 -1.225165 0.760749 -0.106282 6 6 0 0.090331 1.363245 0.364648 7 1 0 2.027004 1.279624 -0.733907 8 1 0 2.025789 -1.281654 -0.733755 9 1 0 0.102769 -2.461721 0.146872 10 1 0 0.174253 -1.239709 1.479938 11 1 0 -1.434026 -1.126517 -1.146273 12 1 0 -2.054401 -1.138899 0.546435 13 1 0 -1.433274 1.128003 -1.146069 14 1 0 -2.053219 1.140718 0.546791 15 1 0 0.175553 1.239758 1.479829 16 1 0 0.105128 2.461629 0.146581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340101 0.000000 3 C 2.421976 1.487332 0.000000 4 C 2.851540 2.468589 1.521612 0.000000 5 C 2.468639 2.851601 2.541749 1.520332 0.000000 6 C 1.487330 2.421984 2.726536 2.541772 1.521613 7 H 1.096437 2.152798 3.456577 3.890143 3.352574 8 H 2.152800 1.096436 2.228126 3.352507 3.890222 9 H 3.357371 2.161982 1.119919 2.174084 3.494540 10 H 2.806968 2.134576 1.125228 2.169615 2.911408 11 H 3.331170 2.841794 2.158460 1.122205 2.164943 12 H 3.844632 3.424332 2.162766 1.120960 2.173093 13 H 2.842033 3.331489 3.287328 2.164937 1.122204 14 H 3.424329 3.844570 3.300353 2.173091 1.120961 15 H 2.134560 2.806985 2.833145 2.911593 2.169610 16 H 2.161975 3.357371 3.831172 3.494525 2.174077 6 7 8 9 10 6 C 0.000000 7 H 2.228120 0.000000 8 H 3.456584 2.561278 0.000000 9 H 3.831181 4.298385 2.421997 0.000000 10 H 2.833070 3.831558 2.886240 1.809831 0.000000 11 H 3.287166 4.235362 3.487773 2.411791 3.081616 12 H 3.300553 4.913898 4.278693 2.561814 2.418365 13 H 2.158467 3.488036 4.235748 4.113058 3.884085 14 H 2.162753 4.278750 4.913857 4.217320 3.390992 15 H 1.125229 2.886189 3.831559 3.934847 2.479468 16 H 1.119920 2.421984 4.298383 4.923351 3.934784 11 12 13 14 15 11 H 0.000000 12 H 1.802852 0.000000 13 H 2.254520 2.896414 0.000000 14 H 2.896587 2.279618 1.802850 0.000000 15 H 3.884123 3.391450 3.081583 2.418221 0.000000 16 H 4.112816 4.217494 2.411677 2.561920 1.809828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322484 4.6778990 2.6977644 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6997135807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000066 0.000000 -0.000117 Rot= 1.000000 0.000000 -0.000154 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(RAM1) = -0.993793108486E-02 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.49D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.30D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.53D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.40D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.81D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.64D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.85D-09 Max=3.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000597328 0.000068970 0.001198383 2 6 0.000597541 -0.000069357 0.001198489 3 6 -0.000125282 -0.001563783 -0.002018336 4 6 -0.000405277 -0.000032283 0.000940255 5 6 -0.000404752 0.000032978 0.000939003 6 6 -0.000124077 0.001563231 -0.002017988 7 1 0.000118976 -0.000099930 0.000350800 8 1 0.000119069 0.000099950 0.000350882 9 1 -0.000041211 0.000176537 -0.000509344 10 1 -0.000005978 -0.000570815 -0.000346612 11 1 -0.000249496 0.000047637 0.000190466 12 1 0.000109743 0.000039650 0.000194835 13 1 -0.000249270 -0.000047466 0.000190180 14 1 0.000109581 -0.000039524 0.000194566 15 1 -0.000005510 0.000570537 -0.000346436 16 1 -0.000041386 -0.000176334 -0.000509144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018336 RMS 0.000658800 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 = 0.000000619 at pt 47 Maximum DWI gradient std dev = 0.041513511 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 4.97336 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238935 0.669213 -0.275809 2 6 0 1.238302 -0.670438 -0.275730 3 6 0 0.088071 -1.372222 0.352148 4 6 0 -1.228266 -0.759350 -0.100654 5 6 0 -1.227578 0.760520 -0.100558 6 6 0 0.089401 1.372173 0.352027 7 1 0 2.041441 1.276084 -0.712506 8 1 0 2.040231 -1.278122 -0.712354 9 1 0 0.099796 -2.465295 0.106662 10 1 0 0.174906 -1.277522 1.470090 11 1 0 -1.452771 -1.124441 -1.137983 12 1 0 -2.049520 -1.137022 0.562789 13 1 0 -1.452002 1.125937 -1.137789 14 1 0 -2.048340 1.138849 0.563122 15 1 0 0.176236 1.277559 1.469979 16 1 0 0.102157 2.465201 0.106383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339651 0.000000 3 C 2.426164 1.486527 0.000000 4 C 2.856318 2.474371 1.520981 0.000000 5 C 2.474416 2.856377 2.546461 1.519871 0.000000 6 C 1.486526 2.426172 2.744396 2.546480 1.520982 7 H 1.096819 2.150523 3.458708 3.899787 3.365526 8 H 2.150525 1.096818 2.225522 3.365468 3.899863 9 H 3.356942 2.159614 1.120362 2.171860 3.494388 10 H 2.823137 2.132429 1.125302 2.169016 2.930446 11 H 3.347510 2.862075 2.157795 1.122383 2.163340 12 H 3.844433 3.424995 2.160783 1.121272 2.171701 13 H 2.862298 3.347811 3.291281 2.163334 1.122383 14 H 3.424987 3.844373 3.303670 2.171700 1.121273 15 H 2.132414 2.823150 2.877266 2.930617 2.169011 16 H 2.159608 3.356943 3.845310 3.494369 2.171855 6 7 8 9 10 6 C 0.000000 7 H 2.225516 0.000000 8 H 3.458715 2.554206 0.000000 9 H 3.845319 4.294058 2.417737 0.000000 10 H 2.877197 3.842992 2.870976 1.809802 0.000000 11 H 3.291126 4.260642 3.522193 2.399479 3.078118 12 H 3.303856 4.917867 4.286253 2.567474 2.406450 13 H 2.157802 3.522435 4.261007 4.105324 3.901856 14 H 2.160773 4.286300 4.917824 4.220509 3.406503 15 H 1.125303 2.870929 3.842988 3.984148 2.555082 16 H 1.120362 2.417726 4.294057 4.930496 3.984089 11 12 13 14 15 11 H 0.000000 12 H 1.802469 0.000000 13 H 2.250377 2.893091 0.000000 14 H 2.893257 2.275871 1.802466 0.000000 15 H 3.901888 3.406932 3.078084 2.406318 0.000000 16 H 4.105091 4.220667 2.399375 2.567578 1.809799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7197701 4.6759043 2.6793562 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5953890908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000074 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000160 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(RAM1) = -0.103354250407E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.51D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.77D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.56D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.79D-09 Max=3.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391014 0.000079421 0.000909715 2 6 0.000390914 -0.000079578 0.000909533 3 6 -0.000078820 -0.001181285 -0.001468056 4 6 -0.000255340 -0.000048939 0.000699828 5 6 -0.000254846 0.000049205 0.000698958 6 6 -0.000077805 0.001180991 -0.001467854 7 1 0.000059899 -0.000081255 0.000266380 8 1 0.000059960 0.000081267 0.000266356 9 1 -0.000028286 0.000210130 -0.000363298 10 1 -0.000010694 -0.000441147 -0.000338251 11 1 -0.000173175 0.000040077 0.000161861 12 1 0.000094584 0.000031878 0.000132347 13 1 -0.000173019 -0.000039963 0.000161621 14 1 0.000094445 -0.000031809 0.000132179 15 1 -0.000010338 0.000440997 -0.000338128 16 1 -0.000028494 -0.000209990 -0.000363191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468056 RMS 0.000489538 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 = 0.000000578 at pt 47 Maximum DWI gradient std dev = 0.057181284 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.22281 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242123 0.668992 -0.268500 2 6 0 1.241489 -0.670218 -0.268424 3 6 0 0.087164 -1.381120 0.339552 4 6 0 -1.230411 -0.759145 -0.094910 5 6 0 -1.229720 0.760317 -0.094821 6 6 0 0.088502 1.381070 0.339433 7 1 0 2.054996 1.272603 -0.691287 8 1 0 2.053789 -1.274649 -0.691140 9 1 0 0.096944 -2.468010 0.066121 10 1 0 0.175520 -1.316202 1.459560 11 1 0 -1.470911 -1.122316 -1.129530 12 1 0 -2.044397 -1.135200 0.578813 13 1 0 -1.470125 1.123821 -1.129346 14 1 0 -2.043218 1.137032 0.579124 15 1 0 0.176881 1.316230 1.459446 16 1 0 0.099305 2.467913 0.065850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339210 0.000000 3 C 2.430353 1.485760 0.000000 4 C 2.860617 2.479578 1.520399 0.000000 5 C 2.479619 2.860671 2.551199 1.519462 0.000000 6 C 1.485759 2.430360 2.762190 2.551216 1.520401 7 H 1.097205 2.148292 3.460814 3.908652 3.377509 8 H 2.148294 1.097204 2.222897 3.377455 3.908722 9 H 3.356216 2.157304 1.120799 2.169798 3.494000 10 H 2.839864 2.130614 1.125362 2.168716 2.950039 11 H 3.363140 2.881495 2.157030 1.122574 2.161736 12 H 3.843730 3.425065 2.158999 1.121559 2.170361 13 H 2.881703 3.363423 3.295078 2.161730 1.122573 14 H 3.425054 3.843669 3.307116 2.170360 1.121560 15 H 2.130600 2.839877 2.921970 2.950199 2.168712 16 H 2.157299 3.356216 3.858771 3.493979 2.169794 6 7 8 9 10 6 C 0.000000 7 H 2.222892 0.000000 8 H 3.460820 2.547252 0.000000 9 H 3.858781 4.289501 2.413876 0.000000 10 H 2.921905 3.854930 2.855719 1.809561 0.000000 11 H 3.294930 4.284824 3.555123 2.387183 3.074364 12 H 3.307291 4.920944 4.292709 2.573826 2.395100 13 H 2.157037 3.555350 4.285166 4.097084 3.919731 14 H 2.158990 4.292748 4.920899 4.223718 3.422911 15 H 1.125363 2.855673 3.854926 4.033388 2.632433 16 H 1.120800 2.413866 4.289500 4.935924 4.033331 11 12 13 14 15 11 H 0.000000 12 H 1.802079 0.000000 13 H 2.246137 2.889770 0.000000 14 H 2.889929 2.272232 1.802076 0.000000 15 H 3.919760 3.423317 3.074328 2.394978 0.000000 16 H 4.096860 4.223863 2.387088 2.573928 1.809558 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064112 4.6750972 2.6617423 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4944497320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000072 0.000000 -0.000235 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(RAM1) = -0.106247104863E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.49D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.35D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.72D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.48D-08 Max=3.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.73D-09 Max=3.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234759 0.000089502 0.000658712 2 6 0.000234577 -0.000089550 0.000658476 3 6 -0.000041013 -0.000854268 -0.001003919 4 6 -0.000143594 -0.000061591 0.000495955 5 6 -0.000143214 0.000061666 0.000495397 6 6 -0.000040226 0.000854110 -0.001003815 7 1 0.000013335 -0.000066727 0.000197131 8 1 0.000013396 0.000066741 0.000197075 9 1 -0.000017673 0.000235292 -0.000235181 10 1 -0.000014851 -0.000322161 -0.000329889 11 1 -0.000111472 0.000033112 0.000135911 12 1 0.000079988 0.000025273 0.000081727 13 1 -0.000111380 -0.000033033 0.000135716 14 1 0.000079865 -0.000025240 0.000081637 15 1 -0.000014599 0.000322080 -0.000329814 16 1 -0.000017898 -0.000235206 -0.000235118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003919 RMS 0.000348735 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 = 0.000000536 at pt 47 Maximum DWI gradient std dev = 0.081980460 at pt 48 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.47227 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245058 0.668777 -0.261116 2 6 0 1.244424 -0.670003 -0.261043 3 6 0 0.086282 -1.389916 0.326950 4 6 0 -1.232332 -0.758964 -0.089145 5 6 0 -1.231637 0.760139 -0.089062 6 6 0 0.087627 1.389866 0.326834 7 1 0 2.067802 1.269198 -0.670124 8 1 0 2.066596 -1.271252 -0.669984 9 1 0 0.094218 -2.469793 0.025363 10 1 0 0.176074 -1.355454 1.448248 11 1 0 -1.488580 -1.120168 -1.120886 12 1 0 -2.039022 -1.133426 0.594609 13 1 0 -1.487779 1.121682 -1.120710 14 1 0 -2.037845 1.135262 0.594900 15 1 0 0.177467 1.355478 1.448131 16 1 0 0.096580 2.469693 0.025098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338780 0.000000 3 C 2.434502 1.485026 0.000000 4 C 2.864521 2.484307 1.519862 0.000000 5 C 2.484345 2.864571 2.555918 1.519104 0.000000 6 C 1.485025 2.434509 2.779782 2.555935 1.519863 7 H 1.097589 2.146113 3.462870 3.916869 3.388669 8 H 2.146115 1.097588 2.220271 3.388619 3.916933 9 H 3.355163 2.155051 1.121228 2.167898 3.493343 10 H 2.856950 2.129059 1.125415 2.168637 2.969968 11 H 3.378211 2.900222 2.156197 1.122773 2.160147 12 H 3.842575 3.424605 2.157393 1.121824 2.169070 13 H 2.900419 3.378476 3.298714 2.160141 1.122773 14 H 3.424591 3.842513 3.310625 2.169070 1.121825 15 H 2.129045 2.856964 2.966909 2.970121 2.168633 16 H 2.155046 3.355163 3.871409 3.493321 2.167895 6 7 8 9 10 6 C 0.000000 7 H 2.220265 0.000000 8 H 3.462876 2.540450 0.000000 9 H 3.871420 4.284716 2.410453 0.000000 10 H 2.966846 3.867161 2.840435 1.809158 0.000000 11 H 3.298574 4.308145 3.586839 2.375000 3.070323 12 H 3.310792 4.923226 4.298173 2.580820 2.384250 13 H 2.156203 3.587053 4.308465 4.088385 3.937532 14 H 2.157386 4.298204 4.923177 4.226877 3.439958 15 H 1.125417 2.840390 3.867160 4.082143 2.710932 16 H 1.121228 2.410444 4.284714 4.939487 4.082087 11 12 13 14 15 11 H 0.000000 12 H 1.801690 0.000000 13 H 2.241850 2.886468 0.000000 14 H 2.886621 2.268689 1.801687 0.000000 15 H 3.937561 3.440344 3.070286 2.384136 0.000000 16 H 4.088168 4.227009 2.374911 2.580920 1.809156 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925177 4.6752161 2.6448849 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3970964351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000070 0.000000 -0.000280 Rot= 1.000000 0.000000 -0.000163 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(RAM1) = -0.108218733111E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.48D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.68D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.39D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.67D-09 Max=3.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119743 0.000098326 0.000441474 2 6 0.000119573 -0.000098322 0.000441315 3 6 -0.000010602 -0.000573494 -0.000613507 4 6 -0.000064331 -0.000071042 0.000321955 5 6 -0.000064078 0.000071033 0.000321669 6 6 -0.000010035 0.000573408 -0.000613474 7 1 -0.000022902 -0.000054846 0.000139587 8 1 -0.000022836 0.000054870 0.000139537 9 1 -0.000008994 0.000252508 -0.000123412 10 1 -0.000018409 -0.000213556 -0.000319703 11 1 -0.000061878 0.000026877 0.000113717 12 1 0.000067083 0.000020019 0.000040165 13 1 -0.000061840 -0.000026821 0.000113574 14 1 0.000066980 -0.000020015 0.000040139 15 1 -0.000018244 0.000213512 -0.000319661 16 1 -0.000009230 -0.000252457 -0.000123372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613507 RMS 0.000233723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000537 at pt 37 Maximum DWI gradient std dev = 0.124623526 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.72173 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247814 0.668567 -0.253650 2 6 0 1.247179 -0.669795 -0.253580 3 6 0 0.085418 -1.398522 0.314301 4 6 0 -1.234091 -0.758806 -0.083352 5 6 0 -1.233394 0.759982 -0.083273 6 6 0 0.086770 1.398471 0.314185 7 1 0 2.080000 1.265900 -0.648867 8 1 0 2.078795 -1.267962 -0.648732 9 1 0 0.091623 -2.470563 -0.015502 10 1 0 0.176546 -1.394950 1.436070 11 1 0 -1.505955 -1.118034 -1.112003 12 1 0 -2.033370 -1.131694 0.610302 13 1 0 -1.505146 1.119559 -1.111831 14 1 0 -2.032192 1.133531 0.610581 15 1 0 0.177972 1.394971 1.435949 16 1 0 0.093983 2.470461 -0.015765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338362 0.000000 3 C 2.438563 1.484325 0.000000 4 C 2.868144 2.488695 1.519365 0.000000 5 C 2.488731 2.868189 2.560561 1.518788 0.000000 6 C 1.484324 2.438571 2.796993 2.560577 1.519367 7 H 1.097969 2.144005 3.464851 3.924595 3.399181 8 H 2.144006 1.097968 2.217664 3.399134 3.924653 9 H 3.353749 2.152849 1.121642 2.166157 3.492376 10 H 2.874173 2.127680 1.125470 2.168690 2.989994 11 H 3.392928 2.918485 2.155339 1.122977 2.158592 12 H 3.841031 3.423689 2.155940 1.122073 2.167820 13 H 2.918674 3.393180 3.302193 2.158586 1.122977 14 H 3.423672 3.840967 3.314113 2.167820 1.122073 15 H 2.127668 2.874190 3.011688 2.990142 2.168686 16 H 2.152844 3.353748 3.883046 3.492351 2.166155 6 7 8 9 10 6 C 0.000000 7 H 2.217658 0.000000 8 H 3.464857 2.533862 0.000000 9 H 3.883058 4.279714 2.407506 0.000000 10 H 3.011625 3.879462 2.825080 1.808650 0.000000 11 H 3.302057 4.330902 3.617670 2.363029 3.065969 12 H 3.314274 4.924812 4.302748 2.588396 2.373799 13 H 2.155345 3.617876 4.331207 4.079288 3.955078 14 H 2.155933 4.302773 4.924759 4.229901 3.457335 15 H 1.125471 2.825036 3.879463 4.129954 2.789921 16 H 1.121643 2.407499 4.279712 4.941025 4.129896 11 12 13 14 15 11 H 0.000000 12 H 1.801301 0.000000 13 H 2.237594 2.883211 0.000000 14 H 2.883360 2.265224 1.801299 0.000000 15 H 3.955106 3.457710 3.065929 2.373691 0.000000 16 H 4.079074 4.230025 2.362945 2.588497 1.808648 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785216 4.6758963 2.6287420 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3034784279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000070 0.000000 -0.000310 Rot= 1.000000 0.000000 -0.000164 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(RAM1) = -0.109404542443E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.47D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.30D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.63D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.31D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.62D-09 Max=3.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033844 0.000106073 0.000252238 2 6 0.000033713 -0.000106045 0.000252190 3 6 0.000014154 -0.000336552 -0.000282442 4 6 -0.000007684 -0.000078152 0.000172085 5 6 -0.000007545 0.000078116 0.000172039 6 6 0.000014514 0.000336521 -0.000282467 7 1 -0.000051914 -0.000045434 0.000091012 8 1 -0.000051851 0.000045475 0.000090984 9 1 -0.000001954 0.000262279 -0.000026262 10 1 -0.000021223 -0.000116023 -0.000306470 11 1 -0.000021149 0.000021554 0.000094856 12 1 0.000055821 0.000015912 0.000005069 13 1 -0.000021153 -0.000021521 0.000094784 14 1 0.000055759 -0.000015936 0.000005084 15 1 -0.000021137 0.000116001 -0.000306470 16 1 -0.000002196 -0.000262267 -0.000026230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336552 RMS 0.000145582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000487 at pt 63 Maximum DWI gradient std dev = 0.210418522 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.97120 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250446 0.668362 -0.246100 2 6 0 1.249811 -0.669593 -0.246030 3 6 0 0.084566 -1.406866 0.301569 4 6 0 -1.235736 -0.758664 -0.077527 5 6 0 -1.235040 0.759843 -0.077441 6 6 0 0.085927 1.406815 0.301449 7 1 0 2.091691 1.262732 -0.627398 8 1 0 2.090487 -1.264806 -0.627262 9 1 0 0.089161 -2.470266 -0.056390 10 1 0 0.176912 -1.434418 1.422968 11 1 0 -1.523170 -1.115941 -1.102841 12 1 0 -2.027416 -1.130001 0.625981 13 1 0 -1.522376 1.117491 -1.102653 14 1 0 -2.026230 1.131825 0.626279 15 1 0 0.178381 1.434448 1.422838 16 1 0 0.091519 2.470160 -0.056664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337955 0.000000 3 C 2.442497 1.483655 0.000000 4 C 2.871572 2.492844 1.518906 0.000000 5 C 2.492881 2.871618 2.565080 1.518507 0.000000 6 C 1.483654 2.442505 2.813682 2.565096 1.518909 7 H 1.098342 2.141981 3.466740 3.931942 3.409177 8 H 2.141983 1.098342 2.215092 3.409128 3.932001 9 H 3.351949 2.150697 1.122040 2.164574 3.491067 10 H 2.891357 2.126410 1.125532 2.168803 3.009920 11 H 3.407447 2.936456 2.154488 1.123180 2.157088 12 H 3.839143 3.422367 2.154615 1.122307 2.166604 13 H 2.936655 3.407710 3.305522 2.157082 1.123180 14 H 3.422346 3.839071 3.317506 2.166604 1.122308 15 H 2.126398 2.891378 3.055996 3.010077 2.168799 16 H 2.150691 3.351946 3.893547 3.491038 2.164573 6 7 8 9 10 6 C 0.000000 7 H 2.215086 0.000000 8 H 3.466746 2.527538 0.000000 9 H 3.893561 4.274512 2.405065 0.000000 10 H 3.055927 3.891657 2.809623 1.808087 0.000000 11 H 3.305378 4.353315 3.647857 2.351354 3.061277 12 H 3.317676 4.925766 4.306498 2.596505 2.363667 13 H 2.154495 3.648074 4.353633 4.069854 3.972226 14 H 2.154609 4.306520 4.925705 4.232727 3.474788 15 H 1.125534 2.809574 3.891662 4.176466 2.868866 16 H 1.122041 2.405058 4.274509 4.940426 4.176402 11 12 13 14 15 11 H 0.000000 12 H 1.800913 0.000000 13 H 2.233432 2.880010 0.000000 14 H 2.880170 2.261826 1.800911 0.000000 15 H 3.972256 3.475186 3.061232 2.363556 0.000000 16 H 4.069623 4.232854 2.351269 2.596616 1.808085 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768516 4.6647569 2.6132834 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2137077332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000071 0.000000 -0.000329 Rot= 1.000000 0.000000 -0.000167 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(RAM1) = -0.109917284860E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.46D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.28D-06 Max=2.56D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.59D-07 Max=3.61D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.23D-08 Max=3.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.56D-09 Max=2.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032463 0.000112899 0.000086016 2 6 -0.000032547 -0.000112850 0.000086032 3 6 0.000034691 -0.000140611 0.000001990 4 6 0.000034087 -0.000083514 0.000041686 5 6 0.000034121 0.000083610 0.000041878 6 6 0.000034795 0.000140678 0.000001942 7 1 -0.000075627 -0.000038113 0.000049064 8 1 -0.000075586 0.000038187 0.000049066 9 1 0.000003714 0.000265815 0.000058266 10 1 -0.000023295 -0.000029853 -0.000290278 11 1 0.000013171 0.000017131 0.000078460 12 1 0.000045754 0.000012675 -0.000025281 13 1 0.000013172 -0.000017164 0.000078617 14 1 0.000045854 -0.000012768 -0.000025326 15 1 -0.000023296 0.000029851 -0.000290462 16 1 0.000003457 -0.000265972 0.000058331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290462 RMS 0.000098119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000432 at pt 152 Maximum DWI gradient std dev = 0.448376354 at pt 178 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 6.22071 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000837 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227409 0.703046 -0.280602 2 6 0 1.226616 -0.704263 -0.280559 3 6 0 0.372877 -1.418948 0.520423 4 6 0 -1.498137 -0.683904 -0.254486 5 6 0 -1.497777 0.685238 -0.254361 6 6 0 0.374373 1.418743 0.520240 7 1 0 1.811324 1.219023 -1.059991 8 1 0 1.809913 -1.220980 -1.059918 9 1 0 0.248053 -2.500871 0.376423 10 1 0 0.048388 -1.043251 1.503042 11 1 0 -1.315950 -1.243957 -1.183282 12 1 0 -2.016401 -1.243966 0.538297 13 1 0 -1.315511 1.245386 -1.183079 14 1 0 -2.015425 1.245399 0.538743 15 1 0 0.049358 1.043400 1.502820 16 1 0 0.251053 2.500857 0.376359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407310 0.000000 3 C 2.423783 1.371575 0.000000 4 C 3.058254 2.724955 2.154406 0.000000 5 C 2.725370 3.058385 2.920142 1.369142 0.000000 6 C 1.371583 2.423789 2.837691 2.920209 2.154758 7 H 1.102105 2.156021 3.394957 3.901603 3.447335 8 H 2.156042 1.102102 2.145167 3.446791 3.901717 9 H 3.414075 2.148723 1.098578 2.597806 3.687424 10 H 2.760621 2.164340 1.100900 2.368497 2.909770 11 H 3.327811 2.751512 2.405279 1.099779 2.148895 12 H 3.870886 3.388062 2.395743 1.100351 2.149211 13 H 2.752279 3.328376 3.584863 2.148906 1.099774 14 H 3.388428 3.870823 3.578136 2.149188 1.100342 15 H 2.164310 2.760562 2.670753 2.909715 2.368457 16 H 2.148719 3.414097 3.924342 3.687863 2.598593 6 7 8 9 10 6 C 0.000000 7 H 2.145191 0.000000 8 H 3.394968 2.440003 0.000000 9 H 3.924285 4.283073 2.478024 0.000000 10 H 2.670877 3.846422 3.115015 1.853050 0.000000 11 H 3.584571 3.982627 3.128380 2.541381 3.019609 12 H 3.578568 4.824139 4.146745 2.594949 2.287876 13 H 2.405630 3.129368 3.983265 4.348703 3.783295 14 H 2.396148 4.147367 4.824100 4.379979 3.229104 15 H 1.100900 3.115023 3.846374 3.724258 2.086650 16 H 1.098580 2.478032 4.283106 5.001729 3.724404 11 12 13 14 15 11 H 0.000000 12 H 1.858619 0.000000 13 H 2.489342 3.106647 0.000000 14 H 3.106691 2.489365 1.858642 0.000000 15 H 3.783016 3.229506 3.019556 2.287701 0.000000 16 H 4.348748 4.380785 2.542082 2.596048 1.853045 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3625345 3.8226599 2.4373966 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0951100105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.001257 -0.000004 -0.003345 Rot= 0.999997 -0.000002 0.002369 0.000001 Ang= -0.27 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(RAM1) = 0.110705349153 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.67D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.27D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.40D-04 Max=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=9.