Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4188. 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 04-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butad iene_TS_IRC_both100.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) am1 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------------------- Ethene_Butadiene_TS_IRC_both100 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45285 0.69836 -0.25214 H 1.99409 1.25108 0.5301 H 1.295 1.24787 -1.19142 C 1.45908 -0.68452 -0.25209 H 1.30651 -1.23513 -1.19161 H 2.00678 -1.2319 0.52955 C -0.39143 1.41283 0.51203 H -0.09444 1.04772 1.50709 H -0.28561 2.49726 0.36952 C -1.25895 0.69239 -0.28671 H -1.84996 1.21295 -1.05728 C -1.25132 -0.70509 -0.28631 H -1.83676 -1.23238 -1.05655 C -0.37571 -1.41576 0.51233 H -0.08337 -1.04754 1.50765 H -0.25934 -2.49922 0.37029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452851 0.698363 -0.252143 2 1 0 1.994089 1.251083 0.530101 3 1 0 1.294995 1.247865 -1.191424 4 6 0 1.459075 -0.684518 -0.252086 5 1 0 1.306514 -1.235132 -1.191610 6 1 0 2.006780 -1.231900 0.529555 7 6 0 -0.391426 1.412827 0.512027 8 1 0 -0.094441 1.047716 1.507086 9 1 0 -0.285607 2.497264 0.369521 10 6 0 -1.258952 0.692393 -0.286707 11 1 0 -1.849965 1.212952 -1.057281 12 6 0 -1.251318 -0.705092 -0.286308 13 1 0 -1.836764 -1.232381 -1.056554 14 6 0 -0.375712 -1.415756 0.512328 15 1 0 -0.083368 -1.047544 1.507653 16 1 0 -0.259342 -2.499224 0.370287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100156 0.000000 3 H 1.099600 1.858060 0.000000 4 C 1.382896 2.155136 2.154851 0.000000 5 H 2.154627 3.101340 2.483024 1.099616 0.000000 6 H 2.154949 2.483016 3.101232 1.100259 1.858168 7 C 2.120324 2.391061 2.402702 2.899497 3.577299 8 H 2.368764 2.314695 3.041800 2.916974 3.802240 9 H 2.577740 2.603030 2.548695 3.681582 4.347730 10 C 2.712030 3.400233 2.765811 3.047090 3.334039 11 H 3.438261 4.159084 3.148013 3.898522 3.996813 12 C 3.046864 3.876314 3.334215 2.710687 2.764600 13 H 3.898258 4.833270 3.997215 3.436550 3.146179 14 C 2.897854 3.567675 3.576159 2.117895 2.401231 15 H 2.916340 3.248865 3.801816 2.368037 3.041871 16 H 3.680162 4.378161 4.346905 2.575551 2.547421 6 7 8 9 10 6 H 0.000000 7 C 3.570194 0.000000 8 H 3.250745 1.100750 0.000000 9 H 4.380332 1.098866 1.852509 0.000000 10 C 3.877395 1.381884 2.167957 2.153043 0.000000 11 H 4.834235 2.151746 3.112097 2.476375 1.101845 12 C 3.399758 2.421226 2.761696 3.408488 1.397506 13 H 4.157952 3.398025 3.847959 4.283693 2.152042 14 C 2.389637 2.828627 2.671583 3.916661 2.421335 15 H 2.315033 2.672003 2.095290 3.728527 2.762084 16 H 2.601304 3.916846 3.728310 4.996557 3.408414 11 12 13 14 15 11 H 0.000000 12 C 2.152132 0.000000 13 H 2.445369 1.101844 0.000000 14 C 3.398117 1.381864 2.151671 0.000000 15 H 3.848324 2.167874 3.111868 1.100780 0.000000 16 H 4.283490 2.152683 2.475687 1.098918 1.852550 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3764023 3.8585353 2.4540524 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1999156369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.111654901766 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=4.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.03D-04 Max=7.08D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.35D-04 Max=1.16D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.21D-07 Max=6.00D-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=1.68D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.25D-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 -1.17080 -1.10554 -0.89139 -0.80930 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58401 -0.53127 -0.51042 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45570 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32501 -0.32393 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10688 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212268 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895383 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891966 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892015 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895380 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890044 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897607 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164996 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878528 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165269 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878550 0.000000 0.000000 0.000000 14 C 0.000000 4.168984 0.000000 0.000000 15 H 0.000000 0.000000 0.890069 0.000000 16 H 0.000000 0.000000 0.000000 0.897674 Mulliken charges: 1 1 C -0.212268 2 H 0.104617 3 H 0.108034 4 C -0.211960 5 H 0.107985 6 H 0.104620 7 C -0.169308 8 H 0.109956 9 H 0.102393 10 C -0.164996 11 H 0.121472 12 C -0.165269 13 H 0.121450 14 C -0.168984 15 H 0.109931 16 H 0.102326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000383 4 C 0.000645 7 C 0.043041 10 C -0.043523 12 C -0.043819 14 C 0.043273 APT charges: 1 1 C -0.212268 2 H 0.104617 3 H 0.108034 4 C -0.211960 5 H 0.107985 6 H 0.104620 7 C -0.169308 8 H 0.109956 9 H 0.102393 10 C -0.164996 11 H 0.121472 12 C -0.165269 13 H 0.121450 14 C -0.168984 15 H 0.109931 16 H 0.102326 