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.52D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.73D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.63D-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 -0.000589914 0.002759518 0.000891755 2 6 -0.000567014 -0.002749739 0.000896166 3 6 0.010449038 -0.003566118 0.003638930 4 6 -0.010493292 0.002896362 -0.004187589 5 6 -0.010464208 -0.002887807 -0.004172901 6 6 0.010471596 0.003543546 0.003636667 7 1 -0.000318920 -0.000177045 -0.000310383 8 1 -0.000319001 0.000179863 -0.000314745 9 1 0.000364627 -0.000185455 0.000226421 10 1 -0.000617741 0.000085697 -0.000735754 11 1 0.000539267 -0.000019424 0.000414117 12 1 0.000634432 -0.000032917 0.000059331 13 1 0.000556944 0.000022668 0.000424931 14 1 0.000634179 0.000038777 0.000055203 15 1 -0.000622261 -0.000081699 -0.000736498 16 1 0.000342268 0.000173774 0.000214348 ------------------------------------------------------------------- Cartesian Forces: Max 0.010493292 RMS 0.003427270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018320 at pt 1 Maximum DWI gradient std dev = 0.027352686 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.24940 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226322 0.707417 -0.279025 2 6 0 1.225549 -0.708628 -0.278970 3 6 0 0.389294 -1.424410 0.525474 4 6 0 -1.514264 -0.678574 -0.260891 5 6 0 -1.513850 0.679925 -0.260741 6 6 0 0.390795 1.424174 0.525295 7 1 0 1.806254 1.216359 -1.066145 8 1 0 1.804856 -1.218274 -1.066095 9 1 0 0.255492 -2.504844 0.380720 10 1 0 0.036058 -1.040339 1.494440 11 1 0 -1.305966 -1.246453 -1.179107 12 1 0 -2.007402 -1.246666 0.541750 13 1 0 -1.305270 1.247917 -1.178821 14 1 0 -2.006410 1.248152 0.542149 15 1 0 0.037015 1.040545 1.494235 16 1 0 0.258208 2.504747 0.380482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416045 0.000000 3 C 2.427452 1.363377 0.000000 4 C 3.071175 2.740037 2.190473 0.000000 5 C 2.740372 3.071273 2.944201 1.358499 0.000000 6 C 1.363369 2.427447 2.848585 2.944298 2.190761 7 H 1.102226 2.159268 3.393330 3.907051 3.458255 8 H 2.159274 1.102225 2.139953 3.457771 3.907117 9 H 3.419999 2.145366 1.098268 2.622778 3.699297 10 H 2.759811 2.160996 1.100537 2.369717 2.905544 11 H 3.322686 2.740086 2.410637 1.099543 2.144187 12 H 3.866404 3.378615 2.403333 1.100066 2.144606 13 H 2.740571 3.323077 3.594092 2.144211 1.099541 14 H 3.378946 3.866365 3.589187 2.144611 1.100059 15 H 2.160989 2.759795 2.671816 2.905564 2.369636 16 H 2.145365 3.420000 3.934017 3.699534 2.623231 6 7 8 9 10 6 C 0.000000 7 H 2.139951 0.000000 8 H 3.393320 2.434633 0.000000 9 H 3.934005 4.283181 2.479730 0.000000 10 H 2.671873 3.844851 3.117153 1.852916 0.000000 11 H 3.593916 3.970405 3.113002 2.540623 2.998560 12 H 3.589569 4.816201 4.137545 2.594153 2.264048 13 H 2.410749 3.113723 3.970854 4.353316 3.765846 14 H 2.403718 4.138119 4.816165 4.384887 3.211810 15 H 1.100534 3.117156 3.844842 3.722557 2.080884 16 H 1.098266 2.479741 4.283175 5.009592 3.722619 11 12 13 14 15 11 H 0.000000 12 H 1.858322 0.000000 13 H 2.494369 3.110674 0.000000 14 H 3.110690 2.494818 1.858315 0.000000 15 H 3.765729 3.212196 2.998326 2.263880 0.000000 16 H 4.353213 4.385442 2.540770 2.594931 1.852906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3437397 3.7827098 2.4179534 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9492904113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000367 0.000002 -0.000122 Rot= 1.000000 0.000001 -0.000033 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108376593715 A.U. after 13 cycles NFock= 12 Conv=0.28D-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=1.64D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.82D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.36D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.62D-08 Max=7.43D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.44D-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 -0.000576000 0.003602228 0.001165852 2 6 -0.000573555 -0.003600849 0.001170778 3 6 0.016277303 -0.005905364 0.005813013 4 6 -0.016618657 0.003997598 -0.006611374 5 6 -0.016591358 -0.003977224 -0.006601721 6 6 0.016269034 0.005885064 0.005810300 7 1 -0.000428074 -0.000255503 -0.000492807 8 1 -0.000427073 0.000256796 -0.000492420 9 1 0.000748062 -0.000372958 0.000425301 10 1 -0.000877461 0.000109129 -0.000912310 11 1 0.000727875 -0.000095132 0.000479072 12 1 0.000734710 -0.000120075 0.000126689 13 1 0.000734486 0.000093227 0.000483205 14 1 0.000734644 0.000120739 0.000125988 15 1 -0.000876486 -0.000107348 -0.000910902 16 1 0.000742551 0.000369672 0.000421335 ------------------------------------------------------------------- Cartesian Forces: Max 0.016618657 RMS 0.005352588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017186 at pt 67 Maximum DWI gradient std dev = 0.020556180 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.49873 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225769 0.711006 -0.277842 2 6 0 1.224997 -0.712215 -0.277783 3 6 0 0.405603 -1.430357 0.531070 4 6 0 -1.530875 -0.674445 -0.267464 5 6 0 -1.530440 0.675815 -0.267304 6 6 0 0.407096 1.430100 0.530887 7 1 0 1.801777 1.213604 -1.072084 8 1 0 1.800392 -1.215508 -1.072030 9 1 0 0.265717 -2.509734 0.386207 10 1 0 0.025685 -1.038660 1.486434 11 1 0 -1.297899 -1.248634 -1.175516 12 1 0 -2.000766 -1.249035 0.544109 13 1 0 -1.297140 1.250093 -1.175212 14 1 0 -1.999773 1.250523 0.544500 15 1 0 0.026654 1.038885 1.486238 16 1 0 0.268389 2.509614 0.385936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423221 0.000000 3 C 2.431553 1.356975 0.000000 4 C 3.085234 2.756150 2.226883 0.000000 5 C 2.756454 3.085315 2.970122 1.350260 0.000000 6 C 1.356970 2.431548 2.860458 2.970221 2.227129 7 H 1.102366 2.161566 3.392630 3.913913 3.469951 8 H 2.161569 1.102366 2.135773 3.469498 3.913965 9 H 3.425759 2.142936 1.098001 2.650153 3.714966 10 H 2.759384 2.158096 1.100220 2.373118 2.904573 11 H 3.318872 2.731058 2.418135 1.099331 2.140661 12 H 3.863663 3.371829 2.413226 1.099819 2.141178 13 H 2.731476 3.319218 3.604934 2.140674 1.099328 14 H 3.372157 3.863629 3.601824 2.141181 1.099813 15 H 2.158092 2.759375 2.674529 2.904629 2.373029 16 H 2.142935 3.425756 3.945031 3.715174 2.650534 6 7 8 9 10 6 C 0.000000 7 H 2.135773 0.000000 8 H 3.392619 2.429113 0.000000 9 H 3.945024 4.283613 2.481270 0.000000 10 H 2.674569 3.843594 3.118749 1.852612 0.000000 11 H 3.604780 3.959964 3.100196 2.544454 2.980259 12 H 3.602186 4.809990 4.130597 2.598314 2.244713 13 H 2.418181 3.100848 3.960371 4.360831 3.751349 14 H 2.413597 4.131161 4.809962 4.392839 3.198449 15 H 1.100218 3.118750 3.843588 3.722891 2.077545 16 H 1.097998 2.481279 4.283600 5.019348 3.722936 11 12 13 14 15 11 H 0.000000 12 H 1.857722 0.000000 13 H 2.498727 3.113968 0.000000 14 H 3.113980 2.499559 1.857715 0.000000 15 H 3.751282 3.198846 2.979993 2.244563 0.000000 16 H 4.360714 4.393351 2.544496 2.599041 1.852604 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3220224 3.7391519 2.3965666 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7676112414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000411 0.000000 -0.000106 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.105391194883 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.73D-05 Max=6.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.70D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.75D-09 Max=8.12D-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 -0.000165893 0.003359542 0.000957527 2 6 -0.000164031 -0.003358393 0.000961315 3 6 0.018320441 -0.007130306 0.006981850 4 6 -0.019256713 0.003406288 -0.007621191 5 6 -0.019233309 -0.003384578 -0.007610794 6 6 0.018312792 0.007107332 0.006976603 7 1 -0.000406109 -0.000283443 -0.000532084 8 1 -0.000404914 0.000284299 -0.000531703 9 1 0.001164042 -0.000528901 0.000616333 10 1 -0.000799181 0.000020279 -0.000886984 11 1 0.000605030 -0.000102129 0.000420108 12 1 0.000527645 -0.000133966 0.000059927 13 1 0.000610075 0.000101649 0.000421709 14 1 0.000527574 0.000134418 0.000059384 15 1 -0.000798340 -0.000018871 -0.000885905 16 1 0.001160890 0.000526780 0.000613903 ------------------------------------------------------------------- Cartesian Forces: Max 0.019256713 RMS 0.006095887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012539 at pt 45 Maximum DWI gradient std dev = 0.012458728 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.74805 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225689 0.713873 -0.277017 2 6 0 1.224918 -0.715081 -0.276955 3 6 0 0.421712 -1.436670 0.537073 4 6 0 -1.547846 -0.671451 -0.274141 5 6 0 -1.547392 0.672840 -0.273972 6 6 0 0.423199 1.436394 0.536886 7 1 0 1.798096 1.210835 -1.077604 8 1 0 1.796723 -1.212732 -1.077545 9 1 0 0.279537 -2.515663 0.393230 10 1 0 0.017693 -1.038379 1.479400 11 1 0 -1.292436 -1.250437 -1.172822 12 1 0 -1.997263 -1.251050 0.545098 13 1 0 -1.291631 1.251893 -1.172506 14 1 0 -1.996269 1.252542 0.545483 15 1 0 0.018670 1.038619 1.479210 16 1 0 0.282184 2.515523 0.392939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428954 0.000000 3 C 2.435971 1.352211 0.000000 4 C 3.100262 2.773109 2.263357 0.000000 5 C 2.773386 3.100329 2.997532 1.344291 0.000000 6 C 1.352207 2.435966 2.873064 2.997631 2.263567 7 H 1.102525 2.163036 3.392772 3.922230 3.482464 8 H 2.163037 1.102525 2.132556 3.482037 3.922272 9 H 3.431375 2.141259 1.097784 2.680639 3.734886 10 H 2.759463 2.155619 1.099930 2.379171 2.907246 11 H 3.316916 2.725116 2.428318 1.099129 2.138206 12 H 3.863186 3.368306 2.426099 1.099573 2.138834 13 H 2.725485 3.317231 3.617538 2.138215 1.099127 14 H 3.368632 3.863158 3.616429 2.138835 1.099569 15 H 2.155617 2.759459 2.679015 2.907327 2.379074 16 H 2.141257 3.431370 3.957281 3.735078 2.680970 6 7 8 9 10 6 C 0.000000 7 H 2.132557 0.000000 8 H 3.392760 2.423567 0.000000 9 H 3.957275 4.284409 2.482471 0.000000 10 H 2.679042 3.842794 3.119825 1.852213 0.000000 11 H 3.617397 3.952002 3.090858 2.554293 2.965752 12 H 3.616774 4.806120 4.126592 2.608855 2.231187 13 H 2.428313 3.091458 3.952383 4.372022 3.740627 14 H 2.426458 4.127149 4.806098 4.404751 3.190072 15 H 1.099928 3.119826 3.842792 3.725631 2.076999 16 H 1.097782 2.482477 4.284394 5.031186 3.725664 11 12 13 14 15 11 H 0.000000 12 H 1.856886 0.000000 13 H 2.502330 3.116537 0.000000 14 H 3.116545 2.503592 1.856880 0.000000 15 H 3.740595 3.190476 2.965464 2.231051 0.000000 16 H 4.371897 4.405235 2.554266 2.609548 1.852206 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2978405 3.6923939 2.3734576 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5499881420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000453 0.000000 -0.000079 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.102238197256 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.62D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.23D-05 Max=9.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.41D-08 Max=2.94D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=5.37D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271584 0.002663948 0.000652205 2 6 0.000273568 -0.002663587 0.000655405 3 6 0.018084209 -0.007382997 0.007243575 4 6 -0.019527576 0.002386067 -0.007680363 5 6 -0.019508041 -0.002364400 -0.007671763 6 6 0.018078159 0.007361328 0.007238036 7 1 -0.000320310 -0.000276980 -0.000486754 8 1 -0.000319139 0.000277574 -0.000486309 9 1 0.001521338 -0.000626437 0.000763019 10 1 -0.000573094 -0.000107061 -0.000744010 11 1 0.000342236 -0.000083872 0.000298875 12 1 0.000191991 -0.000120258 -0.000049972 13 1 0.000345943 0.000083651 0.000300089 14 1 0.000191998 0.000120744 -0.000050230 15 1 -0.000572414 0.000107934 -0.000743282 16 1 0.001519549 0.000624346 0.000761478 ------------------------------------------------------------------- Cartesian Forces: Max 0.019527576 RMS 0.006095336 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= -0.0027931814 Current lowest Hessian eigenvalue = 0.0001582389 Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007662 at pt 34 Maximum DWI gradient std dev = 0.009338741 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.99737 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225991 0.716114 -0.276453 2 6 0 1.225223 -0.717322 -0.276388 3 6 0 0.437554 -1.443145 0.543287 4 6 0 -1.565007 -0.669359 -0.280841 5 6 0 -1.564538 0.670766 -0.280665 6 6 0 0.439037 1.442849 0.543096 7 1 0 1.795312 1.208107 -1.082538 8 1 0 1.793951 -1.209998 -1.082474 9 1 0 0.297173 -2.522519 0.401793 10 1 0 0.012141 -1.039551 1.473552 11 1 0 -1.289845 -1.251879 -1.171144 12 1 0 -1.997150 -1.252728 0.544678 13 1 0 -1.289005 1.253336 -1.170820 14 1 0 -1.996155 1.254224 0.545061 15 1 0 0.013125 1.039800 1.473367 16 1 0 0.299806 2.522357 0.401489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433435 0.000000 3 C 2.440492 1.348743 0.000000 4 C 3.115963 2.790646 2.299605 0.000000 5 C 2.790901 3.116018 3.025870 1.340125 0.000000 6 C 1.348741 2.440488 2.885994 3.025969 2.299784 7 H 1.102704 2.163829 3.393516 3.931837 3.495759 8 H 2.163829 1.102704 2.130087 3.495355 3.931873 9 H 3.436781 2.140081 1.097623 2.714389 3.758828 10 H 2.760129 2.153530 1.099662 2.387956 2.913483 11 H 3.317062 2.722482 2.441264 1.098947 2.136579 12 H 3.865130 3.368159 2.442140 1.099340 2.137328 13 H 2.722812 3.317354 3.631828 2.136585 1.098945 14 H 3.368482 3.865106 3.633007 2.137329 1.099336 15 H 2.153529 2.760126 2.685182 2.913583 2.387851 16 H 2.140079 3.436776 3.970426 3.759009 2.714682 6 7 8 9 10 6 C 0.000000 7 H 2.130088 0.000000 8 H 3.393504 2.418105 0.000000 9 H 3.970420 4.285467 2.483164 0.000000 10 H 2.685200 3.842560 3.120444 1.851784 0.000000 11 H 3.631695 3.946844 3.085355 2.570464 2.955447 12 H 3.633338 4.804822 4.125760 2.626157 2.223848 13 H 2.441219 3.085912 3.947206 4.387043 3.734034 14 H 2.442486 4.126309 4.804806 4.420822 3.186966 15 H 1.099661 3.120444 3.842558 3.730827 2.079351 16 H 1.097622 2.483169 4.285451 5.044876 3.730852 11 12 13 14 15 11 H 0.000000 12 H 1.855890 0.000000 13 H 2.505215 3.118454 0.000000 14 H 3.118459 2.506952 1.855884 0.000000 15 H 3.734027 3.187373 2.955141 2.223721 0.000000 16 H 4.386914 4.421286 2.570386 2.626824 1.851778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2722048 3.6432487 2.3491012 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3022460157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000490 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.991929539399E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.97D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.38D-08 Max=1.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=3.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581694 0.001939179 0.000416925 2 6 0.000584015 -0.001939392 0.000419737 3 6 0.016686374 -0.006970441 0.006865104 4 6 -0.018425473 0.001509847 -0.007184922 5 6 -0.018409998 -0.001489787 -0.007178269 6 6 0.016682408 0.006951240 0.006860262 7 1 -0.000213757 -0.000250888 -0.000398860 8 1 -0.000212669 0.000251267 -0.000398411 9 1 0.001769284 -0.000656959 0.000848615 10 1 -0.000331152 -0.000222617 -0.000565139 11 1 0.000062510 -0.000059296 0.000168327 12 1 -0.000138126 -0.000097202 -0.000152732 13 1 0.000065301 0.000059361 0.000169282 14 1 -0.000138033 0.000097794 -0.000152815 15 1 -0.000330624 0.000223054 -0.000564694 16 1 0.001768246 0.000654840 0.000847591 ------------------------------------------------------------------- Cartesian Forces: Max 0.018425473 RMS 0.005687501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004246 at pt 34 Maximum DWI gradient std dev = 0.007203341 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 1.24671 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226591 0.717844 -0.276056 2 6 0 1.225824 -0.719052 -0.275988 3 6 0 0.453095 -1.449594 0.549534 4 6 0 -1.582222 -0.667913 -0.287490 5 6 0 -1.581740 0.669339 -0.287309 6 6 0 0.454574 1.449281 0.549338 7 1 0 1.793503 1.205468 -1.086746 8 1 0 1.792154 -1.207356 -1.086676 9 1 0 0.318508 -2.530080 0.411747 10 1 0 0.008791 -1.042093 1.468909 11 1 0 -1.290109 -1.252998 -1.170485 12 1 0 -2.000353 -1.254096 0.542950 13 1 0 -1.289240 1.254458 -1.170152 14 1 0 -1.999356 1.255599 0.543332 15 1 0 0.009781 1.042347 1.468726 16 1 0 0.321132 2.529893 0.411433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436896 0.000000 3 C 2.444929 1.346213 0.000000 4 C 3.132073 2.808535 2.335412 0.000000 5 C 2.808772 3.132120 3.054625 1.337252 0.000000 6 C 1.346211 2.444925 2.898875 3.054723 2.335565 7 H 1.102899 2.164108 3.394622 3.942574 3.509815 8 H 2.164108 1.102899 2.128132 3.509432 3.942605 9 H 3.441902 2.139164 1.097519 2.751249 3.786278 10 H 2.761397 2.151788 1.099414 2.399223 2.922857 11 H 3.319337 2.723076 2.456802 1.098787 2.135515 12 H 3.869429 3.371224 2.461234 1.099125 2.136391 13 H 2.723374 3.319611 3.647595 2.135519 1.098787 14 H 3.371544 3.869408 3.651387 2.136391 1.099122 15 H 2.151788 2.761397 2.692807 2.922970 2.399111 16 H 2.139163 3.441897 3.984068 3.786451 2.751513 6 7 8 9 10 6 C 0.000000 7 H 2.128132 0.000000 8 H 3.394611 2.412824 0.000000 9 H 3.984063 4.286654 2.483244 0.000000 10 H 2.692820 3.842929 3.120691 1.851383 0.000000 11 H 3.647468 3.944583 3.083740 2.592691 2.949241 12 H 3.651706 4.806112 4.128072 2.649994 2.222387 13 H 2.456724 3.084261 3.944932 4.405676 3.731444 14 H 2.461569 4.128613 4.806103 4.440853 3.188846 15 H 1.099413 3.120691 3.842928 3.738281 2.084440 16 H 1.097518 2.483248 4.286638 5.059973 3.738301 11 12 13 14 15 11 H 0.000000 12 H 1.854807 0.000000 13 H 2.507456 3.119814 0.000000 14 H 3.119817 2.509695 1.854803 0.000000 15 H 3.731455 3.189255 2.948919 2.222265 0.000000 16 H 4.405545 4.441302 2.592575 2.650639 1.851378 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2461269 3.5925526 2.3239685 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0319177943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000518 0.000000 -0.000002 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.963907194241E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.97D-04 Max=3.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.33D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.86D-06 Max=5.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=9.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.47D-09 Max=1.69D-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 0.000757343 0.001346241 0.000277956 2 6 0.000759860 -0.001346807 0.000280461 3 6 0.014813878 -0.006198699 0.006133140 4 6 -0.016658575 0.000916803 -0.006417522 5 6 -0.016646919 -0.000899022 -0.006412686 6 6 0.014811818 0.006182294 0.006129373 7 1 -0.000109918 -0.000216099 -0.000298605 8 1 -0.000108936 0.000216299 -0.000298173 9 1 0.001887914 -0.000626950 0.000871368 10 1 -0.000140487 -0.000302593 -0.000403505 11 1 -0.000165265 -0.000037869 0.000058204 12 1 -0.000392468 -0.000073916 -0.000223197 13 1 -0.000163165 0.000038137 0.000058970 14 1 -0.000392332 0.000074593 -0.000223195 15 1 -0.000140058 0.000302735 -0.000403260 16 1 0.001887310 0.000624854 0.000870671 ------------------------------------------------------------------- Cartesian Forces: Max 0.016658575 RMS 0.005092765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002105 at pt 34 Maximum DWI gradient std dev = 0.005665995 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 1.49606 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227430 0.719172 -0.275749 2 6 0 1.226666 -0.720381 -0.275679 3 6 0 0.468328 -1.455880 0.555683 4 6 0 -1.599410 -0.666899 -0.294032 5 6 0 -1.598918 0.668343 -0.293847 6 6 0 0.469806 1.455550 0.555484 7 1 0 1.792728 1.202953 -1.090138 8 1 0 1.791391 -1.204839 -1.090064 9 1 0 0.343123 -2.538055 0.422826 10 1 0 0.007202 -1.045817 1.465311 11 1 0 -1.292975 -1.253847 -1.170746 12 1 0 -2.006541 -1.255187 0.540125 13 1 0 -1.292081 1.255312 -1.170406 14 1 0 -2.005542 1.256699 0.540506 15 1 0 0.008197 1.046072 1.465129 16 1 0 0.345741 2.537841 0.422505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439554 0.000000 3 C 2.449157 1.344321 0.000000 4 C 3.148421 2.826642 2.370665 0.000000 5 C 2.826863 3.148461 3.083429 1.335242 0.000000 6 C 1.344319 2.449152 2.911431 3.083525 2.370797 7 H 1.103103 2.164020 3.395903 3.954331 3.524649 8 H 2.164020 1.103103 2.126499 3.524284 3.954360 9 H 3.446670 2.138339 1.097465 2.790796 3.816560 10 H 2.763228 2.150359 1.099186 2.412482 2.934723 11 H 3.323593 2.726595 2.474584 1.098653 2.134800 12 H 3.875863 3.377156 2.483042 1.098934 2.135798 13 H 2.726865 3.323851 3.664559 2.134802 1.098652 14 H 3.377472 3.875845 3.671288 2.135797 1.098932 15 H 2.150360 2.763229 2.701588 2.934846 2.412362 16 H 2.138338 3.446665 3.997821 3.816727 2.791036 6 7 8 9 10 6 C 0.000000 7 H 2.126500 0.000000 8 H 3.395892 2.407792 0.000000 9 H 3.997816 4.287838 2.482696 0.000000 10 H 2.701597 3.843877 3.120666 1.851052 0.000000 11 H 3.664438 3.945114 3.085810 2.620206 2.946614 12 H 3.671598 4.809850 4.133320 2.679632 2.225976 13 H 2.474478 3.086298 3.945453 4.427405 3.732336 14 H 2.483368 4.133854 4.809847 4.464329 3.194994 15 H 1.099186 3.120666 3.843877 3.747604 2.091889 16 H 1.097465 2.482698 4.287823 5.075897 3.747620 11 12 13 14 15 11 H 0.000000 12 H 1.853715 0.000000 13 H 2.509159 3.120733 0.000000 14 H 3.120734 2.511887 1.853712 0.000000 15 H 3.732361 3.195403 2.946277 2.225857 0.000000 16 H 4.427272 4.464766 2.620058 2.680258 1.851048 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2204322 3.5409916 2.2984355 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7463091596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000538 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.938865345710E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.07D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.00D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000847126 0.000909481 0.000209082 2 6 0.000849632 -0.000910238 0.000211289 3 6 0.012845676 -0.005299174 0.005271795 4 6 -0.014675072 0.000557320 -0.005559557 5 6 -0.014666702 -0.000541970 -0.005556220 6 6 0.012845100 0.005285436 0.005269094 7 1 -0.000020039 -0.000179972 -0.000204600 8 1 -0.000019172 0.000180033 -0.000204196 9 1 0.001883714 -0.000552248 0.000840797 10 1 -0.000017459 -0.000342648 -0.000282095 11 1 -0.000318156 -0.000022158 -0.000020016 12 1 -0.000552234 -0.000053523 -0.000257168 13 1 -0.000316589 0.000022544 -0.000019409 14 1 -0.000552107 0.000054241 -0.000257140 15 1 -0.000017085 0.000342622 -0.000281977 16 1 0.001883367 0.000550253 0.000840323 ------------------------------------------------------------------- Cartesian Forces: Max 0.014675072 RMS 0.004444634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000822 at pt 34 Maximum DWI gradient std dev = 0.004650487 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.74545 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228496 0.720193 -0.275478 2 6 0 1.227735 -0.721403 -0.275406 3 6 0 0.483275 -1.461917 0.561657 4 6 0 -1.616557 -0.666163 -0.300431 5 6 0 -1.616056 0.667624 -0.300242 6 6 0 0.484753 1.461571 0.561455 7 1 0 1.793027 1.200577 -1.092688 8 1 0 1.791702 -1.202463 -1.092607 9 1 0 0.370376 -2.546139 0.434701 10 1 0 0.006877 -1.050475 1.462498 11 1 0 -1.298062 -1.254484 -1.171771 12 1 0 -2.015268 -1.256035 0.536454 13 1 0 -1.297148 1.255956 -1.171423 14 1 0 -2.014268 1.257557 0.536836 15 1 0 0.007877 1.050730 1.462316 16 1 0 0.372991 2.545896 0.434374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441595 0.000000 3 C 2.453111 1.342854 0.000000 4 C 3.164954 2.844939 2.405351 0.000000 5 C 2.845146 3.164990 3.112074 1.333788 0.000000 6 C 1.342853 2.453107 2.923488 3.112170 2.405467 7 H 1.103311 2.163679 3.397231 3.967071 3.540319 8 H 2.163678 1.103311 2.125061 3.539971 3.967100 9 H 3.451036 2.137517 1.097453 2.832425 3.848939 10 H 2.765534 2.149207 1.098978 2.427169 2.948394 11 H 3.329592 2.732636 2.494186 1.098542 2.134288 12 H 3.884163 3.385561 2.507138 1.098770 2.135391 13 H 2.732881 3.329839 3.682432 2.134289 1.098542 14 H 3.385873 3.884148 3.692408 2.135389 1.098768 15 H 2.149208 2.765536 2.711196 2.948523 2.427043 16 H 2.137516 3.451031 4.011350 3.849100 2.832644 6 7 8 9 10 6 C 0.000000 7 H 2.125062 0.000000 8 H 3.397222 2.403040 0.000000 9 H 4.011345 4.288908 2.481593 0.000000 10 H 2.711202 3.845326 3.120458 1.850813 0.000000 11 H 3.682317 3.948216 3.091216 2.651945 2.946839 12 H 3.692711 4.815824 4.141223 2.714042 2.233581 13 H 2.494056 3.091674 3.948547 4.451538 3.735993 14 H 2.507455 4.141749 4.815827 4.490552 3.204511 15 H 1.098978 3.120458 3.845327 3.758306 2.101205 16 H 1.097452 2.481593 4.288894 5.092036 3.758319 11 12 13 14 15 11 H 0.000000 12 H 1.852679 0.000000 13 H 2.510439 3.121320 0.000000 14 H 3.121319 2.513592 1.852677 0.000000 15 H 3.736028 3.204919 2.946488 2.233464 0.000000 16 H 4.451405 4.490978 2.651772 2.714650 1.850809 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1957024 3.4890139 2.2727447 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4513002124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000547 0.000000 0.000072 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.916922757036E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.48D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.41D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.85D-07 Max=5.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.06D-07 Max=8.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-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 0.000901388 0.000605525 0.000181932 2 6 0.000903708 -0.000606381 0.000183830 3 6 0.010971010 -0.004410328 0.004417298 4 6 -0.012728274 0.000348018 -0.004715831 5 6 -0.012722532 -0.000334965 -0.004713626 6 6 0.010971449 0.004398942 0.004415477 7 1 0.000051417 -0.000146794 -0.000126144 8 1 0.000052168 0.000146755 -0.000125776 9 1 0.001780135 -0.000452366 0.000771790 10 1 0.000049638 -0.000349075 -0.000201813 11 1 -0.000401428 -0.000011608 -0.000066986 12 1 -0.000629205 -0.000036758 -0.000261681 13 1 -0.000400281 0.000012044 -0.000066517 14 1 -0.000629120 0.000037475 -0.000261661 15 1 0.000049988 0.000348974 -0.000201763 16 1 0.001779937 0.000450542 0.000771471 ------------------------------------------------------------------- Cartesian Forces: Max 0.012728274 RMS 0.003816485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000081 at pt 34 Maximum DWI gradient std dev = 0.004179612 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.99486 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229825 0.720979 -0.275203 2 6 0 1.229067 -0.722191 -0.275128 3 6 0 0.497969 -1.467654 0.567413 4 6 0 -1.633704 -0.665604 -0.306666 5 6 0 -1.633196 0.667082 -0.306475 6 6 0 0.499448 1.467294 0.567209 7 1 0 1.794422 1.198339 -1.094418 8 1 0 1.793109 -1.200227 -1.094331 9 1 0 0.399508 -2.554047 0.447028 10 1 0 0.007397 -1.055809 1.460195 11 1 0 -1.304975 -1.254958 -1.173382 12 1 0 -2.026105 -1.256668 0.532176 13 1 0 -1.304043 1.256438 -1.173028 14 1 0 -2.025104 1.258201 0.532558 15 1 0 0.008402 1.056063 1.460014 16 1 0 0.402122 2.553774 0.446696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443170 0.000000 3 C 2.456773 1.341677 0.000000 4 C 3.181729 2.863504 2.439535 0.000000 5 C 2.863699 3.181763 3.140485 1.332686 0.000000 6 C 1.341676 2.456770 2.934948 3.140581 2.439638 7 H 1.103519 2.163168 3.398528 3.980814 3.556917 8 H 2.163167 1.103519 2.123746 3.556583 3.980845 9 H 3.454973 2.136674 1.097468 2.875452 3.882695 10 H 2.768197 2.148285 1.098789 2.442800 2.963279 11 H 3.337104 2.740815 2.515197 1.098452 2.133892 12 H 3.894102 3.396109 2.533122 1.098632 2.135071 13 H 2.741039 3.337341 3.700954 2.133894 1.098452 14 H 3.396417 3.894090 3.714485 2.135068 1.098631 15 H 2.148286 2.768200 2.721316 2.963412 2.442669 16 H 2.136672 3.454970 4.024381 3.882851 2.875655 6 7 8 9 10 6 C 0.000000 7 H 2.123746 0.000000 8 H 3.398520 2.398566 0.000000 9 H 4.024377 4.289783 2.480068 0.000000 10 H 2.721321 3.847167 3.120133 1.850669 0.000000 11 H 3.700845 3.953626 3.099575 2.686748 2.949187 12 H 3.714783 4.823826 4.151519 2.752098 2.244258 13 H 2.515048 3.100007 3.953953 4.477327 3.741688 14 H 2.533433 4.152037 4.823835 4.518771 3.216553 15 H 1.098789 3.120133 3.847168 3.769881 2.111873 16 H 1.097468 2.480068 4.289771 5.107822 3.769891 11 12 13 14 15 11 H 0.000000 12 H 1.851745 0.000000 13 H 2.511397 3.121666 0.000000 14 H 3.121664 2.514869 1.851744 0.000000 15 H 3.741731 3.216959 2.948826 2.244144 0.000000 16 H 4.477195 4.519188 2.686556 2.752690 1.850666 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1723168 3.4368258 2.2470117 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1509583447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000543 0.000000 0.000097 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.897972327634E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.29D-04 Max=2.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=3.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.85D-06 Max=4.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=7.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.43D-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 0.000954620 0.000401167 0.000179229 2 6 0.000956641 -0.000402086 0.000180814 3 6 0.009269856 -0.003596992 0.003634283 4 6 -0.010942461 0.000225195 -0.003939133 5 6 -0.010938700 -0.000214179 -0.003937727 6 6 0.009270896 0.003587606 0.003633110 7 1 0.000103671 -0.000118417 -0.000066142 8 1 0.000104309 0.000118311 -0.000065817 9 1 0.001607815 -0.000345538 0.000679532 10 1 0.000081277 -0.000331725 -0.000152520 11 1 -0.000432341 -0.000004806 -0.000089235 12 1 -0.000646702 -0.000023661 -0.000247171 13 1 -0.000431524 0.000005246 -0.000088883 14 1 -0.000646667 0.000024347 -0.000247167 15 1 0.000081613 0.000331599 -0.000152496 16 1 0.001607699 0.000343933 0.000679322 ------------------------------------------------------------------- Cartesian Forces: Max 0.010942461 RMS 0.003243068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004262719 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.24428 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231500 0.721591 -0.274885 2 6 0 1.230745 -0.722804 -0.274808 3 6 0 0.512444 -1.473058 0.572927 4 6 0 -1.650933 -0.665159 -0.312729 5 6 0 -1.650420 0.666654 -0.312536 6 6 0 0.513924 1.472683 0.572721 7 1 0 1.796915 1.196229 -1.095392 8 1 0 1.795614 -1.198119 -1.095299 9 1 0 0.429718 -2.561538 0.459464 10 1 0 0.008495 -1.061576 1.458186 11 1 0 -1.313379 -1.255310 -1.175410 12 1 0 -2.038718 -1.257114 0.527483 13 1 0 -1.312433 1.256800 -1.175051 14 1 0 -2.037716 1.258661 0.527864 15 1 0 0.009507 1.061829 1.458004 16 1 0 0.432331 2.561235 0.459130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444395 0.000000 3 C 2.460145 1.340706 0.000000 4 C 3.198894 2.882504 2.473315 0.000000 5 C 2.882689 3.198926 3.168658 1.331813 0.000000 6 C 1.340705 2.460142 2.945742 3.168753 2.473408 7 H 1.103724 2.162544 3.399742 3.995620 3.574554 8 H 2.162543 1.103724 2.122520 3.574234 3.995654 9 H 3.458477 2.135824 1.097500 2.919186 3.917165 10 H 2.771094 2.147540 1.098620 2.459062 2.978965 11 H 3.345966 2.750857 2.537267 1.098381 2.133565 12 H 3.905559 3.408598 2.560688 1.098519 2.134781 13 H 2.751061 3.346195 3.719909 2.133566 1.098381 14 H 3.408904 3.905551 3.737330 2.134779 1.098518 15 H 2.147541 2.771096 2.731659 2.979101 2.458929 16 H 2.135822 3.458474 4.036693 3.917317 2.919376 6 7 8 9 10 6 C 0.000000 7 H 2.122521 0.000000 8 H 3.399736 2.394349 0.000000 9 H 4.036689 4.290410 2.478280 0.000000 10 H 2.731662 3.849271 3.119731 1.850611 0.000000 11 H 3.719805 3.961108 3.110550 2.723496 2.953084 12 H 3.737623 4.833704 4.164012 2.792727 2.257326 13 H 2.537103 3.110958 3.961432 4.504046 3.748820 14 H 2.560994 4.164524 4.833720 4.548278 3.230476 15 H 1.098619 3.119731 3.849273 3.781858 2.123405 16 H 1.097500 2.478279 4.290400 5.122774 3.781866 11 12 13 14 15 11 H 0.000000 12 H 1.850936 0.000000 13 H 2.512110 3.121838 0.000000 14 H 3.121836 2.515776 1.850935 0.000000 15 H 3.748870 3.230881 2.952713 2.257216 0.000000 16 H 4.503914 4.548686 2.723288 2.793306 1.850608 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1505323 3.3844393 2.2212565 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8477013677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000522 0.000000 0.000111 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.881790440188E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.14D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.35D-06 Max=4.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.79D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.62D-08 Max=7.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.97D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001023966 0.000266169 0.000191958 2 6 0.001025636 -0.000267150 0.000193234 3 6 0.007764641 -0.002879862 0.002944035 4 6 -0.009365400 0.000150247 -0.003250530 5 6 -0.009363070 -0.000140977 -0.003249657 6 6 0.007765957 0.002872155 0.002943300 7 1 0.000138248 -0.000095000 -0.000023630 8 1 0.000138776 0.000094856 -0.000023352 9 1 0.001397001 -0.000245684 0.000576680 10 1 0.000095070 -0.000299750 -0.000122017 11 1 -0.000429395 -0.000000491 -0.000094583 12 1 -0.000627452 -0.000014044 -0.000222823 13 1 -0.000428836 0.000000911 -0.000094326 14 1 -0.000627460 0.000014680 -0.000222834 15 1 0.000095391 0.000299622 -0.000121999 16 1 0.001396927 0.000244317 0.000576544 ------------------------------------------------------------------- Cartesian Forces: Max 0.009365400 RMS 0.002737025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 68 Maximum DWI gradient std dev = 0.004766192 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.49371 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233648 0.722072 -0.274483 2 6 0 1.232897 -0.723287 -0.274403 3 6 0 0.526712 -1.478092 0.578169 4 6 0 -1.668348 -0.664791 -0.318609 5 6 0 -1.667832 0.666304 -0.318414 6 6 0 0.528195 1.477703 0.577962 7 1 0 1.800498 1.194238 -1.095694 8 1 0 1.799207 -1.196133 -1.095595 9 1 0 0.460211 -2.568424 0.471678 10 1 0 0.010066 -1.067551 1.456330 11 1 0 -1.323033 -1.255570 -1.177710 12 1 0 -2.052890 -1.257404 0.522511 13 1 0 -1.322075 1.257069 -1.177347 14 1 0 -2.051890 1.258965 0.522893 15 1 0 0.011085 1.067802 1.456149 16 1 0 0.462826 2.568091 0.471340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445359 0.000000 3 C 2.463228 1.339891 0.000000 4 C 3.216663 2.902171 2.506782 0.000000 5 C 2.902349 3.216695 3.196610 1.331095 0.000000 6 C 1.339890 2.463227 2.955795 3.196705 2.506869 7 H 1.103924 2.161849 3.400838 4.011576 3.593354 8 H 2.161849 1.103924 2.121375 3.593045 4.011613 9 H 3.461550 2.134997 1.097537 2.962961 3.951744 10 H 2.774098 2.146921 1.098469 2.475823 2.995215 11 H 3.356114 2.762619 2.560113 1.098325 2.133278 12 H 3.918528 3.422974 2.589623 1.098429 2.134497 13 H 2.762808 3.356337 3.739111 2.133280 1.098325 14 H 3.423277 3.918523 3.760814 2.134494 1.098428 15 H 2.146923 2.774100 2.741951 2.995353 2.475689 16 H 2.134996 3.461547 4.048097 3.951892 2.963142 6 7 8 9 10 6 C 0.000000 7 H 2.121375 0.000000 8 H 3.400833 2.390371 0.000000 9 H 4.048094 4.290764 2.476376 0.000000 10 H 2.741952 3.851515 3.119276 1.850620 0.000000 11 H 3.739012 3.970482 3.123885 2.761164 2.958153 12 H 3.761101 4.845383 4.178598 2.834967 2.272411 13 H 2.559939 3.124272 3.970804 4.531029 3.756955 14 H 2.589926 4.179103 4.845406 4.578448 3.245866 15 H 1.098469 3.119277 3.851517 3.793816 2.135353 16 H 1.097537 2.476375 4.290755 5.136516 3.793822 11 12 13 14 15 11 H 0.000000 12 H 1.850256 0.000000 13 H 2.512639 3.121888 0.000000 14 H 3.121885 2.516369 1.850256 0.000000 15 H 3.757012 3.246268 2.957775 2.272306 0.000000 16 H 4.530898 4.578849 2.760945 2.835536 1.850618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1305580 3.3317416 2.1954413 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5427454121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000483 0.000000 0.000114 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.868095284314E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.00D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.01D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.35D-05 Max=3.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.34D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.13D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=1.18D-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 0.001112509 0.000176915 0.000214098 2 6 0.001113826 -0.000177968 0.000215095 3 6 0.006451891 -0.002259591 0.002347523 4 6 -0.008004112 0.000102071 -0.002653829 5 6 -0.008002774 -0.000094266 -0.002653293 6 6 0.006453255 0.002253288 0.002347067 7 1 0.000158358 -0.000075785 0.000004427 8 1 0.000158782 0.000075623 0.000004655 9 1 0.001173203 -0.000161522 0.000472732 10 1 0.000101520 -0.000259968 -0.000101020 11 1 -0.000407356 0.000002207 -0.000089675 12 1 -0.000588518 -0.000007487 -0.000194958 13 1 -0.000406992 -0.000001816 -0.000089492 14 1 -0.000588557 0.000008063 -0.000194975 15 1 0.000101816 0.000259843 -0.000101001 16 1 0.001173149 0.000160393 0.000472645 ------------------------------------------------------------------- Cartesian Forces: Max 0.008004112 RMS 0.002300025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000611 at pt 68 Maximum DWI gradient std dev = 0.005450143 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.74314 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236439 0.722452 -0.273951 2 6 0 1.235690 -0.723670 -0.273869 3 6 0 0.540757 -1.482706 0.583098 4 6 0 -1.686061 -0.664479 -0.324288 5 6 0 -1.685542 0.666009 -0.324092 6 6 0 0.542243 1.482303 0.582891 7 1 0 1.805169 1.192369 -1.095410 8 1 0 1.803889 -1.194268 -1.095305 9 1 0 0.490223 -2.574567 0.483341 10 1 0 0.012117 -1.073515 1.454560 11 1 0 -1.333779 -1.255757 -1.180156 12 1 0 -2.068502 -1.257566 0.517362 13 1 0 -1.332813 1.257267 -1.179789 14 1 0 -2.067503 1.259142 0.517743 15 1 0 0.013143 1.073764 1.454378 16 1 0 0.492839 2.574204 0.483001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446123 0.000000 3 C 2.466015 1.339201 0.000000 4 C 3.235293 2.922785 2.539992 0.000000 5 C 2.922957 3.235325 3.224341 1.330488 0.000000 6 C 1.339201 2.466013 2.965009 3.224435 2.540075 7 H 1.104115 2.161120 3.401786 4.028796 3.613454 8 H 2.161120 1.104115 2.120315 3.613155 4.028837 9 H 3.464198 2.134223 1.097573 3.006146 3.985879 10 H 2.777088 2.146390 1.098336 2.493074 3.011908 11 H 3.367572 2.776085 2.583497 1.098282 2.133018 12 H 3.933101 3.439299 2.619779 1.098357 2.134208 13 H 2.776261 3.367790 3.758389 2.133020 1.098282 14 H 3.439600 3.933101 3.784841 2.134205 1.098357 15 H 2.146392 2.777091 2.751916 3.012048 2.492940 16 H 2.134221 3.464196 4.058427 3.986024 3.006319 6 7 8 9 10 6 C 0.000000 7 H 2.120314 0.000000 8 H 3.401782 2.386638 0.000000 9 H 4.058424 4.290844 2.474482 0.000000 10 H 2.751917 3.853779 3.118788 1.850678 0.000000 11 H 3.758293 3.981645 3.139417 2.798833 2.964182 12 H 3.785124 4.858862 4.195248 2.877972 2.289364 13 H 2.583315 3.139787 3.981967 4.557677 3.765791 14 H 2.620080 4.195749 4.858891 4.608739 3.262474 15 H 1.098336 3.118789 3.853781 3.805370 2.147280 16 H 1.097573 2.474481 4.290837 5.148771 3.805374 11 12 13 14 15 11 H 0.000000 12 H 1.849700 0.000000 13 H 2.513025 3.121850 0.000000 14 H 3.121848 2.516709 1.849700 0.000000 15 H 3.765852 3.262874 2.963800 2.289266 0.000000 16 H 4.557546 4.609133 2.798607 2.878532 1.850676 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1126062 3.2785728 2.1695066 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2366512080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000424 0.000000 0.000107 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.856579061672E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.96D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.90D-04 Max=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.10D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.49D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.14D-07 Max=4.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.64D-08 Max=6.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.17D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001213552 0.000116821 0.000239920 2 6 0.001214540 -0.000117958 0.000240670 3 6 0.005319394 -0.001731021 0.001838662 4 6 -0.006846312 0.000069592 -0.002144639 5 6 -0.006845641 -0.000063001 -0.002144305 6 6 0.005320657 0.001725891 0.001838370 7 1 0.000168263 -0.000059785 0.000021934 8 1 0.000168590 0.000059616 0.000022115 9 1 0.000955783 -0.000097073 0.000374609 10 1 0.000104624 -0.000216985 -0.000084536 11 1 -0.000376236 0.000003817 -0.000079242 12 1 -0.000540882 -0.000003356 -0.000167231 13 1 -0.000376015 -0.000003458 -0.000079114 14 1 -0.000540939 0.000003870 -0.000167249 15 1 0.000104884 0.000216865 -0.000084517 16 1 0.000955740 0.000096166 0.000374553 ------------------------------------------------------------------- Cartesian Forces: Max 0.006846312 RMS 0.001929113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000619 at pt 68 Maximum DWI gradient std dev = 0.006078631 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 2.99255 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240061 0.722755 -0.273244 2 6 0 1.239314 -0.723976 -0.273160 3 6 0 0.554525 -1.486838 0.587653 4 6 0 -1.704166 -0.664208 -0.329734 5 6 0 -1.703646 0.665756 -0.329538 6 6 0 0.556015 1.486423 0.587445 7 1 0 1.810963 1.190640 -1.094594 8 1 0 1.809693 -1.192545 -1.094484 9 1 0 0.519040 -2.579875 0.494149 10 1 0 0.014686 -1.079244 1.452831 11 1 0 -1.345518 -1.255888 -1.182636 12 1 0 -2.085485 -1.257629 0.512118 13 1 0 -1.344545 1.257410 -1.182266 14 1 0 -2.084489 1.259222 0.512498 15 1 0 0.015719 1.079491 1.452649 16 1 0 0.521658 2.579484 0.493808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446732 0.000000 3 C 2.468483 1.338617 0.000000 4 C 3.255047 2.944630 2.572937 0.000000 5 C 2.944797 3.255081 3.251805 1.329964 0.000000 6 C 1.338616 2.468482 2.973261 3.251899 2.573017 7 H 1.104293 2.160392 3.402570 4.047420 3.635010 8 H 2.160392 1.104293 2.119349 3.634720 4.047466 9 H 3.466428 2.133522 1.097602 3.048148 4.019068 10 H 2.779943 2.145921 1.098222 2.510825 3.028948 11 H 3.380421 2.791314 2.607187 1.098250 2.132779 12 H 3.949427 3.457707 2.651018 1.098302 2.133915 13 H 2.791482 3.380636 3.777563 2.132781 1.098250 14 H 3.458008 3.949430 3.809316 2.133913 1.098302 15 H 2.145922 2.779946 2.761264 3.029089 2.510694 16 H 2.133521 3.466427 4.067537 4.019210 3.048316 6 7 8 9 10 6 C 0.000000 7 H 2.119349 0.000000 8 H 3.402567 2.383186 0.000000 9 H 4.067535 4.290682 2.472695 0.000000 10 H 2.761264 3.855952 3.118285 1.850766 0.000000 11 H 3.777470 3.994575 3.157078 2.835688 2.971034 12 H 3.809595 4.874203 4.214002 2.920994 2.308133 13 H 2.607001 3.157433 3.994898 4.583457 3.775076 14 H 2.651320 4.214498 4.874239 4.638681 3.280119 15 H 1.098222 3.118286 3.855954 3.816151 2.158736 16 H 1.097602 2.472694 4.290677 5.159359 3.816155 11 12 13 14 15 11 H 0.000000 12 H 1.849255 0.000000 13 H 2.513299 3.121755 0.000000 14 H 3.121752 2.516851 1.849255 0.000000 15 H 3.775141 3.280516 2.970649 2.308042 0.000000 16 H 4.583327 4.639069 2.835457 2.921548 1.850765 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0969098 3.2248098 2.1434044 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9298615782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000346 0.000000 0.000091 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.846926928878E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.93D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.88D-05 Max=3.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.13D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.04D-07 Max=3.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.55D-08 Max=6.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.94D-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 0.001315174 0.000075202 0.000263931 2 6 0.001315879 -0.000076429 0.000264479 3 6 0.004353682 -0.001289168 0.001410010 4 6 -0.005872058 0.000046961 -0.001715447 5 6 -0.005871809 -0.000041369 -0.001715221 6 6 0.004354767 0.001285018 0.001409813 7 1 0.000172328 -0.000046251 0.000032778 8 1 0.000172568 0.000046081 0.000032914 9 1 0.000758271 -0.000052553 0.000287282 10 1 0.000104528 -0.000174086 -0.000071098 11 1 -0.000342137 0.000004661 -0.000066338 12 1 -0.000491044 -0.000000945 -0.000141501 13 1 -0.000342020 -0.000004333 -0.000066250 14 1 -0.000491109 0.000001399 -0.000141516 15 1 0.000104744 0.000173972 -0.000071082 16 1 0.000758236 0.000051841 0.000287246 ------------------------------------------------------------------- Cartesian Forces: Max 0.005872058 RMS 0.001619618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000583 at pt 68 Maximum DWI gradient std dev = 0.006459455 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 3.24194 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244700 0.722996 -0.272320 2 6 0 1.243955 -0.724221 -0.272235 3 6 0 0.567922 -1.490428 0.591757 4 6 0 -1.722721 -0.663972 -0.334899 5 6 0 -1.722201 0.665537 -0.334702 6 6 0 0.569415 1.489999 0.591549 7 1 0 1.817975 1.189084 -1.093255 8 1 0 1.816713 -1.190996 -1.093141 9 1 0 0.546041 -2.584306 0.503847 10 1 0 0.017761 -1.084509 1.451078 11 1 0 -1.358168 -1.255976 -1.185039 12 1 0 -2.103777 -1.257618 0.506859 13 1 0 -1.357191 1.257511 -1.184667 14 1 0 -2.102785 1.259227 0.507239 15 1 0 0.018801 1.084752 1.450897 16 1 0 0.548661 2.583889 0.503504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447218 0.000000 3 C 2.470607 1.338123 0.000000 4 C 3.276154 2.967949 2.605527 0.000000 5 C 2.968113 3.276189 3.278898 1.329509 0.000000 6 C 1.338123 2.470607 2.980427 3.278992 2.605606 7 H 1.104454 2.159702 3.403187 4.067610 3.658190 8 H 2.159702 1.104453 2.118494 3.657907 4.067660 9 H 3.468257 2.132909 1.097624 3.088440 4.050872 10 H 2.782545 2.145499 1.098126 2.529001 3.046168 11 H 3.394747 2.808383 2.630931 1.098229 2.132559 12 H 3.967650 3.478334 2.683167 1.098261 2.133624 13 H 2.808544 3.394961 3.796434 2.132560 1.098229 14 H 3.478636 3.967658 3.834112 2.133621 1.098260 15 H 2.145500 2.782547 2.769694 3.046310 2.528872 16 H 2.132908 3.468256 4.075318 4.051012 3.088604 6 7 8 9 10 6 C 0.000000 7 H 2.118494 0.000000 8 H 3.403185 2.380080 0.000000 9 H 4.075316 4.290341 2.471091 0.000000 10 H 2.769694 3.857931 3.117791 1.850870 0.000000 11 H 3.796343 4.009318 3.176876 2.871029 2.978539 12 H 3.834388 4.891509 4.234936 2.963384 2.328613 13 H 2.630742 3.177219 4.009643 4.607920 3.784535 14 H 2.683471 4.235429 4.891551 4.667873 3.298582 15 H 1.098126 3.117792 3.857933 3.825817 2.169261 16 H 1.097624 2.471089 4.290337 5.168196 3.825820 11 12 13 14 15 11 H 0.000000 12 H 1.848907 0.000000 13 H 2.513488 3.121622 0.000000 14 H 3.121619 2.516845 1.848907 0.000000 15 H 3.784602 3.298976 2.978153 2.328531 0.000000 16 H 4.607791 4.668256 2.870796 2.963934 1.850869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0837055 3.1704463 2.1171266 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6231387642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000251 0.000000 0.000069 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.838830210223E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=1.56D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.69D-05 Max=3.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.96D-07 Max=3.57D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.48D-08 Max=6.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.01D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001404566 0.000045722 0.000282201 2 6 0.001405037 -0.000047029 0.000282587 3 6 0.003542194 -0.000930116 0.001054277 4 6 -0.005059614 0.000030939 -0.001358092 5 6 -0.005059627 -0.000026164 -0.001357920 6 6 0.003543071 0.000926774 0.001054133 7 1 0.000174038 -0.000034846 0.000040161 8 1 0.000174206 0.000034677 0.000040259 9 1 0.000589012 -0.000025241 0.000213866 10 1 0.000100218 -0.000134017 -0.000061197 11 1 -0.000308466 0.000004965 -0.000052838 12 1 -0.000442763 0.000000380 -0.000118654 13 1 -0.000308417 -0.000004665 -0.000052776 14 1 -0.000442828 0.000000018 -0.000118663 15 1 0.000100388 0.000133912 -0.000061187 16 1 0.000588986 0.000024692 0.000213844 ------------------------------------------------------------------- Cartesian Forces: Max 0.005059627 RMS 0.001366108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006480243 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 3.49131 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250499 0.723187 -0.271152 2 6 0 1.249755 -0.724418 -0.271065 3 6 0 0.580827 -1.493427 0.595322 4 6 0 -1.741728 -0.663764 -0.339720 5 6 0 -1.741209 0.665347 -0.339521 6 6 0 0.582323 1.492986 0.595113 7 1 0 1.826350 1.187736 -1.091345 8 1 0 1.825095 -1.189656 -1.091226 9 1 0 0.570765 -2.587872 0.512265 10 1 0 0.021218 -1.089104 1.449179 11 1 0 -1.371629 -1.256033 -1.187256 12 1 0 -2.123287 -1.257553 0.501671 13 1 0 -1.370651 1.257582 -1.186881 14 1 0 -2.122298 1.259179 0.502051 15 1 0 0.022264 1.089345 1.448997 16 1 0 0.573387 2.587431 0.511921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447605 0.000000 3 C 2.472370 1.337709 0.000000 4 C 3.298751 2.992886 2.637595 0.000000 5 C 2.993048 3.298787 3.305463 1.329111 0.000000 6 C 1.337709 2.472370 2.986413 3.305556 2.637675 7 H 1.104594 2.159086 3.403646 4.089520 3.683152 8 H 2.159086 1.104594 2.117764 3.682873 4.089574 9 H 3.469711 2.132392 1.097639 3.126611 4.080956 10 H 2.784792 2.145120 1.098049 2.547361 3.063282 11 H 3.410589 2.827309 2.654435 1.098214 2.132357 12 H 3.987858 3.501252 2.715997 1.098231 2.133338 13 H 2.827466 3.410802 3.814782 2.132358 1.098214 14 H 3.501555 3.987870 3.859070 2.133336 1.098230 15 H 2.145121 2.784795 2.776952 3.063424 2.547235 16 H 2.132391 3.469710 4.081717 4.081093 3.126774 6 7 8 9 10 6 C 0.000000 7 H 2.117764 0.000000 8 H 3.403644 2.377392 0.000000 9 H 4.081716 4.289904 2.469724 0.000000 10 H 2.776951 3.859633 3.117329 1.850977 0.000000 11 H 3.814692 4.025950 3.198855 2.904318 2.986415 12 H 3.859342 4.910883 4.258128 3.004626 2.350541 13 H 2.654247 3.199190 4.026278 4.630735 3.793817 14 H 2.716303 4.258619 4.910930 4.696009 3.317551 15 H 1.098049 3.117330 3.859635 3.834090 2.178449 16 H 1.097639 2.469722 4.289900 5.175304 3.834091 11 12 13 14 15 11 H 0.000000 12 H 1.848640 0.000000 13 H 2.513616 3.121470 0.000000 14 H 3.121467 2.516732 1.848640 0.000000 15 H 3.793886 3.317942 2.986029 2.350467 0.000000 16 H 4.630606 4.696387 2.904085 3.005173 1.850976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0731841 3.1156488 2.0907214 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3177904876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000147 0.000000 0.000045 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.831998301251E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.88D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.66D-04 Max=2.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.53D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.90D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.42D-08 Max=5.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.83D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001471677 0.000024890 0.000293478 2 6 0.001471963 -0.000026262 0.000293735 3 6 0.002872666 -0.000649468 0.000764008 4 6 -0.004387959 0.000019570 -0.001064680 5 6 -0.004388119 -0.000015458 -0.001064528 6 6 0.002873336 0.000646785 0.000763890 7 1 0.000175373 -0.000025551 0.000046232 8 1 0.000175481 0.000025381 0.000046297 9 1 0.000451592 -0.000010597 0.000155432 10 1 0.000091339 -0.000099166 -0.000055743 11 1 -0.000276922 0.000004921 -0.000039835 12 1 -0.000398244 0.000001099 -0.000099085 13 1 -0.000276916 -0.000004646 -0.000039790 14 1 -0.000398308 -0.000000750 -0.000099088 15 1 0.000091465 0.000099075 -0.000055740 16 1 0.000451577 0.000010178 0.000155418 ------------------------------------------------------------------- Cartesian Forces: Max 0.004388119 RMS 0.001162420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006159832 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.74065 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257527 0.723338 -0.269725 2 6 0 1.256785 -0.724575 -0.269637 3 6 0 0.593113 -1.495828 0.598265 4 6 0 -1.761127 -0.663581 -0.344129 5 6 0 -1.760608 0.665182 -0.343930 6 6 0 0.594611 1.495376 0.598056 7 1 0 1.836250 1.186618 -1.088772 8 1 0 1.834999 -1.188548 -1.088651 9 1 0 0.592980 -2.590636 0.519340 10 1 0 0.024807 -1.092899 1.446946 11 1 0 -1.385758 -1.256070 -1.189180 12 1 0 -2.143880 -1.257450 0.496636 13 1 0 -1.384779 1.257633 -1.188803 14 1 0 -2.142895 1.259094 0.497016 15 1 0 0.025858 1.093136 1.446764 16 1 0 0.595603 2.590174 0.518995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447914 0.000000 3 C 2.473772 1.337365 0.000000 4 C 3.322853 3.019447 2.668929 0.000000 5 C 3.019608 3.322891 3.331320 1.328763 0.000000 6 C 1.337364 2.473772 2.991204 3.331412 2.669010 7 H 1.104711 2.158570 3.403968 4.113253 3.709996 8 H 2.158570 1.104711 2.117165 3.709720 4.113310 9 H 3.470831 2.131972 1.097649 3.162425 4.109131 10 H 2.786625 2.144782 1.097990 2.565506 3.079901 11 H 3.427888 2.847995 2.677382 1.098206 2.132175 12 H 4.010037 3.526421 2.749232 1.098210 2.133064 13 H 2.848150 3.428101 3.832390 2.132177 1.098206 14 H 3.526726 4.010053 3.884017 2.133062 1.098210 15 H 2.144783 2.786627 2.782887 3.080043 2.565383 16 H 2.131971 3.470830 4.086771 4.109268 3.162588 6 7 8 9 10 6 C 0.000000 7 H 2.117165 0.000000 8 H 3.403967 2.375167 0.000000 9 H 4.086770 4.289451 2.468622 0.000000 10 H 2.782887 3.861009 3.116921 1.851078 0.000000 11 H 3.832301 4.044520 3.223033 2.935219 2.994241 12 H 3.884285 4.932384 4.283615 3.044388 2.373472 13 H 2.677195 3.223364 4.044849 4.651716 3.802514 14 H 2.749541 4.284106 4.932437 4.722915 3.336641 15 H 1.097990 3.116922 3.861011 3.840822 2.186035 16 H 1.097649 2.468621 4.289449 5.180810 3.840824 11 12 13 14 15 11 H 0.000000 12 H 1.848439 0.000000 13 H 2.513704 3.121311 0.000000 14 H 3.121308 2.516545 1.848439 0.000000 15 H 3.802582 3.337029 2.993856 2.373405 0.000000 16 H 4.651586 4.723291 2.934988 3.044935 1.851077 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0654248 3.0607581 2.0642901 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0155848271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= 0.000041 0.000000 0.000023 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.826170307452E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.60D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.59D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.87D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.37D-08 Max=5.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.80D-09 Max=1.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001511477 0.000010866 0.000299117 2 6 0.001511626 -0.000012277 0.000299277 3 6 0.002331569 -0.000440275 0.000530966 4 6 -0.003837284 0.000011529 -0.000827520 5 6 -0.003837522 -0.000007954 -0.000827374 6 6 0.002332063 0.000438121 0.000530861 7 1 0.000176821 -0.000018426 0.000052095 8 1 0.000176883 0.000018255 0.000052135 9 1 0.000345287 -0.000003745 0.000111028 10 1 0.000078823 -0.000071190 -0.000055003 11 1 -0.000248196 0.000004710 -0.000027897 12 1 -0.000358733 0.000001523 -0.000082918 13 1 -0.000248214 -0.000004459 -0.000027862 14 1 -0.000358793 -0.000001217 -0.000082916 15 1 0.000078911 0.000071115 -0.000055009 16 1 0.000345282 0.000003424 0.000111020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003837522 RMS 0.001001565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 34 Maximum DWI gradient std dev = 0.005656509 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 3.98998 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265765 0.723457 -0.268038 2 6 0 1.265023 -0.724702 -0.267950 3 6 0 0.604679 -1.497672 0.600525 4 6 0 -1.780808 -0.663420 -0.348072 5 6 0 -1.780291 0.665039 -0.347873 6 6 0 0.606179 1.497209 0.600316 7 1 0 1.847794 1.185731 -1.085437 8 1 0 1.846546 -1.187672 -1.085314 9 1 0 0.612697 -2.592705 0.525102 10 1 0 0.028206 -1.095871 1.444166 11 1 0 -1.400362 -1.256095 -1.190715 12 1 0 -2.165392 -1.257324 0.491815 13 1 0 -1.399384 1.257673 -1.190336 14 1 0 -2.164412 1.258986 0.492195 15 1 0 0.029260 1.096105 1.443983 16 1 0 0.615323 2.592225 0.524756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448159 0.000000 3 C 2.474844 1.337081 0.000000 4 C 3.348349 3.047501 2.699326 0.000000 5 C 3.047662 3.348389 3.356316 1.328460 0.000000 6 C 1.337081 2.474843 2.994882 3.356407 2.699409 7 H 1.104806 2.158162 3.404182 4.138819 3.738733 8 H 2.158162 1.104806 2.116693 3.738458 4.138878 9 H 3.471671 2.131641 1.097657 3.195848 4.135381 10 H 2.788037 2.144486 1.097950 2.582956 3.095621 11 H 3.446476 2.870218 2.699461 1.098203 2.132015 12 H 4.034068 3.553684 2.782602 1.098197 2.132805 13 H 2.870373 3.446690 3.849075 2.132016 1.098203 14 H 3.553992 4.034087 3.908805 2.132803 1.098196 15 H 2.144487 2.788039 2.787509 3.095762 2.582836 16 H 2.131641 3.471671 4.090612 4.135517 3.196012 6 7 8 9 10 6 C 0.000000 7 H 2.116693 0.000000 8 H 3.404181 2.373403 0.000000 9 H 4.090612 4.289042 2.467781 0.000000 10 H 2.787508 3.862059 3.116578 1.851168 0.000000 11 H 3.848985 4.064986 3.249339 2.963606 3.001512 12 H 3.909070 4.955996 4.311361 3.082553 2.396854 13 H 2.699277 3.249668 4.065318 4.670826 3.810221 14 H 2.782914 4.311854 4.956052 4.748573 3.355469 15 H 1.097950 3.116579 3.862060 3.846046 2.191977 16 H 1.097658 2.467779 4.289040 5.184931 3.846046 11 12 13 14 15 11 H 0.000000 12 H 1.848291 0.000000 13 H 2.513769 3.121155 0.000000 14 H 3.121153 2.516310 1.848291 0.000000 15 H 3.810289 3.355853 3.001128 2.396795 0.000000 16 H 4.670695 4.748945 2.963379 3.083100 1.851167 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0603493 3.0062244 2.0379613 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7183909077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000058 0.000000 0.000004 Rot= 1.000000 0.000000 0.000064 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(RAM1) = 0.821124370182E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.32D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.84D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001524355 0.000002498 0.000301759 2 6 0.001524402 -0.000003925 0.000301847 3 6 0.001902909 -0.000292078 0.000346106 4 6 -0.003388741 0.000005830 -0.000638787 5 6 -0.003389007 -0.000002688 -0.000638638 6 6 0.001903263 0.000290339 0.000346010 7 1 0.000177939 -0.000013415 0.000058120 8 1 0.000177968 0.000013244 0.000058138 9 1 0.000266140 -0.000000852 0.000078288 10 1 0.000064520 -0.000050564 -0.000058292 11 1 -0.000222444 0.000004484 -0.000017225 12 1 -0.000324747 0.000001842 -0.000070058 13 1 -0.000222477 -0.000004255 -0.000017196 14 1 -0.000324803 -0.000001570 -0.000070050 15 1 0.000064579 0.000050507 -0.000058308 16 1 0.000266145 0.000000604 0.000078284 ------------------------------------------------------------------- Cartesian Forces: Max 0.003389007 RMS 0.000875977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005186228 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 4.23931 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275111 0.723551 -0.266099 2 6 0 1.274368 -0.724805 -0.266010 3 6 0 0.615472 -1.499045 0.602073 4 6 0 -1.800647 -0.663279 -0.351521 5 6 0 -1.800132 0.664916 -0.351321 6 6 0 0.616975 1.498573 0.601863 7 1 0 1.861017 1.185047 -1.081266 8 1 0 1.859770 -1.187001 -1.081143 9 1 0 0.630126 -2.594219 0.529638 10 1 0 0.031102 -1.098107 1.440643 11 1 0 -1.415220 -1.256113 -1.191785 12 1 0 -2.187661 -1.257184 0.487238 13 1 0 -1.414244 1.257707 -1.191404 14 1 0 -2.186686 1.258865 0.487619 15 1 0 0.032159 1.098339 1.440459 16 1 0 0.632753 2.593722 0.529292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448356 0.000000 3 C 2.475638 1.336848 0.000000 4 C 3.375038 3.076820 2.728641 0.000000 5 C 3.076982 3.375079 3.380360 1.328195 0.000000 6 C 1.336847 2.475637 2.997619 3.380450 2.728727 7 H 1.104881 2.157854 3.404315 4.166128 3.769266 8 H 2.157854 1.104881 2.116333 3.768991 4.166188 9 H 3.472291 2.131388 1.097664 3.227016 4.159832 10 H 2.789080 2.144232 1.097925 2.599276 3.110113 11 H 3.466099 2.893654 2.720415 1.098204 2.131875 12 H 4.059756 3.582801 2.815891 1.098190 2.132563 13 H 2.893811 3.466316 3.864711 2.131876 1.098204 14 H 3.583111 4.059778 3.933352 2.132562 1.098189 15 H 2.144233 2.789081 2.790977 3.110252 2.599158 16 H 2.131387 3.472290 4.093451 4.159967 3.227182 6 7 8 9 10 6 C 0.000000 7 H 2.116333 0.000000 8 H 3.404315 2.372048 0.000000 9 H 4.093451 4.288701 2.467165 0.000000 10 H 2.790976 3.862824 3.116301 1.851245 0.000000 11 H 3.864620 4.087200 3.277587 2.989526 3.007739 12 H 3.933614 4.981615 4.341250 3.119196 2.420165 13 H 2.720234 3.277917 4.087533 4.688152 3.816616 14 H 2.816207 4.341745 4.981675 4.773097 3.373745 15 H 1.097925 3.116302 3.862825 3.849954 2.196447 16 H 1.097664 2.467164 4.288699 5.187942 3.849955 11 12 13 14 15 11 H 0.000000 12 H 1.848185 0.000000 13 H 2.513821 3.121008 0.000000 14 H 3.121006 2.516049 1.848185 0.000000 15 H 3.816682 3.374125 3.007355 2.420113 0.000000 16 H 4.688021 4.773467 2.989303 3.119746 1.851245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0577287 2.9525055 2.0118602 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4277668716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000145 0.000000 -0.000012 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.816681828464E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.29D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=9.73D-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 0.001514683 -0.000001269 0.000303692 2 6 0.001514661 -0.000000150 0.000303729 3 6 0.001568485 -0.000191855 0.000200355 4 6 -0.003024386 0.000001720 -0.000490458 5 6 -0.003024656 0.000001075 -0.000490305 6 6 0.001568736 0.000190435 0.000200260 7 1 0.000178053 -0.000010273 0.000064290 8 1 0.000178060 0.000010101 0.000064293 9 1 0.000208599 0.000000345 0.000054385 10 1 0.000050382 -0.000036582 -0.000064302 11 1 -0.000199559 0.000004356 -0.000007775 12 1 -0.000296221 0.000002161 -0.000060241 13 1 -0.000199597 -0.000004148 -0.000007750 14 1 -0.000296271 -0.000001917 -0.000060230 15 1 0.000050420 0.000036541 -0.000064327 16 1 0.000208610 -0.000000541 0.000054384 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024656 RMS 0.000778182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 34 Maximum DWI gradient std dev = 0.004920195 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.48865 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285417 0.723626 -0.263918 2 6 0 1.284674 -0.724889 -0.263829 3 6 0 0.625493 -1.500057 0.602914 4 6 0 -1.820527 -0.663154 -0.354474 5 6 0 -1.820013 0.664809 -0.354273 6 6 0 0.626997 1.499576 0.602703 7 1 0 1.875857 1.184524 -1.076227 8 1 0 1.874611 -1.186493 -1.076104 9 1 0 0.645577 -2.595318 0.533062 10 1 0 0.033264 -1.099762 1.436244 11 1 0 -1.430105 -1.256128 -1.192336 12 1 0 -2.210555 -1.257038 0.482899 13 1 0 -1.429132 1.257737 -1.191952 14 1 0 -2.209584 1.258739 0.483282 15 1 0 0.034322 1.099992 1.436058 16 1 0 0.648207 2.594807 0.532716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448515 0.000000 3 C 2.476219 1.336655 0.000000 4 C 3.402682 3.107137 2.756812 0.000000 5 C 3.107301 3.402723 3.403432 1.327963 0.000000 6 C 1.336655 2.476219 2.999633 3.403521 2.756899 7 H 1.104941 2.157625 3.404394 4.195008 3.801418 8 H 2.157625 1.104941 2.116062 3.801141 4.195069 9 H 3.472746 2.131194 1.097670 3.256171 4.182694 10 H 2.789835 2.144016 1.097912 2.614161 3.123187 11 H 3.486466 2.917939 2.740056 1.098207 2.131754 12 H 4.086880 3.613505 2.848970 1.098187 2.132341 13 H 2.918098 3.486684 3.879234 2.131756 1.098207 14 H 3.613819 4.086906 3.957642 2.132339 1.098187 15 H 2.144017 2.789836 2.793540 3.123324 2.614044 16 H 2.131193 3.472745 4.095529 4.182829 3.256340 6 7 8 9 10 6 C 0.000000 7 H 2.116061 0.000000 8 H 3.404393 2.371017 0.000000 9 H 4.095528 4.288427 2.466725 0.000000 10 H 2.793540 3.863369 3.116083 1.851312 0.000000 11 H 3.879141 4.110918 3.307492 3.013119 3.012529 12 H 3.957900 5.009079 4.373105 3.154521 2.443017 13 H 2.739879 3.307825 4.111252 4.703842 3.821495 14 H 2.849291 4.373604 5.009140 4.796684 3.391317 15 H 1.097912 3.116083 3.863370 3.852837 2.199754 16 H 1.097671 2.466724 4.288426 5.190126 3.852838 11 12 13 14 15 11 H 0.000000 12 H 1.848111 0.000000 13 H 2.513865 3.120873 0.000000 14 H 3.120871 2.515777 1.848111 0.000000 15 H 3.821557 3.391692 3.012145 2.442969 0.000000 16 H 4.703710 4.797053 3.012901 3.155074 1.851311 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0572413 2.8999809 1.9860873 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1447333742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000216 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000096 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(RAM1) = 0.812705352764E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.26D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.61D-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 0.001488524 -0.000001580 0.000306013 2 6 0.001488456 0.000000185 0.000306014 3 6 0.001309583 -0.000126263 0.000085532 4 6 -0.002727683 -0.000001373 -0.000374688 5 6 -0.002727936 0.000003889 -0.000374530 6 6 0.001309759 0.000125086 0.000085439 7 1 0.000176741 -0.000008608 0.000070444 8 1 0.000176736 0.000008437 0.000070434 9 1 0.000167078 0.000000874 0.000036811 10 1 0.000037810 -0.000027816 -0.000071675 11 1 -0.000179299 0.000004392 0.000000637 12 1 -0.000272657 0.000002546 -0.000053105 13 1 -0.000179338 -0.000004202 0.000000660 14 1 -0.000272701 -0.000002325 -0.000053092 15 1 0.000037835 0.000027788 -0.000071707 16 1 0.000167092 -0.000001031 0.000036812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727936 RMS 0.000701520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005072043 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.73801 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296522 0.723685 -0.261507 2 6 0 1.295779 -0.724959 -0.261418 3 6 0 0.634779 -1.500812 0.603076 4 6 0 -1.840353 -0.663043 -0.356951 5 6 0 -1.839842 0.664717 -0.356748 6 6 0 0.636284 1.500322 0.602864 7 1 0 1.892179 1.184118 -1.070331 8 1 0 1.890931 -1.186102 -1.070209 9 1 0 0.659381 -2.596128 0.535490 10 1 0 0.034565 -1.101002 1.430905 11 1 0 -1.444812 -1.256140 -1.192329 12 1 0 -2.233983 -1.256893 0.478762 13 1 0 -1.443842 1.257765 -1.191943 14 1 0 -2.233016 1.258613 0.479146 15 1 0 0.035623 1.101232 1.430716 16 1 0 0.662013 2.595605 0.535144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448644 0.000000 3 C 2.476650 1.336495 0.000000 4 C 3.431051 3.138198 2.783844 0.000000 5 C 3.138364 3.431094 3.425569 1.327761 0.000000 6 C 1.336494 2.476649 3.001134 3.425657 2.783934 7 H 1.104989 2.157454 3.404437 4.225247 3.834965 8 H 2.157454 1.104989 2.115855 3.834685 4.225307 9 H 3.473084 2.131042 1.097676 3.283586 4.204202 10 H 2.790391 2.143835 1.097910 2.627462 3.134784 11 H 3.507285 2.942717 2.758268 1.098214 2.131651 12 H 4.115235 3.645551 2.881796 1.098188 2.132138 13 H 2.942881 3.507505 3.892622 2.131652 1.098214 14 H 3.645869 4.115263 3.981712 2.132136 1.098188 15 H 2.143835 2.790392 2.795462 3.134917 2.627345 16 H 2.131042 3.473084 4.097070 4.204338 3.283759 6 7 8 9 10 6 C 0.000000 7 H 2.115854 0.000000 8 H 3.404436 2.370220 0.000000 9 H 4.097070 4.288206 2.466406 0.000000 10 H 2.795462 3.863766 3.115912 1.851369 0.000000 11 H 3.892526 4.135849 3.338712 3.034560 3.015623 12 H 3.981968 5.038198 4.406726 3.188781 2.465196 13 H 2.758095 3.339049 4.136184 4.718057 3.824762 14 H 2.882120 4.407229 5.038261 4.819561 3.408160 15 H 1.097910 3.115912 3.863767 3.854994 2.202234 16 H 1.097676 2.466405 4.288205 5.191734 3.854995 11 12 13 14 15 11 H 0.000000 12 H 1.848063 0.000000 13 H 2.513905 3.120751 0.000000 14 H 3.120749 2.515506 1.848063 0.000000 15 H 3.824821 3.408531 3.015238 2.465153 0.000000 16 H 4.717924 4.819929 3.034348 3.189338 1.851369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0585475 2.8489123 1.9607137 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8697903604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000272 0.000000 -0.000037 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.809092816080E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.81D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.45D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.23D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.54D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.50D-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 0.001451669 0.000000464 0.000308780 2 6 0.001451572 -0.000001822 0.000308755 3 6 0.001108975 -0.000083762 -0.000005159 4 6 -0.002484146 -0.000003877 -0.000284346 5 6 -0.002484373 0.000006165 -0.000284186 6 6 0.001109097 0.000082769 -0.000005255 7 1 0.000173951 -0.000007991 0.000076387 8 1 0.000173939 0.000007823 0.000076368 9 1 0.000136897 0.000001129 0.000023700 10 1 0.000027470 -0.000022685 -0.000079371 11 1 -0.000161359 0.000004627 0.000008267 12 1 -0.000253327 0.000003045 -0.000048268 13 1 -0.000161397 -0.000004454 0.000008290 14 1 -0.000253365 -0.000002840 -0.000048253 15 1 0.000027487 0.000022668 -0.000079410 16 1 0.000136911 -0.000001259 0.000023702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484373 RMS 0.000640557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005721612 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.98739 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308274 0.723732 -0.258884 2 6 0 1.307530 -0.725017 -0.258795 3 6 0 0.643391 -1.501395 0.602607 4 6 0 -1.860062 -0.662945 -0.358985 5 6 0 -1.859553 0.664637 -0.358781 6 6 0 0.644897 1.500898 0.602394 7 1 0 1.909807 1.183791 -1.063617 8 1 0 1.908557 -1.185792 -1.063497 9 1 0 0.671831 -2.596746 0.537031 10 1 0 0.034968 -1.101972 1.424616 11 1 0 -1.459163 -1.256150 -1.191739 12 1 0 -2.257897 -1.256752 0.474771 13 1 0 -1.458195 1.257791 -1.191351 14 1 0 -2.256934 1.258492 0.475157 15 1 0 0.036025 1.102201 1.424424 16 1 0 0.674466 2.596211 0.536685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448750 0.000000 3 C 2.476980 1.336359 0.000000 4 C 3.459950 3.169784 2.809792 0.000000 5 C 3.169953 3.459993 3.446837 1.327583 0.000000 6 C 1.336359 2.476979 3.002293 3.446924 2.809885 7 H 1.105030 2.157319 3.404458 4.256625 3.869675 8 H 2.157319 1.105030 2.115691 3.869392 4.256684 9 H 3.473344 2.130920 1.097681 3.309519 4.224572 10 H 2.790820 2.143684 1.097915 2.639151 3.144936 11 H 3.528294 2.967672 2.774987 1.098222 2.131562 12 H 4.144652 3.678740 2.914389 1.098192 2.131953 13 H 2.967839 3.528516 3.904876 2.131563 1.098222 14 H 3.679061 4.144683 4.005634 2.131952 1.098192 15 H 2.143684 2.790821 2.796961 3.145066 2.639034 16 H 2.130920 3.473344 4.098254 4.224708 3.309696 6 7 8 9 10 6 C 0.000000 7 H 2.115691 0.000000 8 H 3.404458 2.369583 0.000000 9 H 4.098254 4.288020 2.466165 0.000000 10 H 2.796961 3.864070 3.115777 1.851419 0.000000 11 H 3.904778 4.161692 3.370895 3.054011 3.016871 12 H 4.005887 5.068791 4.441918 3.222230 2.486643 13 H 2.774818 3.371236 4.162026 4.730938 3.826395 14 H 2.914716 4.442425 5.068855 4.841937 3.424336 15 H 1.097915 3.115777 3.864070 3.856673 2.204173 16 H 1.097681 2.466164 4.288019 5.192958 3.856674 11 12 13 14 15 11 H 0.000000 12 H 1.848035 0.000000 13 H 2.513941 3.120643 0.000000 14 H 3.120641 2.515244 1.848035 0.000000 15 H 3.826450 3.424702 3.016485 2.486603 0.000000 16 H 4.730804 4.842304 3.053804 3.222791 1.851419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0613468 2.7994469 1.9357866 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6030711534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000315 0.000000 -0.000047 Rot= 1.000000 0.000000 0.000129 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(RAM1) = 0.805769650752E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.44D-04 Max=2.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.44D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.21D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.71D-09 Max=9.40D-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 0.001408629 0.000003945 0.000311575 2 6 0.001408517 -0.000005259 0.000311535 3 6 0.000952226 -0.000055645 -0.000077152 4 6 -0.002281735 -0.000006105 -0.000213395 5 6 -0.002281931 0.000008207 -0.000213233 6 6 0.000952305 0.000054792 -0.000077248 7 1 0.000169883 -0.000008040 0.000081959 8 1 0.000169869 0.000007875 0.000081931 9 1 0.000114551 0.000001274 0.000013772 10 1 0.000019446 -0.000019861 -0.000086765 11 1 -0.000145406 0.000005081 0.000015400 12 1 -0.000237452 0.000003697 -0.000045391 13 1 -0.000145441 -0.000004924 0.000015422 14 1 -0.000237485 -0.000003505 -0.000045375 15 1 0.000019459 0.000019851 -0.000086809 16 1 0.000114565 -0.000001383 0.000013775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281931 RMS 0.000591130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006727426 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 5.23678 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320543 0.723770 -0.256063 2 6 0 1.319798 -0.725067 -0.255975 3 6 0 0.651394 -1.501868 0.601558 4 6 0 -1.879611 -0.662858 -0.360614 5 6 0 -1.879103 0.664568 -0.360409 6 6 0 0.652901 1.501364 0.601344 7 1 0 1.928560 1.183515 -1.056139 8 1 0 1.927307 -1.185535 -1.056020 9 1 0 0.683169 -2.597239 0.537789 10 1 0 0.034499 -1.102771 1.417402 11 1 0 -1.473005 -1.256157 -1.190544 12 1 0 -2.282284 -1.256619 0.470857 13 1 0 -1.472040 1.257814 -1.190153 14 1 0 -2.281324 1.258378 0.471245 15 1 0 0.035554 1.103002 1.417207 16 1 0 0.685806 2.596693 0.537443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448837 0.000000 3 C 2.477244 1.336243 0.000000 4 C 3.489220 3.201724 2.834731 0.000000 5 C 3.201894 3.489263 3.467310 1.327427 0.000000 6 C 1.336243 2.477244 3.003232 3.467396 2.834826 7 H 1.105066 2.157206 3.404466 4.288941 3.905335 8 H 2.157206 1.105066 2.115558 3.905049 4.288999 9 H 3.473550 2.130818 1.097685 3.334186 4.243982 10 H 2.791174 2.143559 1.097925 2.649279 3.153724 11 H 3.549264 2.992528 2.790175 1.098233 2.131485 12 H 4.175011 3.712927 2.946811 1.098199 2.131787 13 H 2.992699 3.549488 3.915998 2.131486 1.098233 14 H 3.713251 4.175043 4.029489 2.131786 1.098199 15 H 2.143559 2.791174 2.798194 3.153850 2.649161 16 H 2.130818 3.473550 4.099207 4.244119 3.334367 6 7 8 9 10 6 C 0.000000 7 H 2.115557 0.000000 8 H 3.404466 2.369050 0.000000 9 H 4.099207 4.287856 2.465972 0.000000 10 H 2.798194 3.864321 3.115668 1.851466 0.000000 11 H 3.915898 4.188163 3.403704 3.071599 3.016203 12 H 4.029740 5.100703 4.478511 3.255096 2.507409 13 H 2.790010 3.404051 4.188496 4.742588 3.826404 14 H 2.947142 4.479022 5.100767 4.863993 3.439953 15 H 1.097926 3.115669 3.864322 3.858052 2.205774 16 H 1.097686 2.465971 4.287855 5.193933 3.858052 11 12 13 14 15 11 H 0.000000 12 H 1.848022 0.000000 13 H 2.513971 3.120548 0.000000 14 H 3.120547 2.514997 1.848023 0.000000 15 H 3.826454 3.440314 3.015814 2.507372 0.000000 16 H 4.742453 4.864361 3.071398 3.255662 1.851466 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0654029 2.7516441 1.9113359 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3445096394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000349 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000144 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(RAM1) = 0.802681714477E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=2.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.79D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.19D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.70D-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 0.001362483 0.000008201 0.000313984 2 6 0.001362365 -0.000009467 0.000313933 3 6 0.000828022 -0.000036063 -0.000134743 4 6 -0.002110860 -0.000008303 -0.000156994 5 6 -0.002111019 0.000010250 -0.000156833 6 6 0.000828065 0.000035317 -0.000134841 7 1 0.000164830 -0.000008470 0.000087062 8 1 0.000164817 0.000008310 0.000087029 9 1 0.000097589 0.000001389 0.000006155 10 1 0.000013501 -0.000018385 -0.000093559 11 1 -0.000131115 0.000005779 0.000022326 12 1 -0.000224311 0.000004546 -0.000044217 13 1 -0.000131146 -0.000005638 0.000022347 14 1 -0.000224338 -0.000004364 -0.000044200 15 1 0.000013514 0.000018381 -0.000093607 16 1 0.000097602 -0.000001483 0.000006158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111019 RMS 0.000550167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008055841 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.48619 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333223 0.723801 -0.253063 2 6 0 1.332476 -0.725109 -0.252975 3 6 0 0.658854 -1.502269 0.599979 4 6 0 -1.898972 -0.662781 -0.361874 5 6 0 -1.898465 0.664509 -0.361667 6 6 0 0.660361 1.501758 0.599765 7 1 0 1.948268 1.183274 -1.047949 8 1 0 1.947012 -1.185312 -1.047833 9 1 0 0.693581 -2.597649 0.537857 10 1 0 0.033213 -1.103465 1.409302 11 1 0 -1.486205 -1.256162 -1.188717 12 1 0 -2.307161 -1.256494 0.466947 13 1 0 -1.485242 1.257833 -1.188323 14 1 0 -2.306205 1.258273 0.467338 15 1 0 0.034267 1.103698 1.409104 16 1 0 0.696219 2.597094 0.537511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448909 0.000000 3 C 2.477466 1.336142 0.000000 4 C 3.518740 3.233883 2.858737 0.000000 5 C 3.234056 3.518783 3.487058 1.327289 0.000000 6 C 1.336142 2.477466 3.004027 3.487142 2.858834 7 H 1.105098 2.157107 3.404467 4.322022 3.941758 8 H 2.157107 1.105098 2.115443 3.941468 4.322078 9 H 3.473719 2.130730 1.097690 3.357761 4.262572 10 H 2.791484 2.143456 1.097941 2.657933 3.161241 11 H 3.569996 3.017050 2.803797 1.098247 2.131418 12 H 4.206230 3.748015 2.979152 1.098207 2.131639 13 H 3.017225 3.570220 3.925982 2.131419 1.098247 14 H 3.748342 4.206264 4.053364 2.131638 1.098207 15 H 2.143456 2.791485 2.799259 3.161364 2.657813 16 H 2.130730 3.473719 4.100009 4.262710 3.357945 6 7 8 9 10 6 C 0.000000 7 H 2.115443 0.000000 8 H 3.404467 2.368586 0.000000 9 H 4.100009 4.287704 2.465806 0.000000 10 H 2.799259 3.864544 3.115580 1.851509 0.000000 11 H 3.925879 4.215005 3.436836 3.087411 3.013577 12 H 4.053613 5.133815 4.516372 3.287579 2.527608 13 H 2.803635 3.437188 4.215337 4.753074 3.824800 14 H 2.979486 4.516886 5.133878 4.885880 3.455138 15 H 1.097941 3.115581 3.864544 3.859240 2.207164 16 H 1.097690 2.465806 4.287703 5.194744 3.859241 11 12 13 14 15 11 H 0.000000 12 H 1.848024 0.000000 13 H 2.513995 3.120466 0.000000 14 H 3.120464 2.514767 1.848024 0.000000 15 H 3.824845 3.455495 3.013186 2.527573 0.000000 16 H 4.752938 4.886247 3.087215 3.288148 1.851509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0705456 2.7055069 1.8873809 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0939644948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000375 0.000000 -0.000064 Rot= 1.000000 0.000000 0.000158 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(RAM1) = 0.799789518354E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.17D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=9.20D-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 0.001315133 0.000012807 0.000315768 2 6 0.001315016 -0.000014024 0.000315710 3 6 0.000727877 -0.000021413 -0.000181323 4 6 -0.001964102 -0.000010680 -0.000111408 5 6 -0.001964223 0.000012495 -0.000111250 6 6 0.000727889 0.000020750 -0.000181423 7 1 0.000159071 -0.000009100 0.000091669 8 1 0.000159061 0.000008946 0.000091632 9 1 0.000084354 0.000001520 0.000000237 10 1 0.000009287 -0.000017655 -0.000099673 11 1 -0.000118202 0.000006756 0.000029340 12 1 -0.000213287 0.000005644 -0.000044587 13 1 -0.000118228 -0.000006630 0.000029361 14 1 -0.000213309 -0.000005468 -0.000044569 15 1 0.000009298 0.000017654 -0.000099723 16 1 0.000084364 -0.000001602 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964223 RMS 0.000515451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009673605 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.73560 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346227 0.723825 -0.249898 2 6 0 1.345479 -0.725145 -0.249811 3 6 0 0.665825 -1.502620 0.597916 4 6 0 -1.918128 -0.662711 -0.362796 5 6 0 -1.917623 0.664457 -0.362588 6 6 0 0.667332 1.502103 0.597700 7 1 0 1.968782 1.183057 -1.039098 8 1 0 1.967523 -1.185114 -1.038986 9 1 0 0.703207 -2.598002 0.537314 10 1 0 0.031177 -1.104090 1.400356 11 1 0 -1.498638 -1.256163 -1.186219 12 1 0 -2.332569 -1.256378 0.462963 13 1 0 -1.497678 1.257848 -1.185823 14 1 0 -2.331615 1.258178 0.463356 15 1 0 0.032229 1.104324 1.400154 16 1 0 0.705847 2.597439 0.536968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448970 0.000000 3 C 2.477659 1.336053 0.000000 4 C 3.548414 3.266159 2.881879 0.000000 5 C 3.266334 3.548457 3.506136 1.327168 0.000000 6 C 1.336053 2.477659 3.004723 3.506220 2.881978 7 H 1.105127 2.157016 3.404464 4.355722 3.978788 8 H 2.157016 1.105127 2.115342 3.978495 4.355776 9 H 3.473862 2.130651 1.097694 3.380377 4.280445 10 H 2.791768 2.143372 1.097960 2.665204 3.167578 11 H 3.590307 3.041027 2.815809 1.098263 2.131360 12 H 4.238267 3.783952 3.011513 1.098216 2.131506 13 H 3.041205 3.590533 3.934801 2.131361 1.098263 14 H 3.784281 4.238302 4.077347 2.131505 1.098216 15 H 2.143372 2.791769 2.800213 3.167696 2.665082 16 H 2.130651 3.473861 4.100707 4.280584 3.380564 6 7 8 9 10 6 C 0.000000 7 H 2.115342 0.000000 8 H 3.404464 2.368172 0.000000 9 H 4.100707 4.287560 2.465658 0.000000 10 H 2.800212 3.864750 3.115508 1.851551 0.000000 11 H 3.934695 4.241986 3.470014 3.101487 3.008959 12 H 4.077594 5.168041 4.555405 3.319852 2.547389 13 H 2.815650 3.470370 4.242316 4.762424 3.821580 14 H 3.011848 4.555922 5.168103 4.907722 3.470024 15 H 1.097960 3.115508 3.864751 3.860302 2.208415 16 H 1.097694 2.465657 4.287559 5.195442 3.860302 11 12 13 14 15 11 H 0.000000 12 H 1.848037 0.000000 13 H 2.514012 3.120395 0.000000 14 H 3.120394 2.514556 1.848037 0.000000 15 H 3.821620 3.470376 3.008564 2.547355 0.000000 16 H 4.762287 4.908090 3.101295 3.320423 1.851551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766594 2.6610074 1.8639339 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8512956224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000395 0.000000 -0.000071 Rot= 1.000000 0.000000 0.000171 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(RAM1) = 0.797063889083E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.39D-04 Max=2.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.15D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=6.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.68D-09 Max=9.12D-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 0.001267676 0.000017515 0.000316874 2 6 0.001267567 -0.000018681 0.000316815 3 6 0.000645576 -0.000009629 -0.000219569 4 6 -0.001835848 -0.000013429 -0.000073822 5 6 -0.001835928 0.000015130 -0.000073668 6 6 0.000645558 0.000009031 -0.000219668 7 1 0.000152826 -0.000009821 0.000095808 8 1 0.000152821 0.000009673 0.000095768 9 1 0.000073741 0.000001682 -0.000004427 10 1 0.000006455 -0.000017325 -0.000105139 11 1 -0.000106443 0.000008069 0.000036746 12 1 -0.000203868 0.000007056 -0.000046444 13 1 -0.000106464 -0.000007957 0.000036766 14 1 -0.000203885 -0.000006884 -0.000046426 15 1 0.000006468 0.000017325 -0.000105190 16 1 0.000073747 -0.000001754 -0.000004424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835928 RMS 0.000485403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011574773 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.98502 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359487 0.723844 -0.246584 2 6 0 1.358739 -0.725177 -0.246497 3 6 0 0.672353 -1.502935 0.595403 4 6 0 -1.937066 -0.662649 -0.363405 5 6 0 -1.936561 0.664412 -0.363196 6 6 0 0.673860 1.502411 0.595187 7 1 0 1.989976 1.182858 -1.029627 8 1 0 1.988713 -1.184936 -1.029517 9 1 0 0.712152 -2.598314 0.536225 10 1 0 0.028455 -1.104663 1.390600 11 1 0 -1.510182 -1.256161 -1.183001 12 1 0 -2.358564 -1.256271 0.458821 13 1 0 -1.509223 1.257859 -1.182601 14 1 0 -2.357611 1.258094 0.459217 15 1 0 0.029505 1.104900 1.390394 16 1 0 0.714794 2.597742 0.535879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449021 0.000000 3 C 2.477830 1.335975 0.000000 4 C 3.578166 3.298470 2.904215 0.000000 5 C 3.298646 3.578209 3.524591 1.327061 0.000000 6 C 1.335975 2.477830 3.005347 3.524673 2.904314 7 H 1.105155 2.156931 3.404458 4.389920 4.016293 8 H 2.156931 1.105155 2.115252 4.015997 4.389971 9 H 3.473984 2.130580 1.097698 3.402130 4.297676 10 H 2.792035 2.143304 1.097982 2.671177 3.172809 11 H 3.610028 3.064260 2.826142 1.098282 2.131309 12 H 4.271107 3.820717 3.044003 1.098228 2.131390 13 H 3.064441 3.610254 3.942405 2.131310 1.098282 14 H 3.821047 4.271142 4.101525 2.131389 1.098228 15 H 2.143305 2.792035 2.801084 3.172923 2.671053 16 H 2.130579 3.473984 4.101328 4.297816 3.402320 6 7 8 9 10 6 C 0.000000 7 H 2.115252 0.000000 8 H 3.404458 2.367795 0.000000 9 H 4.101328 4.287422 2.465521 0.000000 10 H 2.801083 3.864947 3.115449 1.851592 0.000000 11 H 3.942298 4.268892 3.502984 3.113821 3.002295 12 H 4.101771 5.203328 4.595547 3.352069 2.566916 13 H 2.825985 3.503344 4.269220 4.770633 3.816718 14 H 3.044339 4.596067 5.203389 4.929631 3.484739 15 H 1.097982 3.115450 3.864948 3.861270 2.209564 16 H 1.097698 2.465521 4.287422 5.196056 3.861271 11 12 13 14 15 11 H 0.000000 12 H 1.848061 0.000000 13 H 2.514021 3.120337 0.000000 14 H 3.120335 2.514365 1.848061 0.000000 15 H 3.816754 3.485087 3.001897 2.566882 0.000000 16 H 4.770496 4.929998 3.113633 3.352642 1.851592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836709 2.6181057 1.8410033 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6164083716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000410 0.000000 -0.000077 Rot= 1.000000 0.000000 0.000184 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(RAM1) = 0.794482823364E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.37D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.14D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-09 Max=9.03D-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 0.001220705 0.000022200 0.000317369 2 6 0.001220606 -0.000023319 0.000317309 3 6 0.000576632 0.000000425 -0.000251557 4 6 -0.001721903 -0.000016759 -0.000042140 5 6 -0.001721943 0.000018360 -0.000041992 6 6 0.000576587 -0.000000971 -0.000251657 7 1 0.000146257 -0.000010579 0.000099536 8 1 0.000146257 0.000010439 0.000099495 9 1 0.000065008 0.000001876 -0.000008169 10 1 0.000004710 -0.000017211 -0.000110043 11 1 -0.000095687 0.000009800 0.000044868 12 1 -0.000195626 0.000008873 -0.000049832 13 1 -0.000095703 -0.000009703 0.000044887 14 1 -0.000195639 -0.000008702 -0.000049814 15 1 0.000004725 0.000017210 -0.000110094 16 1 0.000065011 -0.000001940 -0.000008166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721943 RMS 0.000458909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013794164 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.23445 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372948 0.723860 -0.243130 2 6 0 1.372199 -0.725205 -0.243044 3 6 0 0.678475 -1.503220 0.592468 4 6 0 -1.955772 -0.662593 -0.363719 5 6 0 -1.955268 0.664373 -0.363507 6 6 0 0.679982 1.502691 0.592251 7 1 0 2.011741 1.182675 -1.019567 8 1 0 2.010476 -1.184773 -1.019461 9 1 0 0.720495 -2.598592 0.534640 10 1 0 0.025106 -1.105195 1.380062 11 1 0 -1.520704 -1.256156 -1.178993 12 1 0 -2.385220 -1.256175 0.454431 13 1 0 -1.519746 1.257866 -1.178590 14 1 0 -2.384268 1.258020 0.454830 15 1 0 0.026153 1.105435 1.379852 16 1 0 0.723138 2.598012 0.534295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449065 0.000000 3 C 2.477983 1.335905 0.000000 4 C 3.607932 3.330747 2.925783 0.000000 5 C 3.330923 3.607974 3.542450 1.326966 0.000000 6 C 1.335905 2.477983 3.005911 3.542531 2.925883 7 H 1.105180 2.156851 3.404451 4.424513 4.054160 8 H 2.156852 1.105180 2.115171 4.053861 4.424561 9 H 3.474091 2.130514 1.097702 3.423090 4.314315 10 H 2.792288 2.143251 1.098006 2.675919 3.176993 11 H 3.628984 3.086551 2.834696 1.098305 2.131266 12 H 4.304759 3.858315 3.076737 1.098241 2.131287 13 H 3.086734 3.629210 3.948723 2.131266 1.098305 14 H 3.858646 4.304794 4.125988 2.131287 1.098241 15 H 2.143251 2.792288 2.801888 3.177103 2.675792 16 H 2.130514 3.474090 4.101887 4.314455 3.423283 6 7 8 9 10 6 C 0.000000 7 H 2.115171 0.000000 8 H 3.404451 2.367448 0.000000 9 H 4.101887 4.287290 2.465393 0.000000 10 H 2.801888 3.865137 3.115403 1.851631 0.000000 11 H 3.948614 4.295519 3.535502 3.124363 2.993506 12 H 4.126232 5.239649 4.636765 3.384373 2.586360 13 H 2.834540 3.535865 4.295843 4.777667 3.810160 14 H 3.077072 4.637286 5.239708 4.951704 3.499417 15 H 1.098007 3.115403 3.865138 3.862164 2.210630 16 H 1.097702 2.465393 4.287290 5.196604 3.862164 11 12 13 14 15 11 H 0.000000 12 H 1.848096 0.000000 13 H 2.514022 3.120289 0.000000 14 H 3.120288 2.514195 1.848096 0.000000 15 H 3.810192 3.499760 2.993103 2.586325 0.000000 16 H 4.777529 4.952072 3.124179 3.384946 1.851632 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0915373 2.5767616 1.8185963 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3892794434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000422 0.000000 -0.000082 Rot= 1.000000 0.000000 0.000196 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(RAM1) = 0.792029238349E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.12D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.96D-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 0.001174534 0.000026817 0.000317375 2 6 0.001174450 -0.000027887 0.000317316 3 6 0.000517819 0.000009363 -0.000278898 4 6 -0.001619172 -0.000020907 -0.000014813 5 6 -0.001619167 0.000022419 -0.000014671 6 6 0.000517749 -0.000009867 -0.000278996 7 1 0.000139473 -0.000011349 0.000102921 8 1 0.000139479 0.000011217 0.000102880 9 1 0.000057658 0.000002094 -0.000011237 10 1 0.000003819 -0.000017220 -0.000114482 11 1 -0.000085867 0.000012063 0.000054065 12 1 -0.000188187 0.000011209 -0.000054898 13 1 -0.000085881 -0.000011979 0.000054083 14 1 -0.000188197 -0.000011039 -0.000054880 15 1 0.000003835 0.000017217 -0.000114531 16 1 0.000057656 -0.000002152 -0.000011235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619172 RMS 0.000435188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016414384 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 6.48387 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386561 0.723872 -0.239547 2 6 0 1.385811 -0.725230 -0.239462 3 6 0 0.684216 -1.503479 0.589131 4 6 0 -1.974231 -0.662542 -0.363748 5 6 0 -1.973727 0.664340 -0.363535 6 6 0 0.685723 1.502944 0.588912 7 1 0 2.033987 1.182505 -1.008943 8 1 0 2.032719 -1.184624 -1.008840 9 1 0 0.728291 -2.598842 0.532598 10 1 0 0.021178 -1.105689 1.368760 11 1 0 -1.530064 -1.256147 -1.174106 12 1 0 -2.412621 -1.256088 0.449692 13 1 0 -1.529105 1.257867 -1.173701 14 1 0 -2.411669 1.257957 0.450094 15 1 0 0.022223 1.105932 1.368546 16 1 0 0.730934 2.598254 0.532252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449102 0.000000 3 C 2.478122 1.335842 0.000000 4 C 3.637650 3.362925 2.946608 0.000000 5 C 3.363102 3.637691 3.559729 1.326882 0.000000 6 C 1.335842 2.478122 3.006424 3.559810 2.946708 7 H 1.105204 2.156777 3.404443 4.459405 4.092288 8 H 2.156777 1.105204 2.115098 4.091988 4.459450 9 H 3.474184 2.130453 1.097706 3.443301 4.330394 10 H 2.792529 2.143211 1.098034 2.679481 3.180172 11 H 3.646995 3.107694 2.841340 1.098331 2.131228 12 H 4.339249 3.896772 3.109831 1.098256 2.131199 13 H 3.107878 3.647221 3.953657 2.131228 1.098331 14 H 3.897102 4.339283 4.150827 2.131198 1.098256 15 H 2.143211 2.792529 2.802633 3.180279 2.679352 16 H 2.130453 3.474184 4.102393 4.330534 3.443494 6 7 8 9 10 6 C 0.000000 7 H 2.115098 0.000000 8 H 3.404443 2.367129 0.000000 9 H 4.102393 4.287164 2.465274 0.000000 10 H 2.802632 3.865321 3.115367 1.851670 0.000000 11 H 3.953546 4.321662 3.567331 3.133023 2.982475 12 H 4.151069 5.276996 4.679046 3.416898 2.605894 13 H 2.841185 3.567696 4.321983 4.783461 3.801826 14 H 3.110165 4.679567 5.277052 4.974038 3.514188 15 H 1.098034 3.115368 3.865321 3.862990 2.211621 16 H 1.097706 2.465274 4.287164 5.197096 3.862990 11 12 13 14 15 11 H 0.000000 12 H 1.848142 0.000000 13 H 2.514014 3.120253 0.000000 14 H 3.120252 2.514045 1.848142 0.000000 15 H 3.801854 3.514527 2.982067 2.605858 0.000000 16 H 4.783322 4.974406 3.132841 3.417470 1.851670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1002380 2.5369413 1.7967205 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1699719090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000431 0.000000 -0.000085 Rot= 1.000000 0.000000 0.000208 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(RAM1) = 0.789689365360E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.88D-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 0.001129324 0.000031348 0.000317018 2 6 0.001129258 -0.000032371 0.000316962 3 6 0.000466834 0.000017525 -0.000302802 4 6 -0.001525393 -0.000026166 0.000009293 5 6 -0.001525349 0.000027599 0.000009425 6 6 0.000466739 -0.000017993 -0.000302898 7 1 0.000132552 -0.000012121 0.000106025 8 1 0.000132563 0.000011997 0.000105986 9 1 0.000051346 0.000002329 -0.000013815 10 1 0.000003603 -0.000017303 -0.000118536 11 1 -0.000077019 0.000015010 0.000064744 12 1 -0.000181192 0.000014218 -0.000061891 13 1 -0.000077029 -0.000014942 0.000064762 14 1 -0.000181198 -0.000014046 -0.000061873 15 1 0.000003620 0.000017298 -0.000118583 16 1 0.000051340 -0.000002381 -0.000013813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525393 RMS 0.000413705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 39 Maximum DWI gradient std dev = 0.019573493 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 6.73330 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400283 0.723882 -0.235844 2 6 0 1.399533 -0.725252 -0.235759 3 6 0 0.689597 -1.503715 0.585405 4 6 0 -1.992425 -0.662496 -0.363499 5 6 0 -1.991920 0.664311 -0.363285 6 6 0 0.691102 1.503175 0.585185 7 1 0 2.056630 1.182348 -0.997777 8 1 0 2.055360 -1.184487 -0.997677 9 1 0 0.735581 -2.599067 0.530123 10 1 0 0.016714 -1.106147 1.356711 11 1 0 -1.538105 -1.256134 -1.168230 12 1 0 -2.440865 -1.256011 0.444491 13 1 0 -1.537146 1.257863 -1.167822 14 1 0 -2.439912 1.257905 0.444895 15 1 0 0.017757 1.106395 1.356493 16 1 0 0.738224 2.598472 0.529777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449135 0.000000 3 C 2.478248 1.335786 0.000000 4 C 3.667261 3.394942 2.966699 0.000000 5 C 3.395118 3.667302 3.576434 1.326808 0.000000 6 C 1.335785 2.478248 3.006891 3.576514 2.966799 7 H 1.105226 2.156708 3.404435 4.494508 4.130581 8 H 2.156708 1.105226 2.115033 4.130281 4.494551 9 H 3.474266 2.130396 1.097709 3.462785 4.345926 10 H 2.792759 2.143182 1.098064 2.681900 3.182377 11 H 3.663868 3.127468 2.845907 1.098363 2.131195 12 H 4.374614 3.936128 3.143407 1.098274 2.131124 13 H 3.127652 3.664092 3.957083 2.131196 1.098364 14 H 3.936455 4.374647 4.176136 2.131124 1.098274 15 H 2.143182 2.792759 2.803323 3.182481 2.681768 16 H 2.130396 3.474266 4.102853 4.346067 3.462979 6 7 8 9 10 6 C 0.000000 7 H 2.115033 0.000000 8 H 3.404435 2.366835 0.000000 9 H 4.102852 4.287044 2.465163 0.000000 10 H 2.803323 3.865499 3.115342 1.851708 0.000000 11 H 3.956970 4.347111 3.598224 3.139669 2.969055 12 H 4.176377 5.315373 4.722394 3.449774 2.625700 13 H 2.845752 3.598590 4.347428 4.787924 3.791609 14 H 3.143738 4.722913 5.315427 4.996724 3.529188 15 H 1.098064 3.115343 3.865499 3.863755 2.212542 16 H 1.097709 2.465162 4.287044 5.197539 3.863755 11 12 13 14 15 11 H 0.000000 12 H 1.848200 0.000000 13 H 2.513997 3.120228 0.000000 14 H 3.120227 2.513916 1.848200 0.000000 15 H 3.791633 3.529523 2.968642 2.625663 0.000000 16 H 4.787785 4.997091 3.139488 3.450344 1.851709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097682 2.4986205 1.7753858 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9586418938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000438 0.000000 -0.000089 Rot= 1.000000 0.000000 0.000221 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(RAM1) = 0.787451598459E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.64D-09 Max=8.81D-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 0.001085168 0.000035792 0.000316401 2 6 0.001085119 -0.000036769 0.000316350 3 6 0.000422049 0.000025099 -0.000324164 4 6 -0.001438950 -0.000032891 0.000030991 5 6 -0.001438862 0.000034249 0.000031113 6 6 0.000421932 -0.000025537 -0.000324255 7 1 0.000125548 -0.000012888 0.000108889 8 1 0.000125566 0.000012773 0.000108852 9 1 0.000045836 0.000002572 -0.000016036 10 1 0.000003927 -0.000017433 -0.000122257 11 1 -0.000069284 0.000018837 0.000077370 12 1 -0.000174262 0.000018095 -0.000071161 13 1 -0.000069292 -0.000018785 0.000077387 14 1 -0.000174267 -0.000017919 -0.000071143 15 1 0.000003946 0.000017423 -0.000122300 16 1 0.000045826 -0.000002619 -0.000016036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438950 RMS 0.000394104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023472810 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 6.98273 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414071 0.723890 -0.232028 2 6 0 1.413321 -0.725273 -0.231944 3 6 0 0.694629 -1.503930 0.581299 4 6 0 -2.010327 -0.662455 -0.362976 5 6 0 -2.009822 0.664287 -0.362761 6 6 0 0.696134 1.503385 0.581078 7 1 0 2.079592 1.182202 -0.986086 8 1 0 2.078321 -1.184362 -0.985989 9 1 0 0.742392 -2.599269 0.527236 10 1 0 0.011755 -1.106572 1.343930 11 1 0 -1.544662 -1.256116 -1.161231 12 1 0 -2.470053 -1.255943 0.438695 13 1 0 -1.543701 1.257853 -1.160820 14 1 0 -2.469098 1.257864 0.439102 15 1 0 0.012796 1.106823 1.343708 16 1 0 0.745034 2.598668 0.526890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449163 0.000000 3 C 2.478362 1.335735 0.000000 4 C 3.696702 3.426731 2.986055 0.000000 5 C 3.426906 3.696741 3.592558 1.326743 0.000000 6 C 1.335735 2.478362 3.007315 3.592636 2.986153 7 H 1.105247 2.156643 3.404427 4.529731 4.168942 8 H 2.156643 1.105247 2.114974 4.168642 4.529771 9 H 3.474338 2.130343 1.097713 3.481550 4.360915 10 H 2.792977 2.143164 1.098096 2.683204 3.183631 11 H 3.679395 3.145637 2.848201 1.098402 2.131168 12 H 4.410899 3.976426 3.177585 1.098295 2.131063 13 H 3.145821 3.679617 3.958857 2.131168 1.098402 14 H 3.976751 4.410931 4.202011 2.131062 1.098295 15 H 2.143164 2.792978 2.803961 3.183732 2.683069 16 H 2.130343 3.474338 4.103268 4.361055 3.481743 6 7 8 9 10 6 C 0.000000 7 H 2.114974 0.000000 8 H 3.404427 2.366565 0.000000 9 H 4.103269 4.286931 2.465059 0.000000 10 H 2.803960 3.865670 3.115327 1.851746 0.000000 11 H 3.958744 4.371646 3.627928 3.144137 2.953071 12 H 4.202250 5.354794 4.766818 3.483126 2.645966 13 H 2.848044 3.628292 4.371958 4.790944 3.779381 14 H 3.177913 4.767333 5.354845 5.019852 3.544560 15 H 1.098097 3.115328 3.865671 3.864461 2.213396 16 H 1.097713 2.465059 4.286931 5.197938 3.864461 11 12 13 14 15 11 H 0.000000 12 H 1.848273 0.000000 13 H 2.513969 3.120216 0.000000 14 H 3.120215 2.513807 1.848273 0.000000 15 H 3.779402 3.544891 2.952653 2.645926 0.000000 16 H 4.790806 5.020218 3.143956 3.483691 1.851747 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1201331 2.4617852 1.7546052 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7555350587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000442 0.000000 -0.000091 Rot= 1.000000 0.000000 0.000234 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(RAM1) = 0.785305661233E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.09D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.73D-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 0.001042116 0.000040135 0.000315582 2 6 0.001042086 -0.000041068 0.000315537 3 6 0.000382353 0.000032182 -0.000343584 4 6 -0.001358717 -0.000041516 0.000050845 5 6 -0.001358588 0.000042805 0.000050954 6 6 0.000382218 -0.000032595 -0.000343669 7 1 0.000118511 -0.000013639 0.000111521 8 1 0.000118533 0.000013535 0.000111489 9 1 0.000040962 0.000002814 -0.000018001 10 1 0.000004686 -0.000017581 -0.000125647 11 1 -0.000062935 0.000023791 0.000092468 12 1 -0.000166966 0.000023079 -0.000083155 13 1 -0.000062944 -0.000023754 0.000092483 14 1 -0.000166971 -0.000022899 -0.000083138 15 1 0.000004706 0.000017568 -0.000125683 16 1 0.000040949 -0.000002857 -0.000018002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358717 RMS 0.000376163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 37 Maximum DWI gradient std dev = 0.028382003 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.23215 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427884 0.723896 -0.228108 2 6 0 1.427134 -0.725292 -0.228025 3 6 0 0.699324 -1.504125 0.576823 4 6 0 -2.027911 -0.662418 -0.362181 5 6 0 -2.027404 0.664267 -0.361964 6 6 0 0.700827 1.503575 0.576601 7 1 0 2.102789 1.182068 -0.973894 8 1 0 2.101517 -1.184248 -0.973799 9 1 0 0.748744 -2.599452 0.523948 10 1 0 0.006343 -1.106963 1.330435 11 1 0 -1.549558 -1.256094 -1.152951 12 1 0 -2.500289 -1.255885 0.432153 13 1 0 -1.548594 1.257836 -1.152539 14 1 0 -2.499331 1.257834 0.432562 15 1 0 0.007382 1.107218 1.330211 16 1 0 0.751383 2.598844 0.523602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449188 0.000000 3 C 2.478465 1.335690 0.000000 4 C 3.725904 3.458220 3.004665 0.000000 5 C 3.458394 3.725942 3.608087 1.326685 0.000000 6 C 1.335690 2.478465 3.007700 3.608164 3.004761 7 H 1.105267 2.156584 3.404419 4.564976 4.207264 8 H 2.156584 1.105267 2.114923 4.206966 4.565013 9 H 3.474401 2.130294 1.097716 3.499591 4.375351 10 H 2.793185 2.143156 1.098131 2.683423 3.183959 11 H 3.693353 3.161951 2.848001 1.098449 2.131146 12 H 4.448147 4.017712 3.212487 1.098321 2.131014 13 H 3.162133 3.693573 3.958820 2.131146 1.098449 14 H 4.018033 4.448178 4.228548 2.131014 1.098321 15 H 2.143156 2.793185 2.804548 3.184057 2.683285 16 H 2.130294 3.474401 4.103644 4.375491 3.499782 6 7 8 9 10 6 C 0.000000 7 H 2.114923 0.000000 8 H 3.404419 2.366316 0.000000 9 H 4.103644 4.286824 2.464964 0.000000 10 H 2.804547 3.865835 3.115321 1.851784 0.000000 11 H 3.958706 4.395035 3.656174 3.146235 2.934327 12 H 4.228785 5.395267 4.812323 3.517074 2.666888 13 H 2.847843 3.656536 4.395343 4.792394 3.765005 14 H 3.212810 4.812833 5.395315 5.043510 3.560455 15 H 1.098131 3.115322 3.865836 3.865111 2.214182 16 H 1.097716 2.464964 4.286824 5.198297 3.865110 11 12 13 14 15 11 H 0.000000 12 H 1.848362 0.000000 13 H 2.513930 3.120218 0.000000 14 H 3.120217 2.513719 1.848362 0.000000 15 H 3.765023 3.560783 2.933904 2.666846 0.000000 16 H 4.792255 5.043875 3.146053 3.517633 1.851784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313430 2.4264302 1.7343950 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5609742185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000445 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000247 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(RAM1) = 0.783242055134E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.08D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=8.66D-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 0.001000196 0.000044334 0.000314549 2 6 0.001000187 -0.000045224 0.000314513 3 6 0.000347042 0.000038793 -0.000361394 4 6 -0.001283959 -0.000052546 0.000069198 5 6 -0.001283792 0.000053771 0.000069292 6 6 0.000346893 -0.000039182 -0.000361470 7 1 0.000111490 -0.000014359 0.000113884 8 1 0.000111517 0.000014264 0.000113858 9 1 0.000036615 0.000003047 -0.000019776 10 1 0.000005790 -0.000017716 -0.000128643 11 1 -0.000058404 0.000030161 0.000110597 12 1 -0.000158781 0.000029458 -0.000098393 13 1 -0.000058415 -0.000030140 0.000110609 14 1 -0.000158789 -0.000029272 -0.000098376 15 1 0.000005811 0.000017697 -0.000128671 16 1 0.000036598 -0.000003085 -0.000019777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283959 RMS 0.000359767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034631362 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.48157 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441674 0.723901 -0.224096 2 6 0 1.440924 -0.725310 -0.224013 3 6 0 0.703691 -1.504300 0.571989 4 6 0 -2.045144 -0.662385 -0.361113 5 6 0 -2.044635 0.664250 -0.360895 6 6 0 0.705192 1.503746 0.571766 7 1 0 2.126130 1.181944 -0.961233 8 1 0 2.124859 -1.184145 -0.961141 9 1 0 0.754649 -2.599615 0.520273 10 1 0 0.000529 -1.107321 1.316262 11 1 0 -1.552622 -1.256066 -1.143214 12 1 0 -2.531668 -1.255836 0.424688 13 1 0 -1.551655 1.257810 -1.142799 14 1 0 -2.530707 1.257816 0.425100 15 1 0 0.001567 1.107580 1.316035 16 1 0 0.757287 2.599002 0.519926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449211 0.000000 3 C 2.478558 1.335649 0.000000 4 C 3.754791 3.489330 3.022514 0.000000 5 C 3.489501 3.754828 3.623006 1.326635 0.000000 6 C 1.335649 2.478559 3.008046 3.623083 3.022608 7 H 1.105285 2.156529 3.404411 4.600133 4.245432 8 H 2.156529 1.105285 2.114877 4.245138 4.600168 9 H 3.474457 2.130248 1.097719 3.516894 4.389222 10 H 2.793381 2.143156 1.098167 2.682598 3.183397 11 H 3.705516 3.176153 2.845081 1.098506 2.131129 12 H 4.486394 4.060020 3.248227 1.098351 2.130979 13 H 3.176333 3.705734 3.956809 2.131129 1.098507 14 H 4.060336 4.486422 4.255841 2.130979 1.098351 15 H 2.143156 2.793381 2.805085 3.183493 2.682458 16 H 2.130248 3.474457 4.103982 4.389361 3.517084 6 7 8 9 10 6 C 0.000000 7 H 2.114877 0.000000 8 H 3.404411 2.366090 0.000000 9 H 4.103982 4.286725 2.464877 0.000000 10 H 2.805084 3.865993 3.115324 1.851820 0.000000 11 H 3.956695 4.417038 3.682688 3.145761 2.912631 12 H 4.256077 5.436786 4.858900 3.551727 2.688677 13 H 2.844921 3.683046 4.417341 4.792137 3.748347 14 H 3.248543 4.859404 5.436831 5.067780 3.577037 15 H 1.098167 3.115324 3.865993 3.865704 2.214902 16 H 1.097719 2.464877 4.286725 5.198618 3.865703 11 12 13 14 15 11 H 0.000000 12 H 1.848472 0.000000 13 H 2.513876 3.120234 0.000000 14 H 3.120233 2.513652 1.848472 0.000000 15 H 3.748363 3.577362 2.912204 2.688633 0.000000 16 H 4.791999 5.068143 3.145578 3.552277 1.851820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1434059 2.3925552 1.7147738 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3753222305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000445 0.000000 -0.000094 Rot= 1.000000 0.000000 0.000261 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(RAM1) = 0.781251665363E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.06D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.59D-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 0.000959422 0.000048295 0.000313208 2 6 0.000959431 -0.000049145 0.000313183 3 6 0.000315752 0.000044879 -0.000377642 4 6 -0.001214274 -0.000066528 0.000086188 5 6 -0.001214070 0.000067692 0.000086265 6 6 0.000315594 -0.000045247 -0.000377703 7 1 0.000104546 -0.000015016 0.000115880 8 1 0.000104577 0.000014932 0.000115863 9 1 0.000032726 0.000003258 -0.000021403 10 1 0.000007157 -0.000017794 -0.000131103 11 1 -0.000056284 0.000038263 0.000132290 12 1 -0.000149075 0.000037541 -0.000117407 13 1 -0.000056299 -0.000038257 0.000132299 14 1 -0.000149088 -0.000037349 -0.000117393 15 1 0.000007178 0.000017768 -0.000131120 16 1 0.000032705 -0.000003293 -0.000021405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214274 RMS 0.000344883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 39 Maximum DWI gradient std dev = 0.042579675 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.73099 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455392 0.723906 -0.220005 2 6 0 1.454643 -0.725326 -0.219922 3 6 0 0.707742 -1.504458 0.566814 4 6 0 -2.061993 -0.662355 -0.359781 5 6 0 -2.061482 0.664236 -0.359562 6 6 0 0.709242 1.503898 0.566591 7 1 0 2.149510 1.181831 -0.948150 8 1 0 2.148241 -1.184052 -0.948060 9 1 0 0.760123 -2.599761 0.516224 10 1 0 -0.005618 -1.107646 1.301465 11 1 0 -1.553702 -1.256030 -1.131829 12 1 0 -2.564270 -1.255798 0.416103 13 1 0 -1.552731 1.257775 -1.131413 14 1 0 -2.563304 1.257809 0.416517 15 1 0 -0.004579 1.107908 1.301237 16 1 0 0.762757 2.599141 0.515877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449232 0.000000 3 C 2.478642 1.335612 0.000000 4 C 3.783285 3.519979 3.039597 0.000000 5 C 3.520147 3.783321 3.637308 1.326591 0.000000 6 C 1.335612 2.478642 3.008356 3.637384 3.039688 7 H 1.105302 2.156480 3.404403 4.635079 4.283316 8 H 2.156480 1.105302 2.114838 4.283026 4.635113 9 H 3.474506 2.130206 1.097722 3.533450 4.402514 10 H 2.793564 2.143163 1.098205 2.680802 3.182005 11 H 3.715671 3.188002 2.839231 1.098576 2.131117 12 H 4.525654 4.103364 3.284907 1.098387 2.130958 13 H 3.188178 3.715885 3.952675 2.131117 1.098576 14 H 4.103673 4.525680 4.283977 2.130958 1.098387 15 H 2.143164 2.793565 2.805572 3.182100 2.680661 16 H 2.130205 3.474506 4.104284 4.402652 3.533635 6 7 8 9 10 6 C 0.000000 7 H 2.114838 0.000000 8 H 3.404403 2.365884 0.000000 9 H 4.104284 4.286634 2.464798 0.000000 10 H 2.805571 3.866142 3.115334 1.851856 0.000000 11 H 3.952562 4.437419 3.707200 3.142527 2.887819 12 H 4.284210 5.479320 4.906511 3.587179 2.711553 13 H 2.839070 3.707552 4.437717 4.790050 3.729299 14 H 3.285216 4.907006 5.479363 5.092736 3.594478 15 H 1.098205 3.115335 3.866142 3.866242 2.215555 16 H 1.097722 2.464798 4.286634 5.198903 3.866241 11 12 13 14 15 11 H 0.000000 12 H 1.848606 0.000000 13 H 2.513805 3.120267 0.000000 14 H 3.120266 2.513607 1.848606 0.000000 15 H 3.729315 3.594800 2.887389 2.711507 0.000000 16 H 4.789913 5.093096 3.142342 3.587719 1.851856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1563197 2.3601571 1.6957599 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1989216058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000444 0.000000 -0.000094 Rot= 1.000000 0.000000 0.000275 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(RAM1) = 0.779325617426E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.06D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.51D-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 0.000919782 0.000051870 0.000311353 2 6 0.000919814 -0.000052682 0.000311344 3 6 0.000288422 0.000050301 -0.000392056 4 6 -0.001149537 -0.000083985 0.000101744 5 6 -0.001149306 0.000085092 0.000101798 6 6 0.000288264 -0.000050649 -0.000392097 7 1 0.000097760 -0.000015566 0.000117343 8 1 0.000097794 0.000015493 0.000117337 9 1 0.000029262 0.000003436 -0.000022898 10 1 0.000008698 -0.000017755 -0.000132790 11 1 -0.000057335 0.000048395 0.000157937 12 1 -0.000137097 0.000047631 -0.000140634 13 1 -0.000057358 -0.000048404 0.000157939 14 1 -0.000137119 -0.000047434 -0.000140625 15 1 0.000008718 0.000017723 -0.000132793 16 1 0.000029239 -0.000003467 -0.000022900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149537 RMS 0.000331548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000096 at pt 41 Maximum DWI gradient std dev = 0.052541479 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 7.98040 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468984 0.723909 -0.215855 2 6 0 1.468237 -0.725342 -0.215772 3 6 0 0.711502 -1.504597 0.561330 4 6 0 -2.078432 -0.662327 -0.358195 5 6 0 -2.077918 0.664224 -0.357976 6 6 0 0.713001 1.504033 0.561106 7 1 0 2.172806 1.181729 -0.934715 8 1 0 2.171540 -1.183970 -0.934625 9 1 0 0.765182 -2.599890 0.511823 10 1 0 -0.012001 -1.107937 1.286134 11 1 0 -1.552694 -1.255985 -1.118604 12 1 0 -2.598140 -1.255770 0.406185 13 1 0 -1.551720 1.257727 -1.118188 14 1 0 -2.597169 1.257816 0.406599 15 1 0 -0.010962 1.108203 1.285906 16 1 0 0.767812 2.599264 0.511475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449252 0.000000 3 C 2.478717 1.335580 0.000000 4 C 3.811308 3.550086 3.055925 0.000000 5 C 3.550250 3.811343 3.650997 1.326552 0.000000 6 C 1.335580 2.478717 3.008631 3.651072 3.056014 7 H 1.105316 2.156436 3.404395 4.669684 4.320776 8 H 2.156436 1.105316 2.114804 4.320491 4.669716 9 H 3.474549 2.130167 1.097724 3.549256 4.415225 10 H 2.793734 2.143177 1.098243 2.678156 3.179885 11 H 3.723638 3.197298 2.830296 1.098659 2.131108 12 H 4.565913 4.147722 3.322606 1.098429 2.130950 13 H 3.197471 3.723850 3.946313 2.131108 1.098660 14 H 4.148024 4.565937 4.313023 2.130950 1.098429 15 H 2.143177 2.793735 2.806009 3.179980 2.678016 16 H 2.130167 3.474550 4.104551 4.415361 3.549438 6 7 8 9 10 6 C 0.000000 7 H 2.114803 0.000000 8 H 3.404396 2.365699 0.000000 9 H 4.104551 4.286551 2.464728 0.000000 10 H 2.806008 3.866281 3.115350 1.851890 0.000000 11 H 3.946201 4.455965 3.729472 3.136387 2.859794 12 H 4.313254 5.522802 4.955075 3.623499 2.735741 13 H 2.830133 3.729817 4.456259 4.786040 3.707811 14 H 3.322908 4.955560 5.522842 5.118434 3.612957 15 H 1.098244 3.115351 3.866281 3.866724 2.216140 16 H 1.097724 2.464728 4.286551 5.199155 3.866723 11 12 13 14 15 11 H 0.000000 12 H 1.848766 0.000000 13 H 2.513713 3.120316 0.000000 14 H 3.120316 2.513586 1.848767 0.000000 15 H 3.707829 3.613276 2.859363 2.735695 0.000000 16 H 4.785902 5.118790 3.136201 3.624028 1.851890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1700618 2.3292188 1.6773669 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0319965178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000440 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000289 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(RAM1) = 0.777455375510E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.60D-09 Max=8.44D-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 0.000881242 0.000054841 0.000308651 2 6 0.000881295 -0.000055620 0.000308662 3 6 0.000265295 0.000054846 -0.000403991 4 6 -0.001089901 -0.000105262 0.000115564 5 6 -0.001089645 0.000106319 0.000115591 6 6 0.000265143 -0.000055173 -0.000404003 7 1 0.000091229 -0.000015947 0.000118026 8 1 0.000091263 0.000015886 0.000118034 9 1 0.000026221 0.000003563 -0.000024250 10 1 0.000010320 -0.000017526 -0.000133367 11 1 -0.000062425 0.000060753 0.000187573 12 1 -0.000122042 0.000059931 -0.000168225 13 1 -0.000062457 -0.000060772 0.000187564 14 1 -0.000122074 -0.000059734 -0.000168223 15 1 0.000010339 0.000017486 -0.000133352 16 1 0.000026195 -0.000003591 -0.000024254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089901 RMS 0.000319846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000125 at pt 43 Maximum DWI gradient std dev = 0.064689231 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.22982 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482397 0.723913 -0.211669 2 6 0 1.481651 -0.725358 -0.211586 3 6 0 0.715007 -1.504719 0.555581 4 6 0 -2.094447 -0.662303 -0.356380 5 6 0 -2.093932 0.664215 -0.356161 6 6 0 0.716504 1.504151 0.555357 7 1 0 2.195879 1.181637 -0.921024 8 1 0 2.194617 -1.183897 -0.920933 9 1 0 0.769854 -2.600002 0.507101 10 1 0 -0.018493 -1.108193 1.270401 11 1 0 -1.549579 -1.255929 -1.103371 12 1 0 -2.633271 -1.255753 0.394711 13 1 0 -1.548600 1.257665 -1.102955 14 1 0 -2.632296 1.257836 0.395125 15 1 0 -0.017451 1.108462 1.270174 16 1 0 0.772480 2.599372 0.506753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449271 0.000000 3 C 2.478782 1.335550 0.000000 4 C 3.838795 3.579584 3.071543 0.000000 5 C 3.579744 3.838829 3.664108 1.326518 0.000000 6 C 1.335550 2.478782 3.008870 3.664183 3.071630 7 H 1.105329 2.156398 3.404387 4.703810 4.357668 8 H 2.156398 1.105329 2.114773 4.357391 4.703843 9 H 3.474588 2.130131 1.097727 3.564338 4.427370 10 H 2.793889 2.143194 1.098282 2.674851 3.177198 11 H 3.729314 3.203926 2.818221 1.098758 2.131102 12 H 4.607114 4.193030 3.361373 1.098478 2.130956 13 H 3.204095 3.729523 3.937693 2.131103 1.098758 14 H 4.193324 4.607137 4.343028 2.130956 1.098478 15 H 2.143194 2.793889 2.806395 3.177295 2.674714 16 H 2.130131 3.474588 4.104784 4.427504 3.564515 6 7 8 9 10 6 C 0.000000 7 H 2.114773 0.000000 8 H 3.404387 2.365534 0.000000 9 H 4.104784 4.286477 2.464667 0.000000 10 H 2.806395 3.866407 3.115370 1.851921 0.000000 11 H 3.937582 4.472519 3.749330 3.127287 2.828577 12 H 4.343256 5.567110 5.004457 3.660724 2.761462 13 H 2.818059 3.749667 4.472811 4.780074 3.683929 14 H 3.361667 5.004930 5.567150 5.144908 3.632653 15 H 1.098282 3.115371 3.866408 3.867149 2.216656 16 H 1.097727 2.464667 4.286477 5.199375 3.867148 11 12 13 14 15 11 H 0.000000 12 H 1.848956 0.000000 13 H 2.513594 3.120382 0.000000 14 H 3.120382 2.513590 1.848957 0.000000 15 H 3.683949 3.632969 2.828148 2.761419 0.000000 16 H 4.779937 5.145258 3.127100 3.661240 1.851922 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1845784 2.2996936 1.6595960 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8745140835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000435 0.000000 -0.000092 Rot= 1.000000 0.000000 0.000302 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(RAM1) = 0.775633149985E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.83D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.36D-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 0.000843738 0.000056936 0.000304636 2 6 0.000843810 -0.000057686 0.000304668 3 6 0.000246880 0.000058230 -0.000412391 4 6 -0.001035767 -0.000130346 0.000127101 5 6 -0.001035501 0.000131348 0.000127101 6 6 0.000246740 -0.000058537 -0.000412369 7 1 0.000085064 -0.000016087 0.000117614 8 1 0.000085099 0.000016038 0.000117640 9 1 0.000023632 0.000003620 -0.000025415 10 1 0.000011931 -0.000017023 -0.000132414 11 1 -0.000072406 0.000075307 0.000220615 12 1 -0.000103138 0.000074456 -0.000199786 13 1 -0.000072451 -0.000075331 0.000220592 14 1 -0.000103184 -0.000074255 -0.000199795 15 1 0.000011947 0.000016976 -0.000132376 16 1 0.000023606 -0.000003645 -0.000025420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035767 RMS 0.000309867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000170 at pt 15 Maximum DWI gradient std dev = 0.079524988 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.47923 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495581 0.723916 -0.207476 2 6 0 1.494838 -0.725373 -0.207392 3 6 0 0.718317 -1.504824 0.549635 4 6 0 -2.110053 -0.662280 -0.354375 5 6 0 -2.109535 0.664208 -0.354157 6 6 0 0.719813 1.504252 0.549411 7 1 0 2.218576 1.181555 -0.907203 8 1 0 2.217322 -1.183835 -0.907109 9 1 0 0.774187 -2.600099 0.502105 10 1 0 -0.024922 -1.108413 1.254446 11 1 0 -1.544458 -1.255859 -1.086008 12 1 0 -2.669593 -1.255748 0.381478 13 1 0 -1.543475 1.257585 -1.085594 14 1 0 -2.668613 1.257871 0.381891 15 1 0 -0.023876 1.108685 1.254223 16 1 0 0.776808 2.599463 0.501757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449289 0.000000 3 C 2.478838 1.335522 0.000000 4 C 3.865711 3.608438 3.086550 0.000000 5 C 3.608593 3.865744 3.676722 1.326488 0.000000 6 C 1.335522 2.478839 3.009076 3.676796 3.086636 7 H 1.105339 2.156365 3.404378 4.737339 4.393866 8 H 2.156365 1.105339 2.114746 4.393598 4.737374 9 H 3.474621 2.130100 1.097729 3.578763 4.439002 10 H 2.794025 2.143213 1.098319 2.671163 3.174177 11 H 3.732715 3.207912 2.803116 1.098872 2.131097 12 H 4.649153 4.239169 3.401213 1.098531 2.130975 13 H 3.208077 3.732922 3.926905 2.131097 1.098873 14 H 4.239455 4.649176 4.374004 2.130975 1.098531 15 H 2.143213 2.794026 2.806729 3.174278 2.671034 16 H 2.130099 3.474622 4.104983 4.439133 3.578936 6 7 8 9 10 6 C 0.000000 7 H 2.114746 0.000000 8 H 3.404379 2.365391 0.000000 9 H 4.104983 4.286412 2.464615 0.000000 10 H 2.806728 3.866519 3.115392 1.851950 0.000000 11 H 3.926795 4.487024 3.766719 3.115317 2.794361 12 H 4.374228 5.612072 5.054460 3.698845 2.788919 13 H 2.802955 3.767046 4.487314 4.772219 3.657833 14 H 3.401499 5.054919 5.612113 5.172162 3.653732 15 H 1.098319 3.115392 3.866519 3.867514 2.217098 16 H 1.097729 2.464615 4.286412 5.199563 3.867513 11 12 13 14 15 11 H 0.000000 12 H 1.849175 0.000000 13 H 2.513444 3.120463 0.000000 14 H 3.120463 2.513619 1.849175 0.000000 15 H 3.657857 3.654046 2.793939 2.788880 0.000000 16 H 4.772083 5.172505 3.115130 3.699347 1.851950 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1997738 2.2714853 1.6424274 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7260081715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000428 0.000000 -0.000091 Rot= 1.000000 0.000000 0.000313 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(RAM1) = 0.773852655697E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.82D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.28D-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 0.000807158 0.000057865 0.000298723 2 6 0.000807255 -0.000058590 0.000298787 3 6 0.000233912 0.000060158 -0.000415799 4 6 -0.000987768 -0.000158559 0.000135555 5 6 -0.000987502 0.000159515 0.000135521 6 6 0.000233798 -0.000060447 -0.000415728 7 1 0.000079368 -0.000015911 0.000115761 8 1 0.000079400 0.000015875 0.000115808 9 1 0.000021556 0.000003592 -0.000026312 10 1 0.000013466 -0.000016173 -0.000129479 11 1 -0.000087866 0.000091633 0.000255528 12 1 -0.000079899 0.000090848 -0.000234046 13 1 -0.000087925 -0.000091655 0.000255485 14 1 -0.000079959 -0.000090655 -0.000234072 15 1 0.000013477 0.000016117 -0.000129416 16 1 0.000021529 -0.000003614 -0.000026317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987768 RMS 0.000301637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000213 at pt 45 Maximum DWI gradient std dev = 0.097615652 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.72864 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508501 0.723920 -0.203308 2 6 0 1.507761 -0.725388 -0.203224 3 6 0 0.721516 -1.504912 0.543577 4 6 0 -2.125300 -0.662259 -0.352236 5 6 0 -2.124781 0.664202 -0.352019 6 6 0 0.723011 1.504335 0.543356 7 1 0 2.240749 1.181485 -0.893407 8 1 0 2.239503 -1.183783 -0.893308 9 1 0 0.778252 -2.600181 0.496901 10 1 0 -0.031081 -1.108595 1.238497 11 1 0 -1.537596 -1.255772 -1.066481 12 1 0 -2.706956 -1.255755 0.366325 13 1 0 -1.536611 1.257487 -1.066071 14 1 0 -2.705972 1.257919 0.366735 15 1 0 -0.030029 1.108870 1.238281 16 1 0 0.780868 2.599540 0.496552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449307 0.000000 3 C 2.478885 1.335496 0.000000 4 C 3.892067 3.636663 3.101114 0.000000 5 C 3.636814 3.892102 3.688977 1.326461 0.000000 6 C 1.335496 2.478886 3.009247 3.689050 3.101200 7 H 1.105346 2.156337 3.404368 4.770183 4.429281 8 H 2.156337 1.105346 2.114721 4.429024 4.770221 9 H 3.474651 2.130072 1.097730 3.592657 4.450220 10 H 2.794141 2.143231 1.098354 2.667471 3.171140 11 H 3.734026 3.209473 2.785309 1.099000 2.131089 12 H 4.691874 4.285967 3.442081 1.098586 2.131005 13 H 3.209636 3.734233 3.914198 2.131089 1.099000 14 H 4.286245 4.691898 4.405926 2.131005 1.098586 15 H 2.143231 2.794142 2.807006 3.171246 2.667352 16 H 2.130072 3.474651 4.105150 4.450346 3.592826 6 7 8 9 10 6 C 0.000000 7 H 2.114721 0.000000 8 H 3.404368 2.365268 0.000000 9 H 4.105150 4.286356 2.464572 0.000000 10 H 2.807005 3.866613 3.115412 1.851975 0.000000 11 H 3.914091 4.499562 3.781751 3.100766 2.757566 12 H 4.406145 5.657460 5.104832 3.737807 2.818270 13 H 2.785154 3.782067 4.499853 4.762674 3.629876 14 H 3.442360 5.105277 5.657503 5.200163 3.676330 15 H 1.098355 3.115413 3.866613 3.867818 2.217465 16 H 1.097730 2.464572 4.286357 5.199721 3.867817 11 12 13 14 15 11 H 0.000000 12 H 1.849416 0.000000 13 H 2.513259 3.120554 0.000000 14 H 3.120553 2.513675 1.849416 0.000000 15 H 3.629905 3.676642 2.757157 2.818241 0.000000 16 H 4.762538 5.200498 3.100581 3.738295 1.851975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2155015 2.2444292 1.6258092 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5853922151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000421 0.000000 -0.000089 Rot= 1.000000 0.000000 0.000321 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(RAM1) = 0.772110163747E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.58D-09 Max=8.20D-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 0.000771359 0.000057368 0.000290284 2 6 0.000771478 -0.000058075 0.000290384 3 6 0.000227259 0.000060384 -0.000412446 4 6 -0.000946674 -0.000188342 0.000139921 5 6 -0.000946425 0.000189259 0.000139850 6 6 0.000227176 -0.000060654 -0.000412318 7 1 0.000074206 -0.000015364 0.000112140 8 1 0.000074234 0.000015340 0.000112214 9 1 0.000020070 0.000003471 -0.000026814 10 1 0.000014901 -0.000014927 -0.000124176 11 1 -0.000108792 0.000108775 0.000289631 12 1 -0.000052403 0.000108257 -0.000268640 13 1 -0.000108861 -0.000108785 0.000289563 14 1 -0.000052477 -0.000108080 -0.000268687 15 1 0.000014906 0.000014864 -0.000124083 16 1 0.000020043 -0.000003491 -0.000026821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946674 RMS 0.000295008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000273 at pt 47 Maximum DWI gradient std dev = 0.118870713 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.97806 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521143 0.723923 -0.199200 2 6 0 1.520405 -0.725402 -0.199114 3 6 0 0.724721 -1.504982 0.537518 4 6 0 -2.140289 -0.662239 -0.350037 5 6 0 -2.139768 0.664196 -0.349823 6 6 0 0.726217 1.504401 0.537299 7 1 0 2.262261 1.181426 -0.879812 8 1 0 2.261026 -1.183741 -0.879704 9 1 0 0.782153 -2.600247 0.491573 10 1 0 -0.036726 -1.108737 1.222821 11 1 0 -1.529444 -1.255667 -1.044881 12 1 0 -2.745127 -1.255773 0.349174 13 1 0 -1.528457 1.257369 -1.044478 14 1 0 -2.744140 1.257980 0.349579 15 1 0 -0.035665 1.109013 1.222614 16 1 0 0.784763 2.599601 0.491223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449326 0.000000 3 C 2.478923 1.335471 0.000000 4 C 3.917943 3.664348 3.115486 0.000000 5 C 3.664495 3.917980 3.701082 1.326435 0.000000 6 C 1.335471 2.478923 3.009383 3.701155 3.115573 7 H 1.105349 2.156315 3.404356 4.802313 4.463886 8 H 2.156315 1.105349 2.114698 4.463641 4.802357 9 H 3.474677 2.130048 1.097732 3.606223 4.461183 10 H 2.794234 2.143245 1.098386 2.664248 3.168484 11 H 3.733636 3.209063 2.765395 1.099135 2.131075 12 H 4.735078 4.333206 3.483880 1.098639 2.131042 13 H 3.209224 3.733843 3.900013 2.131075 1.099136 14 H 4.333476 4.735104 4.438725 2.131042 1.098639 15 H 2.143245 2.794234 2.807225 3.168597 2.664146 16 H 2.130048 3.474677 4.105283 4.461306 3.606388 6 7 8 9 10 6 C 0.000000 7 H 2.114698 0.000000 8 H 3.404356 2.365167 0.000000 9 H 4.105283 4.286311 2.464540 0.000000 10 H 2.807225 3.866685 3.115430 1.851996 0.000000 11 H 3.899907 4.510399 3.794749 3.084163 2.718873 12 H 4.438938 5.703006 5.155279 3.777510 2.849616 13 H 2.765248 3.795053 4.510693 4.751796 3.600606 14 H 3.484155 5.155707 5.703054 5.228845 3.700539 15 H 1.098386 3.115430 3.866685 3.868056 2.217750 16 H 1.097732 2.464540 4.286312 5.199848 3.868055 11 12 13 14 15 11 H 0.000000 12 H 1.849669 0.000000 13 H 2.513036 3.120646 0.000000 14 H 3.120646 2.513754 1.849670 0.000000 15 H 3.600643 3.700850 2.718482 2.849600 0.000000 16 H 4.751659 5.229169 3.083984 3.777984 1.851996 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2315607 2.2182786 1.6096503 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4508107513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000414 0.000000 -0.000087 Rot= 1.000000 0.000000 0.000326 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.770405580884E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.06D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.57D-09 Max=8.12D-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 0.000736172 0.000055291 0.000278736 2 6 0.000736312 -0.000055981 0.000278872 3 6 0.000227657 0.000058789 -0.000400535 4 6 -0.000913203 -0.000217150 0.000139116 5 6 -0.000912985 0.000218034 0.000139006 6 6 0.000227610 -0.000059045 -0.000400347 7 1 0.000069584 -0.000014424 0.000106532 8 1 0.000069604 0.000014411 0.000106632 9 1 0.000019256 0.000003261 -0.000026770 10 1 0.000016275 -0.000013297 -0.000116299 11 1 -0.000134168 0.000125191 0.000319176 12 1 -0.000021642 0.000125265 -0.000300085 13 1 -0.000134246 -0.000125177 0.000319079 14 1 -0.000021729 -0.000125114 -0.000300159 15 1 0.000016272 0.000013225 -0.000116178 16 1 0.000019231 -0.000003280 -0.000026777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913203 RMS 0.000289550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 15 Maximum DWI gradient std dev = 0.138383002 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.22748 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533517 0.723928 -0.195185 2 6 0 1.532783 -0.725417 -0.195097 3 6 0 0.728076 -1.505034 0.531581 4 6 0 -2.155172 -0.662220 -0.347870 5 6 0 -2.154650 0.664192 -0.347660 6 6 0 0.729572 1.504448 0.531366 7 1 0 2.283007 1.181378 -0.866604 8 1 0 2.281785 -1.183710 -0.866486 9 1 0 0.786027 -2.600297 0.486228 10 1 0 -0.041595 -1.108836 1.207707 11 1 0 -1.520634 -1.255548 -1.021457 12 1 0 -2.783798 -1.255800 0.330066 13 1 0 -1.519648 1.257233 -1.021061 14 1 0 -2.782810 1.258051 0.330463 15 1 0 -0.040523 1.109113 1.207514 16 1 0 0.788632 2.599646 0.485878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449345 0.000000 3 C 2.478950 1.335446 0.000000 4 C 3.943493 3.691659 3.129998 0.000000 5 C 3.691801 3.943533 3.713316 1.326411 0.000000 6 C 1.335446 2.478951 3.009483 3.713388 3.130089 7 H 1.105350 2.156300 3.404342 4.833774 4.497731 8 H 2.156300 1.105350 2.114676 4.497499 4.833827 9 H 3.474699 2.130029 1.097732 3.619739 4.472118 10 H 2.794299 2.143253 1.098414 2.662047 3.166670 11 H 3.732142 3.207377 2.744243 1.099271 2.131051 12 H 4.778537 4.380636 3.526470 1.098683 2.131081 13 H 3.207538 3.732352 3.884982 2.131051 1.099271 14 H 4.380899 4.778567 4.472294 2.131081 1.098683 15 H 2.143253 2.794299 2.807382 3.166792 2.661964 16 H 2.130029 3.474700 4.105382 4.472235 3.619901 6 7 8 9 10 6 C 0.000000 7 H 2.114676 0.000000 8 H 3.404342 2.365088 0.000000 9 H 4.105382 4.286277 2.464518 0.000000 10 H 2.807382 3.866733 3.115442 1.852011 0.000000 11 H 3.884877 4.519986 3.806254 3.066293 2.679226 12 H 4.472501 5.748423 5.205484 3.817815 2.882973 13 H 2.744109 3.806546 4.520286 4.740105 3.570761 14 H 3.526741 5.205896 5.748479 5.258109 3.726389 15 H 1.098414 3.115442 3.866733 3.868224 2.217949 16 H 1.097732 2.464518 4.286278 5.199944 3.868224 11 12 13 14 15 11 H 0.000000 12 H 1.849918 0.000000 13 H 2.512781 3.120730 0.000000 14 H 3.120730 2.513851 1.849919 0.000000 15 H 3.570806 3.726699 2.678861 2.882974 0.000000 16 H 4.739968 5.258422 3.066121 3.818276 1.852012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2476984 2.1927077 1.5938201 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3196061024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000408 0.000000 -0.000086 Rot= 1.000000 0.000000 0.000326 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.768743015945E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.05D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.56D-09 Max=8.03D-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 0.000701460 0.000051618 0.000263691 2 6 0.000701616 -0.000052291 0.000263862 3 6 0.000235312 0.000055435 -0.000378727 4 6 -0.000887654 -0.000241656 0.000132240 5 6 -0.000887480 0.000242515 0.000132094 6 6 0.000235298 -0.000055685 -0.000378481 7 1 0.000065450 -0.000013112 0.000098899 8 1 0.000065467 0.000013108 0.000099023 9 1 0.000019173 0.000002980 -0.000026016 10 1 0.000017648 -0.000011358 -0.000105955 11 1 -0.000161710 0.000138903 0.000339928 12 1 0.000010257 0.000139977 -0.000324214 13 1 -0.000161791 -0.000138856 0.000339804 14 1 0.000010164 -0.000139862 -0.000324315 15 1 0.000017641 0.000011283 -0.000105810 16 1 0.000019149 -0.000002998 -0.000026023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887654 RMS 0.000284519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000419 at pt 15 Maximum DWI gradient std dev = 0.158238631 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.47691 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545659 0.723932 -0.191298 2 6 0 1.544929 -0.725432 -0.191206 3 6 0 0.731742 -1.505068 0.525904 4 6 0 -2.170141 -0.662200 -0.345838 5 6 0 -2.169620 0.664187 -0.345633 6 6 0 0.733239 1.504477 0.525693 7 1 0 2.302914 1.181343 -0.853970 8 1 0 2.301707 -1.183689 -0.853839 9 1 0 0.790040 -2.600331 0.480998 10 1 0 -0.045430 -1.108889 1.193444 11 1 0 -1.511930 -1.255418 -0.996623 12 1 0 -2.822611 -1.255830 0.309187 13 1 0 -1.510944 1.257088 -0.996238 14 1 0 -2.821622 1.258127 0.309576 15 1 0 -0.044345 1.109165 1.193267 16 1 0 0.792639 2.599675 0.480647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449364 0.000000 3 C 2.478967 1.335422 0.000000 4 C 3.968931 3.718824 3.145042 0.000000 5 C 3.718963 3.968975 3.726009 1.326387 0.000000 6 C 1.335422 2.478967 3.009545 3.726080 3.145137 7 H 1.105348 2.156290 3.404326 4.864676 4.530940 8 H 2.156291 1.105349 2.114655 4.530722 4.864739 9 H 3.474718 2.130014 1.097732 3.633549 4.483300 10 H 2.794334 2.143253 1.098436 2.661450 3.166187 11 H 3.730311 3.205303 2.722954 1.099396 2.131016 12 H 4.822003 4.427992 3.569665 1.098713 2.131115 13 H 3.205465 3.730525 3.869892 2.131015 1.099396 14 H 4.428248 4.822039 4.506489 2.131115 1.098713 15 H 2.143253 2.794334 2.807472 3.166321 2.661393 16 H 2.130014 3.474718 4.105444 4.483411 3.633708 6 7 8 9 10 6 C 0.000000 7 H 2.114655 0.000000 8 H 3.404326 2.365032 0.000000 9 H 4.105444 4.286255 2.464508 0.000000 10 H 2.807472 3.866754 3.115447 1.852022 0.000000 11 H 3.869787 4.528928 3.816983 3.048150 2.639789 12 H 4.506688 5.793423 5.255137 3.858555 2.918259 13 H 2.722836 3.817262 4.529236 4.728259 3.541226 14 H 3.569935 5.255531 5.793488 5.287834 3.753829 15 H 1.098437 3.115447 3.866754 3.868318 2.218055 16 H 1.097732 2.464508 4.286255 5.200006 3.868318 11 12 13 14 15 11 H 0.000000 12 H 1.850142 0.000000 13 H 2.512506 3.120794 0.000000 14 H 3.120795 2.513957 1.850143 0.000000 15 H 3.541282 3.754139 2.639456 2.918282 0.000000 16 H 4.728119 5.288133 3.047988 3.859003 1.852022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2636197 2.1673408 1.5781610 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1884931007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000405 0.000000 -0.000085 Rot= 1.000000 0.000000 0.000320 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(RAM1) = 0.767130159520E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.04D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.95D-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 0.000667166 0.000046494 0.000245128 2 6 0.000667339 -0.000047152 0.000245332 3 6 0.000249403 0.000050572 -0.000346815 4 6 -0.000869412 -0.000258383 0.000118976 5 6 -0.000869280 0.000259226 0.000118802 6 6 0.000249415 -0.000050822 -0.000346519 7 1 0.000061741 -0.000011502 0.000089458 8 1 0.000061749 0.000011505 0.000089601 9 1 0.000019802 0.000002655 -0.000024444 10 1 0.000019057 -0.000009259 -0.000093638 11 1 -0.000187922 0.000147900 0.000348271 12 1 0.000040107 0.000150342 -0.000337112 13 1 -0.000187998 -0.000147815 0.000348128 14 1 0.000040014 -0.000150268 -0.000337239 15 1 0.000019042 0.000009180 -0.000093473 16 1 0.000019778 -0.000002673 -0.000024454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869412 RMS 0.000278976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000475 at pt 13 Maximum DWI gradient std dev = 0.175469090 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.72633 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557614 0.723936 -0.187570 2 6 0 1.556888 -0.725447 -0.187475 3 6 0 0.735880 -1.505081 0.520622 4 6 0 -2.185399 -0.662180 -0.344045 5 6 0 -2.184879 0.664182 -0.343845 6 6 0 0.737378 1.504484 0.520416 7 1 0 2.321940 1.181319 -0.842087 8 1 0 2.320750 -1.183681 -0.841940 9 1 0 0.794370 -2.600346 0.476027 10 1 0 -0.048004 -1.108894 1.180291 11 1 0 -1.504122 -1.255287 -0.970934 12 1 0 -2.861181 -1.255858 0.286874 13 1 0 -1.503138 1.256941 -0.970561 14 1 0 -2.860194 1.258201 0.287251 15 1 0 -0.046905 1.109169 1.180133 16 1 0 0.796963 2.599685 0.475675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449383 0.000000 3 C 2.478971 1.335397 0.000000 4 C 3.994490 3.746096 3.161013 0.000000 5 C 3.746230 3.994539 3.739497 1.326363 0.000000 6 C 1.335397 2.478971 3.009565 3.739567 3.161114 7 H 1.105345 2.156288 3.404307 4.895166 4.563671 8 H 2.156288 1.105345 2.114636 4.563469 4.895241 9 H 3.474730 2.130003 1.097732 3.648017 4.495026 10 H 2.794337 2.143244 1.098454 2.663008 3.167495 11 H 3.728969 3.203798 2.702729 1.099502 2.130969 12 H 4.865227 4.475006 3.613254 1.098723 2.131137 13 H 3.203962 3.729188 3.855592 2.130969 1.099502 14 H 4.475257 4.865269 4.541138 2.131138 1.098723 15 H 2.143244 2.794337 2.807491 3.167642 2.662979 16 H 2.130003 3.474731 4.105466 4.495130 3.648173 6 7 8 9 10 6 C 0.000000 7 H 2.114636 0.000000 8 H 3.404307 2.365000 0.000000 9 H 4.105466 4.286244 2.464510 0.000000 10 H 2.807491 3.866746 3.115446 1.852029 0.000000 11 H 3.855487 4.537885 3.827716 3.030833 2.601822 12 H 4.541328 5.837734 5.303946 3.899549 2.955293 13 H 2.702629 3.827982 4.538204 4.716971 3.512941 14 H 3.613523 5.304322 5.837811 5.317881 3.782734 15 H 1.098454 3.115446 3.866746 3.868334 2.218063 16 H 1.097732 2.464510 4.286244 5.200031 3.868334 11 12 13 14 15 11 H 0.000000 12 H 1.850322 0.000000 13 H 2.512228 3.120830 0.000000 14 H 3.120830 2.514059 1.850323 0.000000 15 H 3.513007 3.783043 2.601526 2.955342 0.000000 16 H 4.716829 5.318165 3.030681 3.899985 1.852029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2790095 2.1418124 1.5625169 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0540131234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000403 0.000000 -0.000084 Rot= 1.000000 0.000000 0.000308 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(RAM1) = 0.765576111328E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.03D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.86D-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 0.000633345 0.000040244 0.000223549 2 6 0.000633530 -0.000040881 0.000223778 3 6 0.000267746 0.000044615 -0.000306339 4 6 -0.000856489 -0.000264778 0.000100023 5 6 -0.000856391 0.000265613 0.000099830 6 6 0.000267771 -0.000044874 -0.000306015 7 1 0.000058398 -0.000009704 0.000078714 8 1 0.000058400 0.000009711 0.000078869 9 1 0.000021010 0.000002313 -0.000022073 10 1 0.000020441 -0.000007180 -0.000080200 11 1 -0.000208864 0.000150810 0.000342665 12 1 0.000064358 0.000154752 -0.000336530 13 1 -0.000208933 -0.000150691 0.000342515 14 1 0.000064272 -0.000154717 -0.000336674 15 1 0.000020420 0.000007101 -0.000080030 16 1 0.000020987 -0.000002334 -0.000022080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856489 RMS 0.000272091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000491 at pt 13 Maximum DWI gradient std dev = 0.188307072 at pt 138 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 9.97574 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569420 0.723941 -0.184034 2 6 0 1.568700 -0.725461 -0.183936 3 6 0 0.740617 -1.505071 0.515855 4 6 0 -2.201110 -0.662160 -0.342581 5 6 0 -2.200591 0.664177 -0.342388 6 6 0 0.742117 1.504469 0.515654 7 1 0 2.340064 1.181309 -0.831102 8 1 0 2.338892 -1.183684 -0.830937 9 1 0 0.799175 -2.600340 0.471462 10 1 0 -0.049163 -1.108849 1.168451 11 1 0 -1.497883 -1.255163 -0.944993 12 1 0 -2.899154 -1.255878 0.263560 13 1 0 -1.496901 1.256804 -0.944632 14 1 0 -2.898168 1.258267 0.263925 15 1 0 -0.048049 1.109121 1.168314 16 1 0 0.801763 2.599673 0.471110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449402 0.000000 3 C 2.478962 1.335372 0.000000 4 C 4.020363 3.773678 3.178234 0.000000 5 C 3.773809 4.020417 3.754055 1.326338 0.000000 6 C 1.335372 2.478962 3.009540 3.754123 3.178342 7 H 1.105339 2.156294 3.404286 4.925373 4.596065 8 H 2.156294 1.105339 2.114620 4.595878 4.925462 9 H 3.474737 2.129996 1.097731 3.663458 4.507552 10 H 2.794306 2.143226 1.098466 2.667138 3.170946 11 H 3.728842 3.203704 2.684663 1.099583 2.130915 12 H 4.907971 4.521428 3.657005 1.098714 2.131144 13 H 3.203869 3.729067 3.842846 2.130915 1.099583 14 H 4.521672 4.908020 4.576053 2.131145 1.098714 15 H 2.143225 2.794306 2.807436 3.171106 2.667139 16 H 2.129996 3.474737 4.105443 4.507648 3.663611 6 7 8 9 10 6 C 0.000000 7 H 2.114620 0.000000 8 H 3.404286 2.364994 0.000000 9 H 4.105443 4.286243 2.464525 0.000000 10 H 2.807436 3.866710 3.115439 1.852031 0.000000 11 H 3.842741 4.547440 3.839135 3.015348 2.566484 12 H 4.576234 5.881120 5.351659 3.940614 2.993809 13 H 2.684581 3.839387 4.547770 4.706894 3.486743 14 H 3.657275 5.352017 5.881211 5.348109 3.812903 15 H 1.098466 3.115439 3.866710 3.868267 2.217970 16 H 1.097731 2.464525 4.286244 5.200014 3.868268 11 12 13 14 15 11 H 0.000000 12 H 1.850448 0.000000 13 H 2.511967 3.120835 0.000000 14 H 3.120835 2.514145 1.850449 0.000000 15 H 3.486821 3.813213 2.566227 2.993884 0.000000 16 H 4.706749 5.348377 3.015208 3.941038 1.852031 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2935727 2.1158513 1.5467721 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9132455456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000403 0.000000 -0.000083 Rot= 1.000000 0.000000 0.000291 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(RAM1) = 0.764088378550E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.02D-08 Max=4.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.58D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.54D-09 Max=7.78D-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 0.000600093 0.000033362 0.000200040 2 6 0.000600282 -0.000033971 0.000200277 3 6 0.000287046 0.000038102 -0.000260708 4 6 -0.000845593 -0.000260491 0.000077305 5 6 -0.000845508 0.000261322 0.000077111 6 6 0.000287066 -0.000038378 -0.000260380 7 1 0.000055365 -0.000007860 0.000067426 8 1 0.000055366 0.000007866 0.000067580 9 1 0.000022530 0.000001979 -0.000019092 10 1 0.000021673 -0.000005296 -0.000066694 11 1 -0.000221656 0.000147618 0.000324739 12 1 0.000080484 0.000152813 -0.000323209 13 1 -0.000221716 -0.000147476 0.000324595 14 1 0.000080410 -0.000152809 -0.000323359 15 1 0.000021652 0.000005221 -0.000066529 16 1 0.000022506 -0.000002002 -0.000019101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845593 RMS 0.000263495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 13 Maximum DWI gradient std dev = 0.195483121 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.22512 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581095 0.723945 -0.180719 2 6 0 1.580379 -0.725476 -0.180617 3 6 0 0.746020 -1.505038 0.511685 4 6 0 -2.217357 -0.662139 -0.341504 5 6 0 -2.216838 0.664173 -0.341317 6 6 0 0.747522 1.504429 0.511490 7 1 0 2.357281 1.181312 -0.821118 8 1 0 2.356126 -1.183700 -0.820935 9 1 0 0.804557 -2.600313 0.467422 10 1 0 -0.048856 -1.108755 1.158039 11 1 0 -1.493620 -1.255056 -0.919311 12 1 0 -2.936257 -1.255887 0.239672 13 1 0 -1.492639 1.256684 -0.918962 14 1 0 -2.935273 1.258320 0.240025 15 1 0 -0.047727 1.109022 1.157922 16 1 0 0.807138 2.599639 0.467070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449421 0.000000 3 C 2.478939 1.335348 0.000000 4 C 4.046643 3.801670 3.196876 0.000000 5 C 3.801797 4.046703 3.769830 1.326312 0.000000 6 C 1.335348 2.478939 3.009468 3.769897 3.196989 7 H 1.105333 2.156307 3.404263 4.955366 4.628197 8 H 2.156307 1.105333 2.114610 4.628027 4.955469 9 H 3.474736 2.129992 1.097730 3.680060 4.521035 10 H 2.794245 2.143200 1.098472 2.674040 3.176710 11 H 3.730393 3.205557 2.669500 1.099639 2.130859 12 H 4.950043 4.567054 3.700707 1.098689 2.131136 13 H 3.205722 3.730624 3.832161 2.130858 1.099640 14 H 4.567292 4.950101 4.611059 2.131136 1.098689 15 H 2.143200 2.794244 2.807307 3.176883 2.674070 16 H 2.129992 3.474736 4.105375 4.521124 3.680211 6 7 8 9 10 6 C 0.000000 7 H 2.114610 0.000000 8 H 3.404263 2.365013 0.000000 9 H 4.105375 4.286254 2.464553 0.000000 10 H 2.807308 3.866648 3.115428 1.852029 0.000000 11 H 3.832058 4.557957 3.851664 3.002393 2.534586 12 H 4.611231 5.923408 5.398094 3.981588 3.033501 13 H 2.669437 3.851901 4.558298 4.698468 3.463199 14 H 3.700978 5.398433 5.923513 5.378391 3.844112 15 H 1.098472 3.115428 3.866648 3.868119 2.217778 16 H 1.097730 2.464553 4.286254 5.199953 3.868120 11 12 13 14 15 11 H 0.000000 12 H 1.850525 0.000000 13 H 2.511740 3.120813 0.000000 14 H 3.120814 2.514206 1.850526 0.000000 15 H 3.463289 3.844422 2.534368 3.033603 0.000000 16 H 4.698320 5.378643 3.002264 3.982001 1.852029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3070872 2.0893499 1.5308822 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7645167624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000402 0.000000 -0.000080 Rot= 1.000000 0.000000 0.000271 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(RAM1) = 0.762670620608E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.73D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.00D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.53D-09 Max=7.69D-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 0.000567419 0.000026482 0.000176057 2 6 0.000567608 -0.000027057 0.000176286 3 6 0.000303892 0.000031630 -0.000214355 4 6 -0.000833013 -0.000248102 0.000053610 5 6 -0.000832915 0.000248928 0.000053429 6 6 0.000303896 -0.000031927 -0.000214052 7 1 0.000052545 -0.000006114 0.000056433 8 1 0.000052545 0.000006119 0.000056576 9 1 0.000024024 0.000001667 -0.000015850 10 1 0.000022655 -0.000003721 -0.000054070 11 1 -0.000226105 0.000139999 0.000299193 12 1 0.000088517 0.000145881 -0.000301203 13 1 -0.000226159 -0.000139849 0.000299067 14 1 0.000088454 -0.000145894 -0.000301344 15 1 0.000022634 0.000003651 -0.000053920 16 1 0.000024001 -0.000001693 -0.000015858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833013 RMS 0.000253464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000434 at pt 11 Maximum DWI gradient std dev = 0.196998008 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 10.47450 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592628 0.723949 -0.177645 2 6 0 1.591917 -0.725490 -0.177539 3 6 0 0.752081 -1.504983 0.508143 4 6 0 -2.234127 -0.662118 -0.340827 5 6 0 -2.233608 0.664168 -0.340647 6 6 0 0.753583 1.504367 0.507953 7 1 0 2.373601 1.181329 -0.812178 8 1 0 2.372464 -1.183729 -0.811976 9 1 0 0.810540 -2.600264 0.463969 10 1 0 -0.047136 -1.108617 1.149073 11 1 0 -1.491406 -1.254966 -0.894174 12 1 0 -2.972360 -1.255883 0.215507 13 1 0 -1.490425 1.256584 -0.893836 14 1 0 -2.971376 1.258359 0.215849 15 1 0 -0.045994 1.108879 1.148976 16 1 0 0.813114 2.599583 0.463616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449439 0.000000 3 C 2.478903 1.335325 0.000000 4 C 4.073311 3.830051 3.216925 0.000000 5 C 3.830173 4.073376 3.786819 1.326287 0.000000 6 C 1.335325 2.478903 3.009350 3.786885 3.217043 7 H 1.105326 2.156329 3.404239 4.985140 4.660061 8 H 2.156329 1.105327 2.114606 4.659907 4.985255 9 H 3.474726 2.129991 1.097729 3.697851 4.535500 10 H 2.794156 2.143170 1.098474 2.683671 3.184759 11 H 3.733735 3.209484 2.657486 1.099680 2.130805 12 H 4.991334 4.611770 3.744215 1.098659 2.131117 13 H 3.209649 3.733969 3.823693 2.130805 1.099680 14 H 4.612002 4.991398 4.646034 2.131117 1.098659 15 H 2.143170 2.794155 2.807110 3.184944 2.683729 16 H 2.129991 3.474726 4.105261 4.535582 3.697997 6 7 8 9 10 6 C 0.000000 7 H 2.114606 0.000000 8 H 3.404239 2.365058 0.000000 9 H 4.105261 4.286275 2.464592 0.000000 10 H 2.807111 3.866565 3.115416 1.852022 0.000000 11 H 3.823591 4.569522 3.865400 2.992212 2.506429 12 H 4.646198 5.964515 5.443167 4.022366 3.074112 13 H 2.657439 3.865621 4.569873 4.691839 3.442490 14 H 3.744485 5.443487 5.964633 5.408644 3.876166 15 H 1.098473 3.115415 3.866564 3.867897 2.217497 16 H 1.097729 2.464592 4.286275 5.199848 3.867898 11 12 13 14 15 11 H 0.000000 12 H 1.850572 0.000000 13 H 2.511550 3.120779 0.000000 14 H 3.120780 2.514243 1.850573 0.000000 15 H 3.442592 3.876478 2.506248 3.074237 0.000000 16 H 4.691689 5.408881 2.992091 4.022765 1.852021 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194439 2.0623751 1.5148776 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6076987043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000399 0.000000 -0.000075 Rot= 1.000000 0.000000 0.000249 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(RAM1) = 0.761322486106E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.52D-09 Max=7.61D-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 0.000535202 0.000020214 0.000152964 2 6 0.000535388 -0.000020749 0.000153179 3 6 0.000315981 0.000025699 -0.000171198 4 6 -0.000815980 -0.000232344 0.000031654 5 6 -0.000815847 0.000233157 0.000031500 6 6 0.000315964 -0.000026015 -0.000170933 7 1 0.000049788 -0.000004585 0.000046400 8 1 0.000049793 0.000004585 0.000046528 9 1 0.000025206 0.000001388 -0.000012715 10 1 0.000023356 -0.000002484 -0.000042914 11 1 -0.000224956 0.000130750 0.000271989 12 1 0.000091322 0.000136691 -0.000276355 13 1 -0.000225007 -0.000130603 0.000271885 14 1 0.000091268 -0.000136708 -0.000276478 15 1 0.000023340 0.000002420 -0.000042782 16 1 0.000025182 -0.000001415 -0.000012724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815980 RMS 0.000242724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000387 at pt 61 Maximum DWI gradient std dev = 0.194711613 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 10.72388 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603997 0.723952 -0.174823 2 6 0 1.603290 -0.725503 -0.174713 3 6 0 0.758736 -1.504908 0.505211 4 6 0 -2.251335 -0.662097 -0.340527 5 6 0 -2.250816 0.664165 -0.340352 6 6 0 0.760238 1.504283 0.505027 7 1 0 2.389048 1.181357 -0.804275 8 1 0 2.387927 -1.183768 -0.804055 9 1 0 0.817079 -2.600196 0.461103 10 1 0 -0.044126 -1.108444 1.141501 11 1 0 -1.491036 -1.254891 -0.869590 12 1 0 -3.007471 -1.255870 0.191155 13 1 0 -1.490053 1.256501 -0.869261 14 1 0 -3.006486 1.258389 0.191488 15 1 0 -0.042971 1.108699 1.141424 16 1 0 0.819646 2.599507 0.460748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449455 0.000000 3 C 2.478856 1.335305 0.000000 4 C 4.100265 3.858711 3.238230 0.000000 5 C 3.858828 4.100335 3.804899 1.326262 0.000000 6 C 1.335305 2.478856 3.009191 3.804963 3.238350 7 H 1.105320 2.156357 3.404216 5.014633 4.691593 8 H 2.156357 1.105320 2.114609 4.691455 5.014759 9 H 3.474709 2.129992 1.097728 3.716719 4.550863 10 H 2.794046 2.143139 1.098470 2.695813 3.194919 11 H 3.738682 3.215269 2.648407 1.099712 2.130759 12 H 5.031826 4.655563 3.787475 1.098633 2.131093 13 H 3.215430 3.738918 3.817277 2.130758 1.099712 14 H 4.655788 5.031895 4.680933 2.131094 1.098633 15 H 2.143138 2.794045 2.806856 3.195116 2.695894 16 H 2.129992 3.474709 4.105108 4.550937 3.716860 6 7 8 9 10 6 C 0.000000 7 H 2.114609 0.000000 8 H 3.404216 2.365125 0.000000 9 H 4.105108 4.286305 2.464641 0.000000 10 H 2.806857 3.866467 3.115404 1.852010 0.000000 11 H 3.817178 4.581988 3.880168 2.984624 2.481830 12 H 4.681089 6.004446 5.486890 4.062914 3.115495 13 H 2.648372 3.880373 4.582346 4.686879 3.424446 14 H 3.787741 5.487191 6.004576 5.438844 3.908964 15 H 1.098469 3.115404 3.866466 3.867612 2.217143 16 H 1.097728 2.464642 4.286305 5.199704 3.867613 11 12 13 14 15 11 H 0.000000 12 H 1.850610 0.000000 13 H 2.511392 3.120745 0.000000 14 H 3.120745 2.514259 1.850611 0.000000 15 H 3.424561 3.909278 2.481681 3.115639 0.000000 16 H 4.686729 5.439066 2.984509 4.063297 1.852009 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3306440 2.0351114 1.4988372 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4439031786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000394 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.760041153205E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.98D-08 Max=4.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.54D-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 0.000503289 0.000014913 0.000131567 2 6 0.000503473 -0.000015407 0.000131768 3 6 0.000322640 0.000020562 -0.000133380 4 6 -0.000793516 -0.000217968 0.000013136 5 6 -0.000793336 0.000218758 0.000013018 6 6 0.000322604 -0.000020890 -0.000133156 7 1 0.000046975 -0.000003320 0.000037633 8 1 0.000046984 0.000003316 0.000037746 9 1 0.000025936 0.000001145 -0.000009936 10 1 0.000023805 -0.000001542 -0.000033371 11 1 -0.000222251 0.000122540 0.000247910 12 1 0.000093024 0.000128107 -0.000253729 13 1 -0.000222303 -0.000122403 0.000247829 14 1 0.000092973 -0.000128122 -0.000253829 15 1 0.000023793 0.000001484 -0.000033257 16 1 0.000025911 -0.000001173 -0.000009948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793516 RMS 0.000232021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.191756631 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.97327 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615169 0.723955 -0.172258 2 6 0 1.614468 -0.725516 -0.172143 3 6 0 0.765899 -1.504817 0.502849 4 6 0 -2.268870 -0.662077 -0.340558 5 6 0 -2.268348 0.664161 -0.340387 6 6 0 0.767401 1.504184 0.502668 7 1 0 2.403645 1.181394 -0.797379 8 1 0 2.402540 -1.183816 -0.797142 9 1 0 0.824093 -2.600113 0.458782 10 1 0 -0.039968 -1.108245 1.135246 11 1 0 -1.492165 -1.254826 -0.845352 12 1 0 -3.041695 -1.255851 0.166519 13 1 0 -1.491178 1.256430 -0.845030 14 1 0 -3.040707 1.258412 0.166844 15 1 0 -0.038802 1.108492 1.135187 16 1 0 0.826652 2.599417 0.458425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449471 0.000000 3 C 2.478801 1.335288 0.000000 4 C 4.127368 3.887505 3.260577 0.000000 5 C 3.887615 4.127441 3.823894 1.326239 0.000000 6 C 1.335288 2.478801 3.009001 3.823958 3.260698 7 H 1.105315 2.156392 3.404194 5.043755 4.722699 8 H 2.156392 1.105315 2.114619 4.722578 5.043892 9 H 3.474686 2.129994 1.097726 3.736489 4.566986 10 H 2.793922 2.143106 1.098461 2.710179 3.206961 11 H 3.744884 3.222506 2.641778 1.099745 2.130719 12 H 5.071567 4.698489 3.830518 1.098615 2.131072 13 H 3.222661 3.745120 3.812565 2.130719 1.099745 14 H 4.698703 5.071640 4.715780 2.131072 1.098615 15 H 2.143106 2.793922 2.806560 3.207170 2.710281 16 H 2.129994 3.474686 4.104924 4.567053 3.736622 6 7 8 9 10 6 C 0.000000 7 H 2.114618 0.000000 8 H 3.404193 2.365211 0.000000 9 H 4.104924 4.286341 2.464698 0.000000 10 H 2.806561 3.866359 3.115394 1.851992 0.000000 11 H 3.812471 4.595085 3.895650 2.979197 2.460311 12 H 4.715930 6.043260 5.529333 4.103264 3.157624 13 H 2.641752 3.895837 4.595447 4.683304 3.408694 14 H 3.830778 5.529613 6.043400 5.469015 3.942500 15 H 1.098461 3.115393 3.866358 3.867282 2.216737 16 H 1.097726 2.464698 4.286341 5.199531 3.867283 11 12 13 14 15 11 H 0.000000 12 H 1.850656 0.000000 13 H 2.511256 3.120719 0.000000 14 H 3.120719 2.514263 1.850657 0.000000 15 H 3.408823 3.942817 2.460192 3.157784 0.000000 16 H 4.683155 5.469224 2.979085 4.103630 1.851992 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3407536 2.0077814 1.4828545 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2748389172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000388 0.000000 -0.000061 Rot= 1.000000 0.000000 0.000211 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(RAM1) = 0.758823030055E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.96D-08 Max=4.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.15D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.47D-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 0.000471619 0.000010630 0.000112026 2 6 0.000471801 -0.000011084 0.000112215 3 6 0.000324480 0.000016228 -0.000101151 4 6 -0.000766184 -0.000208012 -0.000001530 5 6 -0.000765955 0.000208771 -0.000001612 6 6 0.000324431 -0.000016561 -0.000100967 7 1 0.000044045 -0.000002311 0.000030088 8 1 0.000044058 0.000002304 0.000030189 9 1 0.000026218 0.000000934 -0.000007592 10 1 0.000024056 -0.000000827 -0.000025276 11 1 -0.000221344 0.000116999 0.000229261 12 1 0.000096994 0.000122020 -0.000235997 13 1 -0.000221402 -0.000116874 0.000229201 14 1 0.000096941 -0.000122029 -0.000236073 15 1 0.000024049 0.000000774 -0.000025177 16 1 0.000026191 -0.000000963 -0.000007605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766184 RMS 0.000221857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000325 at pt 63 Maximum DWI gradient std dev = 0.191246435 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 11.22267 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.626113 0.723958 -0.169954 2 6 0 1.625416 -0.725528 -0.169835 3 6 0 0.773487 -1.504716 0.501013 4 6 0 -2.286618 -0.662057 -0.340874 5 6 0 -2.286093 0.664159 -0.340706 6 6 0 0.774988 1.504074 0.500836 7 1 0 2.417402 1.181439 -0.791469 8 1 0 2.416313 -1.183871 -0.791215 9 1 0 0.831499 -2.600021 0.456953 10 1 0 -0.034780 -1.108032 1.130246 11 1 0 -1.494435 -1.254768 -0.821146 12 1 0 -3.075161 -1.255830 0.141383 13 1 0 -1.493443 1.256364 -0.820829 14 1 0 -3.074167 1.258433 0.141701 15 1 0 -0.033604 1.108270 1.130205 16 1 0 0.834050 2.599316 0.456593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449485 0.000000 3 C 2.478740 1.335273 0.000000 4 C 4.154481 3.916285 3.283761 0.000000 5 C 3.916387 4.154555 3.843636 1.326217 0.000000 6 C 1.335273 2.478740 3.008791 3.843700 3.283880 7 H 1.105309 2.156430 3.404173 5.072407 4.753276 8 H 2.156430 1.105309 2.114632 4.753172 5.072553 9 H 3.474659 2.129998 1.097725 3.756978 4.583723 10 H 2.793791 2.143075 1.098448 2.726511 3.220679 11 H 3.751962 3.230754 2.637052 1.099782 2.130687 12 H 5.110622 4.740622 3.873418 1.098607 2.131055 13 H 3.230901 3.752195 3.809173 2.130686 1.099782 14 H 4.740825 5.110698 4.750635 2.131055 1.098607 15 H 2.143074 2.793790 2.806238 3.220901 2.726632 16 H 2.129998 3.474659 4.104719 4.583784 3.757102 6 7 8 9 10 6 C 0.000000 7 H 2.114632 0.000000 8 H 3.404173 2.365310 0.000000 9 H 4.104719 4.286383 2.464759 0.000000 10 H 2.806239 3.866246 3.115384 1.851970 0.000000 11 H 3.809084 4.608519 3.911504 2.975435 2.441322 12 H 4.750781 6.081014 5.570565 4.143480 3.200564 13 H 2.637031 3.911672 4.608884 4.680789 3.394813 14 H 3.873669 5.570822 6.081163 5.499207 3.976839 15 H 1.098447 3.115383 3.866245 3.866923 2.216302 16 H 1.097725 2.464759 4.286383 5.199338 3.866924 11 12 13 14 15 11 H 0.000000 12 H 1.850718 0.000000 13 H 2.511132 3.120705 0.000000 14 H 3.120706 2.514263 1.850719 0.000000 15 H 3.394959 3.977161 2.441228 3.200736 0.000000 16 H 4.680643 5.499403 2.975323 4.143825 1.851970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3498494 1.9805892 1.4670153 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1022451406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000380 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000196 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(RAM1) = 0.757664629711E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.70D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.95D-08 Max=4.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.50D-09 Max=7.40D-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 0.000440223 0.000007225 0.000094054 2 6 0.000440402 -0.000007641 0.000094235 3 6 0.000322668 0.000012566 -0.000073607 4 6 -0.000735284 -0.000203567 -0.000012827 5 6 -0.000735004 0.000204288 -0.000012873 6 6 0.000322611 -0.000012897 -0.000073454 7 1 0.000040996 -0.000001513 0.000023547 8 1 0.000041013 0.000001504 0.000023636 9 1 0.000026147 0.000000753 -0.000005625 10 1 0.000024177 -0.000000277 -0.000018342 11 1 -0.000224100 0.000114659 0.000216209 12 1 0.000105040 0.000119136 -0.000223584 13 1 -0.000224164 -0.000114542 0.000216166 14 1 0.000104980 -0.000119143 -0.000223641 15 1 0.000024174 0.000000229 -0.000018256 16 1 0.000026120 -0.000000782 -0.000005639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735284 RMS 0.000212510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000319 at pt 15 Maximum DWI gradient std dev = 0.194983968 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 11.47209 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.636791 0.723960 -0.167921 2 6 0 1.636099 -0.725539 -0.167798 3 6 0 0.781436 -1.504609 0.499675 4 6 0 -2.304482 -0.662038 -0.341437 5 6 0 -2.303954 0.664157 -0.341270 6 6 0 0.782936 1.503959 0.499501 7 1 0 2.430308 1.181488 -0.786547 8 1 0 2.429234 -1.183930 -0.786275 9 1 0 0.839229 -2.599923 0.455576 10 1 0 -0.028643 -1.107813 1.126472 11 1 0 -1.497547 -1.254710 -0.796641 12 1 0 -3.107972 -1.255810 0.115490 13 1 0 -1.496548 1.256300 -0.796327 14 1 0 -3.106971 1.258454 0.115804 15 1 0 -0.027457 1.108042 1.126448 16 1 0 0.841771 2.599210 0.455213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449499 0.000000 3 C 2.478676 1.335260 0.000000 4 C 4.181475 3.944916 3.307609 0.000000 5 C 3.945009 4.181551 3.863983 1.326196 0.000000 6 C 1.335260 2.478676 3.008568 3.864048 3.307726 7 H 1.105305 2.156472 3.404154 5.100485 4.783214 8 H 2.156472 1.105305 2.114649 4.783128 5.100639 9 H 3.474630 2.130003 1.097724 3.778034 4.600955 10 H 2.793656 2.143043 1.098431 2.744615 3.235921 11 H 3.759588 3.239631 2.633751 1.099824 2.130659 12 H 5.149037 4.782013 3.916247 1.098610 2.131044 13 H 3.239768 3.759815 3.806764 2.130658 1.099824 14 H 4.782203 5.149114 4.785560 2.131044 1.098609 15 H 2.143043 2.793656 2.805904 3.236156 2.744752 16 H 2.130004 3.474630 4.104503 4.601010 3.778147 6 7 8 9 10 6 C 0.000000 7 H 2.114649 0.000000 8 H 3.404154 2.365418 0.000000 9 H 4.104503 4.286429 2.464822 0.000000 10 H 2.805905 3.866132 3.115374 1.851944 0.000000 11 H 3.806684 4.622035 3.927433 2.972906 2.424381 12 H 4.785703 6.117731 5.610615 4.183622 3.244419 13 H 2.633733 3.927580 4.622401 4.679057 3.382444 14 H 3.916487 5.610848 6.117888 5.529468 4.012078 15 H 1.098430 3.115373 3.866132 3.866551 2.215855 16 H 1.097724 2.464822 4.286429 5.199133 3.866552 11 12 13 14 15 11 H 0.000000 12 H 1.850797 0.000000 13 H 2.511010 3.120704 0.000000 14 H 3.120704 2.514264 1.850798 0.000000 15 H 3.382607 4.012406 2.424308 3.244600 0.000000 16 H 4.678915 5.529652 2.972792 4.183944 1.851944 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3579838 1.9536985 1.4513911 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9276007607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000371 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000184 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(RAM1) = 0.756562729601E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.94D-08 Max=4.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.34D-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 0.000409173 0.000004519 0.000077277 2 6 0.000409350 -0.000004896 0.000077454 3 6 0.000318377 0.000009466 -0.000049553 4 6 -0.000702143 -0.000204427 -0.000021550 5 6 -0.000701818 0.000205109 -0.000021566 6 6 0.000318319 -0.000009791 -0.000049423 7 1 0.000037821 -0.000000885 0.000017770 8 1 0.000037844 0.000000874 0.000017851 9 1 0.000025829 0.000000598 -0.000003937 10 1 0.000024259 0.000000143 -0.000012311 11 1 -0.000231140 0.000115359 0.000207763 12 1 0.000117672 0.000119371 -0.000215641 13 1 -0.000231214 -0.000115247 0.000207734 14 1 0.000117604 -0.000119379 -0.000215682 15 1 0.000024263 -0.000000186 -0.000012234 16 1 0.000025803 -0.000000627 -0.000003952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702143 RMS 0.000204147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000323 at pt 15 Maximum DWI gradient std dev = 0.203853164 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.72151 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647166 0.723962 -0.166177 2 6 0 1.646479 -0.725549 -0.166050 3 6 0 0.789700 -1.504500 0.498824 4 6 0 -2.322381 -0.662020 -0.342219 5 6 0 -2.321848 0.664157 -0.342054 6 6 0 0.791199 1.503841 0.498654 7 1 0 2.442329 1.181541 -0.782640 8 1 0 2.441271 -1.183991 -0.782350 9 1 0 0.847232 -2.599823 0.454630 10 1 0 -0.021603 -1.107594 1.123930 11 1 0 -1.501290 -1.254651 -0.771541 12 1 0 -3.140182 -1.255793 0.088595 13 1 0 -1.500281 1.256234 -0.771229 14 1 0 -3.139173 1.258479 0.088907 15 1 0 -0.020407 1.107814 1.123923 16 1 0 0.849765 2.599101 0.454262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449511 0.000000 3 C 2.478612 1.335250 0.000000 4 C 4.208235 3.973276 3.331993 0.000000 5 C 3.973360 4.208311 3.884827 1.326177 0.000000 6 C 1.335250 2.478612 3.008341 3.884894 3.332105 7 H 1.105300 2.156514 3.404137 5.127879 4.812399 8 H 2.156514 1.105300 2.114668 4.812333 5.128042 9 H 3.474599 2.130010 1.097723 3.799538 4.618586 10 H 2.793522 2.143013 1.098410 2.764364 3.252590 11 H 3.767512 3.248849 2.631518 1.099872 2.130633 12 H 5.186814 4.822668 3.959055 1.098620 2.131041 13 H 3.248973 3.767732 3.805089 2.130633 1.099872 14 H 4.822843 5.186891 4.820594 2.131041 1.098620 15 H 2.143013 2.793521 2.805567 3.252840 2.764517 16 H 2.130010 3.474599 4.104283 4.618636 3.799639 6 7 8 9 10 6 C 0.000000 7 H 2.114668 0.000000 8 H 3.404137 2.365532 0.000000 9 H 4.104283 4.286477 2.464886 0.000000 10 H 2.805568 3.866020 3.115364 1.851914 0.000000 11 H 3.805020 4.635438 3.943209 2.971285 2.409131 12 H 4.820735 6.153379 5.649453 4.223727 3.289288 13 H 2.631500 3.943334 4.635802 4.677897 3.371321 14 H 3.959283 5.649661 6.153544 5.559826 4.048310 15 H 1.098410 3.115363 3.866020 3.866177 2.215409 16 H 1.097723 2.464886 4.286477 5.198925 3.866178 11 12 13 14 15 11 H 0.000000 12 H 1.850893 0.000000 13 H 2.510885 3.120713 0.000000 14 H 3.120714 2.514272 1.850893 0.000000 15 H 3.371504 4.048647 2.409078 3.289477 0.000000 16 H 4.677762 5.560000 2.971168 4.224024 1.851913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3651726 1.9272347 1.4360401 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7520633685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000360 0.000000 -0.000036 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(RAM1) = 0.755514294139E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.28D-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 0.000378507 0.000002386 0.000061394 2 6 0.000378685 -0.000002729 0.000061571 3 6 0.000312529 0.000006884 -0.000027992 4 6 -0.000667774 -0.000209888 -0.000028431 5 6 -0.000667401 0.000210527 -0.000028413 6 6 0.000312473 -0.000007198 -0.000027881 7 1 0.000034505 -0.000000403 0.000012602 8 1 0.000034533 0.000000391 0.000012677 9 1 0.000025353 0.000000470 -0.000002435 10 1 0.000024398 0.000000444 -0.000007023 11 1 -0.000242412 0.000118672 0.000202596 12 1 0.000134722 0.000122310 -0.000210903 13 1 -0.000242497 -0.000118563 0.000202576 14 1 0.000134643 -0.000122321 -0.000210932 15 1 0.000024409 -0.000000482 -0.000006955 16 1 0.000025327 -0.000000498 -0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667774 RMS 0.000196893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000339 at pt 17 Maximum DWI gradient std dev = 0.217821622 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.97092 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657197 0.723963 -0.164742 2 6 0 1.656515 -0.725559 -0.164609 3 6 0 0.798249 -1.504392 0.498465 4 6 0 -2.340244 -0.662003 -0.343205 5 6 0 -2.339707 0.664156 -0.343040 6 6 0 0.799746 1.503724 0.498297 7 1 0 2.453417 1.181596 -0.779792 8 1 0 2.452376 -1.184053 -0.779483 9 1 0 0.855474 -2.599723 0.454112 10 1 0 -0.013681 -1.107381 1.122649 11 1 0 -1.505527 -1.254587 -0.745605 12 1 0 -3.171787 -1.255782 0.060484 13 1 0 -1.504507 1.256162 -0.745293 14 1 0 -3.170768 1.258509 0.060796 15 1 0 -0.012475 1.107591 1.122659 16 1 0 0.857998 2.598993 0.453739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449522 0.000000 3 C 2.478548 1.335241 0.000000 4 C 4.234653 4.001253 3.356809 0.000000 5 C 4.001326 4.234730 3.906084 1.326159 0.000000 6 C 1.335241 2.478548 3.008116 3.906154 3.356916 7 H 1.105297 2.156558 3.404123 5.154479 4.840716 8 H 2.156558 1.105297 2.114688 4.840670 5.154650 9 H 3.474569 2.130017 1.097722 3.821399 4.636544 10 H 2.793391 2.142984 1.098387 2.785675 3.270624 11 H 3.775564 3.258210 2.630113 1.099925 2.130608 12 H 5.223907 4.862541 4.001852 1.098637 2.131045 13 H 3.258320 3.775775 3.803982 2.130608 1.099926 14 H 4.862700 5.223983 4.855746 2.131045 1.098637 15 H 2.142983 2.793390 2.805235 3.270892 2.785842 16 H 2.130017 3.474569 4.104063 4.636590 3.821487 6 7 8 9 10 6 C 0.000000 7 H 2.114688 0.000000 8 H 3.404123 2.365650 0.000000 9 H 4.104063 4.286527 2.464949 0.000000 10 H 2.805236 3.865911 3.115353 1.851880 0.000000 11 H 3.803926 4.648590 3.958676 2.970360 2.395339 12 H 4.855886 6.187875 5.686994 4.263796 3.335244 13 H 2.630093 3.958777 4.648951 4.677172 3.361266 14 H 4.002064 5.687175 6.188047 5.590285 4.085604 15 H 1.098386 3.115352 3.865911 3.865808 2.214972 16 H 1.097722 2.464949 4.286527 5.198717 3.865808 11 12 13 14 15 11 H 0.000000 12 H 1.851002 0.000000 13 H 2.510749 3.120731 0.000000 14 H 3.120732 2.514292 1.851002 0.000000 15 H 3.361473 4.085952 2.395304 3.335437 0.000000 16 H 4.677045 5.590448 2.970236 4.264065 1.851879 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3713997 1.9012947 1.4210114 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5765264655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000348 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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(RAM1) = 0.754516440426E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.24D-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 0.000348236 0.000000802 0.000046282 2 6 0.000348419 -0.000001110 0.000046467 3 6 0.000305708 0.000004850 -0.000008344 4 6 -0.000632800 -0.000219141 -0.000033974 5 6 -0.000632379 0.000219737 -0.000033925 6 6 0.000305662 -0.000005153 -0.000008241 7 1 0.000030998 -0.000000064 0.000007977 8 1 0.000031036 0.000000050 0.000008051 9 1 0.000024775 0.000000373 -0.000001053 10 1 0.000024696 0.000000621 -0.000002416 11 1 -0.000257585 0.000124135 0.000199435 12 1 0.000155775 0.000127481 -0.000208121 13 1 -0.000257685 -0.000124027 0.000199424 14 1 0.000155680 -0.000127499 -0.000208138 15 1 0.000024718 -0.000000654 -0.000002351 16 1 0.000024746 -0.000000401 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632800 RMS 0.000190845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000362 at pt 17 Maximum DWI gradient std dev = 0.236618816 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.22034 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.666841 0.723964 -0.163637 2 6 0 1.666165 -0.725568 -0.163499 3 6 0 0.807056 -1.504285 0.498606 4 6 0 -2.358009 -0.661987 -0.344384 5 6 0 -2.357465 0.664156 -0.344218 6 6 0 0.808553 1.503608 0.498440 7 1 0 2.463513 1.181652 -0.778055 8 1 0 2.462491 -1.184116 -0.777725 9 1 0 0.863932 -2.599625 0.454030 10 1 0 -0.004889 -1.107176 1.122662 11 1 0 -1.510189 -1.254516 -0.718645 12 1 0 -3.202732 -1.255778 0.030988 13 1 0 -1.509157 1.256082 -0.718331 14 1 0 -3.201700 1.258547 0.031302 15 1 0 -0.003671 1.107375 1.122692 16 1 0 0.866446 2.598886 0.453651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449533 0.000000 3 C 2.478486 1.335234 0.000000 4 C 4.260628 4.028739 3.381972 0.000000 5 C 4.028800 4.260703 3.927682 1.326143 0.000000 6 C 1.335234 2.478486 3.007894 3.927756 3.382074 7 H 1.105294 2.156602 3.404111 5.180169 4.868044 8 H 2.156602 1.105294 2.114709 4.868021 5.180349 9 H 3.474539 2.130026 1.097721 3.843542 4.654769 10 H 2.793264 2.142955 1.098361 2.808486 3.289980 11 H 3.783641 3.267598 2.629393 1.099983 2.130581 12 H 5.260229 4.901541 4.044604 1.098658 2.131057 13 H 3.267690 3.783840 3.803342 2.130581 1.099983 14 H 4.901681 5.260302 4.890986 2.131057 1.098658 15 H 2.142955 2.793263 2.804912 3.290268 2.808668 16 H 2.130026 3.474539 4.103848 4.654811 3.843615 6 7 8 9 10 6 C 0.000000 7 H 2.114709 0.000000 8 H 3.404111 2.365768 0.000000 9 H 4.103848 4.286578 2.465011 0.000000 10 H 2.804912 3.865808 3.115342 1.851844 0.000000 11 H 3.803303 4.661411 3.973742 2.970006 2.382866 12 H 4.891128 6.221090 5.723103 4.303795 3.382312 13 H 2.629369 3.973816 4.661768 4.676801 3.352174 14 H 4.044799 5.723252 6.221269 5.620815 4.123993 15 H 1.098361 3.115342 3.865808 3.865449 2.214551 16 H 1.097721 2.465011 4.286578 5.198512 3.865449 11 12 13 14 15 11 H 0.000000 12 H 1.851123 0.000000 13 H 2.510599 3.120756 0.000000 14 H 3.120756 2.514326 1.851123 0.000000 15 H 3.352410 4.124355 2.382849 3.382511 0.000000 16 H 4.676685 5.620969 2.969874 4.304033 1.851843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766277 1.8759574 1.4063488 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4017039803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2_IRC.chk" B after Tr= -0.000334 0.000000 -0.000017 Rot= 1.000000 0.000000 0.000158 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(RAM1) = 0.753566510302E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.19D-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 0.000318353 -0.000000208 0.000031991 2 6 0.000318540 -0.000000065 0.000032182 3 6 0.000298212 0.000003455 0.000009601 4 6 -0.000597515 -0.000231464 -0.000038450 5 6 -0.000597043 0.000232015 -0.000038381 6 6 0.000298173 -0.000003747 0.000009694 7 1 0.000027256 0.000000124 0.000003926 8 1 0.000027298 -0.000000139 0.000003990 9 1 0.000024120 0.000000311 0.000000239 10 1 0.000025232 0.000000661 0.000001496 11 1 -0.000276243 0.000131338 0.000197173 12 1 0.000180372 0.000134464 -0.000206198 13 1 -0.000276363 -0.000131230 0.000197172 14 1 0.000180257 -0.000134488 -0.000206205 15 1 0.000025260 -0.000000690 0.000001549 16 1 0.000024093 -0.000000338 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597515 RMS 0.000186071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000395 at pt 19 Maximum DWI gradient std dev = 0.259841541 at pt 135 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.46975 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03630 -12.46975 2 -0.03620 -12.22034 3 -0.03610 -11.97092 4 -0.03600 -11.72151 5 -0.03589 -11.47209 6 -0.03577 -11.22267 7 -0.03565 -10.97327 8 -0.03552 -10.72388 9 -0.03539 -10.47450 10 -0.03525 -10.22512 11 -0.03510 -9.97574 12 -0.03494 -9.72633 13 -0.03478 -9.47691 14 -0.03461 -9.22748 15 -0.03444 -8.97806 16 -0.03427 -8.72864 17 -0.03409 -8.47923 18 -0.03391 -8.22982 19 -0.03372 -7.98040 20 -0.03353 -7.73099 21 -0.03333 -7.48157 22 -0.03312 -7.23215 23 -0.03291 -6.98273 24 -0.03269 -6.73330 25 -0.03245 -6.48387 26 -0.03221 -6.23445 27 -0.03195 -5.98502 28 -0.03168 -5.73560 29 -0.03139 -5.48619 30 -0.03108 -5.23678 31 -0.03075 -4.98739 32 -0.03038 -4.73801 33 -0.02999 -4.48865 34 -0.02954 -4.23931 35 -0.02904 -3.98998 36 -0.02845 -3.74065 37 -0.02777 -3.49131 38 -0.02696 -3.24194 39 -0.02600 -2.99255 40 -0.02485 -2.74314 41 -0.02348 -2.49371 42 -0.02186 -2.24428 43 -0.01996 -1.99486 44 -0.01777 -1.74545 45 -0.01526 -1.49606 46 -0.01246 -1.24671 47 -0.00942 -0.99737 48 -0.00627 -0.74805 49 -0.00328 -0.49873 50 -0.00095 -0.24940 51 0.00000 0.00000 52 -0.00116 0.24947 53 -0.00472 0.49887 54 -0.01037 0.74827 55 -0.01758 0.99766 56 -0.02587 1.24706 57 -0.03493 1.49646 58 -0.04452 1.74586 59 -0.05448 1.99528 60 -0.06462 2.24470 61 -0.07475 2.49413 62 -0.08462 2.74356 63 -0.09392 2.99300 64 -0.10232 3.24242 65 -0.10941 3.49182 66 -0.11476 3.74107 67 -0.11805 3.98913 68 -0.11953 4.22773 69 -0.12040 4.47455 70 -0.12107 4.72391 71 -0.12159 4.97336 72 -0.12199 5.22281 73 -0.12228 5.47227 74 -0.12248 5.72173 75 -0.12260 5.97120 76 -0.12265 6.22071 -------------------------------------------------------------------------- Total number of points: 75 Total number of gradient calculations: 76 Total number of Hessian calculations: 76 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.666841 0.723964 -0.163637 2 6 0 1.666165 -0.725568 -0.163499 3 6 0 0.807056 -1.504285 0.498606 4 6 0 -2.358009 -0.661987 -0.344384 5 6 0 -2.357465 0.664156 -0.344218 6 6 0 0.808553 1.503608 0.498440 7 1 0 2.463513 1.181652 -0.778055 8 1 0 2.462491 -1.184116 -0.777725 9 1 0 0.863932 -2.599625 0.454030 10 1 0 -0.004889 -1.107176 1.122662 11 1 0 -1.510189 -1.254516 -0.718645 12 1 0 -3.202732 -1.255778 0.030988 13 1 0 -1.509157 1.256082 -0.718331 14 1 0 -3.201700 1.258547 0.031302 15 1 0 -0.003671 1.107375 1.122692 16 1 0 0.866446 2.598886 0.453651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449533 0.000000 3 C 2.478486 1.335234 0.000000 4 C 4.260628 4.028739 3.381972 0.000000 5 C 4.028800 4.260703 3.927682 1.326143 0.000000 6 C 1.335234 2.478486 3.007894 3.927756 3.382074 7 H 1.105294 2.156602 3.404111 5.180169 4.868044 8 H 2.156602 1.105294 2.114709 4.868021 5.180349 9 H 3.474539 2.130026 1.097721 3.843542 4.654769 10 H 2.793264 2.142955 1.098361 2.808486 3.289980 11 H 3.783641 3.267598 2.629393 1.099983 2.130581 12 H 5.260229 4.901541 4.044604 1.098658 2.131057 13 H 3.267690 3.783840 3.803342 2.130581 1.099983 14 H 4.901681 5.260302 4.890986 2.131057 1.098658 15 H 2.142955 2.793263 2.804912 3.290268 2.808668 16 H 2.130026 3.474539 4.103848 4.654811 3.843615 6 7 8 9 10 6 C 0.000000 7 H 2.114709 0.000000 8 H 3.404111 2.365768 0.000000 9 H 4.103848 4.286578 2.465011 0.000000 10 H 2.804912 3.865808 3.115342 1.851844 0.000000 11 H 3.803303 4.661411 3.973742 2.970006 2.382866 12 H 4.891128 6.221090 5.723103 4.303795 3.382312 13 H 2.629369 3.973816 4.661768 4.676801 3.352174 14 H 4.044799 5.723252 6.221269 5.620815 4.123993 15 H 1.098361 3.115342 3.865808 3.865449 2.214551 16 H 1.097721 2.465011 4.286578 5.198512 3.865449 11 12 13 14 15 11 H 0.000000 12 H 1.851123 0.000000 13 H 2.510599 3.120756 0.000000 14 H 3.120756 2.514326 1.851123 0.000000 15 H 3.352410 4.124355 2.382849 3.382511 0.000000 16 H 4.676685 5.620969 2.969874 4.304033 1.851843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766277 1.8759574 1.4063488 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32887 -1.21622 -1.12608 -0.88861 -0.80337 Alpha occ. eigenvalues -- -0.70016 -0.62035 -0.58047 -0.55022 -0.52274 Alpha occ. eigenvalues -- -0.51414 -0.44950 -0.44117 -0.43782 -0.43187 Alpha occ. eigenvalues -- -0.38560 -0.34333 Alpha virt. eigenvalues -- 0.01659 0.05383 0.08458 0.14470 0.14527 Alpha virt. eigenvalues -- 0.14935 0.15742 0.16322 0.16928 0.18716 Alpha virt. eigenvalues -- 0.18829 0.18935 0.20608 0.20790 0.21061 Alpha virt. eigenvalues -- 0.21432 0.21959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136790 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.211368 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.222205 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.222206 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.211369 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 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 0.880662 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.880662 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.887671 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.883351 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.885298 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892650 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.885300 0.000000 0.000000 0.000000 14 H 0.000000 0.892650 0.000000 0.000000 15 H 0.000000 0.000000 0.883353 0.000000 16 H 0.000000 0.000000 0.000000 0.887671 Mulliken charges: 1 1 C -0.136790 2 C -0.136793 3 C -0.211368 4 C -0.222205 5 C -0.222206 6 C -0.211369 7 H 0.119338 8 H 0.119338 9 H 0.112329 10 H 0.116649 11 H 0.114702 12 H 0.107350 13 H 0.114700 14 H 0.107350 15 H 0.116647 16 H 0.112329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017452 2 C -0.017455 3 C 0.017610 4 C -0.000153 5 C -0.000156 6 C 0.017607 APT charges: 1 1 C -0.136790 2 C -0.136793 3 C -0.211368 4 C -0.222205 5 C -0.222206 6 C -0.211369 7 H 0.119338 8 H 0.119338 9 H 0.112329 10 H 0.116649 11 H 0.114702 12 H 0.107350 13 H 0.114700 14 H 0.107350 15 H 0.116647 16 H 0.112329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017452 2 C -0.017455 3 C 0.017610 4 C -0.000153 5 C -0.000156 6 C 0.017607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0168 Y= 0.0000 Z= 0.0306 Tot= 0.0349 N-N= 1.314017039803D+02 E-N=-2.188041348677D+02 KE=-2.116754114641D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.744 0.011 56.941 -16.264 0.009 19.311 This type of calculation cannot be archived. I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 5 minutes 50.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 17:24:56 2016.