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000383 4 C 0.000645 7 C 0.043041 10 C -0.043523 12 C -0.043819 14 C 0.043273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5457 Y= 0.0019 Z= 0.1267 Tot= 0.5603 N-N= 1.421999156369D+02 E-N=-2.403673392516D+02 KE=-2.140092448384D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.355 -0.031 63.273 7.298 0.046 28.356 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096749 0.000059222 0.000023558 2 1 0.000045869 -0.000007689 0.000014022 3 1 -0.000008924 -0.000012296 -0.000015253 4 6 0.000056236 -0.000014773 0.000004365 5 1 0.000021569 -0.000007321 -0.000040011 6 1 0.000019897 0.000009372 -0.000009435 7 6 0.000005909 -0.000052355 -0.000072395 8 1 -0.000028160 -0.000007371 -0.000001730 9 1 0.000005805 0.000001193 -0.000000762 10 6 0.000067637 -0.000020427 0.000072061 11 1 0.000004001 -0.000003655 0.000004989 12 6 -0.000061026 0.000116612 -0.000054991 13 1 -0.000000198 -0.000001838 -0.000001115 14 6 -0.000053637 -0.000062707 0.000057851 15 1 -0.000014602 0.000010772 0.000000940 16 1 0.000036373 -0.000006739 0.000017907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116612 RMS 0.000039266 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 1.494726 0.691684 -0.254474 2 1 0 2.009265 1.254476 0.538719 3 1 0 1.309782 1.251142 -1.183053 4 6 0 1.500931 -0.677410 -0.254446 5 1 0 1.321348 -1.238258 -1.183247 6 1 0 2.021960 -1.235154 0.538207 7 6 0 -0.381380 1.417470 0.520134 8 1 0 -0.053857 1.043775 1.502499 9 1 0 -0.263171 2.500109 0.376008 10 6 0 -1.230782 0.697481 -0.280715 11 1 0 -1.817322 1.210438 -1.060121 12 6 0 -1.223096 -0.709902 -0.280314 13 1 0 -1.804147 -1.229538 -1.059409 14 6 0 -0.365675 -1.420327 0.520466 15 1 0 -0.042821 -1.043189 1.503085 16 1 0 -0.236845 -2.501854 0.376763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100291 0.000000 3 H 1.099753 1.858437 0.000000 4 C 1.369108 2.149348 2.148990 0.000000 5 H 2.148803 3.106786 2.489426 1.099760 0.000000 6 H 2.149191 2.489662 3.106702 1.100386 1.858566 7 C 2.155587 2.396267 2.405938 2.920888 3.585203 8 H 2.368339 2.286862 3.019056 2.909759 3.783133 9 H 2.599636 2.596544 2.542592 3.688652 4.349410 10 C 2.725640 3.388158 2.752311 3.058311 3.327915 11 H 3.447874 4.147408 3.129784 3.901779 3.982778 12 C 3.058050 3.870110 3.328077 2.724343 2.751117 13 H 3.901484 4.823530 3.983166 3.446208 3.127960 14 C 2.919283 3.577044 3.584115 2.153284 2.404545 15 H 2.909098 3.228052 3.782701 2.367674 3.019171 16 H 3.687205 4.379641 4.348570 2.597477 2.541313 6 7 8 9 10 6 H 0.000000 7 C 3.579495 0.000000 8 H 3.229922 1.100891 0.000000 9 H 4.381817 1.098569 1.853025 0.000000 10 C 3.871181 1.371578 2.164469 2.148726 0.000000 11 H 4.824486 2.145227 3.115222 2.478126 1.102102 12 C 3.387662 2.423822 2.760602 3.414145 1.407404 13 H 4.146264 3.394977 3.846406 4.283141 2.156041 14 C 2.394871 2.837840 2.670846 3.924436 2.423925 15 H 2.287174 2.671265 2.086993 3.724758 2.761001 16 H 2.594763 3.924608 3.724547 5.002033 3.414079 11 12 13 14 15 11 H 0.000000 12 C 2.156133 0.000000 13 H 2.440011 1.102103 0.000000 14 C 3.395064 1.371541 2.145136 0.000000 15 H 3.846780 2.164404 3.115024 1.100912 0.000000 16 H 4.282950 2.148380 2.477461 1.098612 1.853092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3623095 3.8231762 2.4374608 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0963941146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.049812 0.000243 0.007122 Rot= 1.000000 0.000000 0.000041 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) = 0.110708719809 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=3.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.41D-04 Max=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=1.01D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.80D-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=4.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.73D-08 Max=1.09D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 11 RMS=1.66D-08 Max=1.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.70D-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 0.010414014 -0.002773818 -0.004165974 2 1 -0.000596461 0.000020486 0.000076421 3 1 -0.000560655 0.000006490 0.000407092 4 6 0.010572245 0.002934983 -0.004203814 5 1 -0.000529496 -0.000031078 0.000382563 6 1 -0.000624913 -0.000024958 0.000053951 7 6 -0.010461317 0.003453259 0.003569065 8 1 0.000589404 -0.000083161 -0.000734721 9 1 -0.000344140 0.000172501 0.000214664 10 6 0.000615225 0.002690141 0.000963152 11 1 0.000324577 -0.000179485 -0.000307896 12 6 0.000514870 -0.002587192 0.000837707 13 1 0.000318890 0.000177803 -0.000314853 14 6 -0.010525051 -0.003688010 0.003722156 15 1 0.000602841 0.000093322 -0.000732257 16 1 -0.000310033 -0.000181284 0.000232745 ------------------------------------------------------------------- Cartesian Forces: Max 0.010572245 RMS 0.003429062 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 = 0.000017063 at pt 1 Maximum DWI gradient std dev = 0.027694425 at pt 22 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 0.24936 # 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 1.510732 0.686512 -0.260822 2 1 0 2.000552 1.256989 0.542120 3 1 0 1.299478 1.253543 -1.178871 4 6 0 1.517180 -0.671990 -0.260919 5 1 0 1.311581 -1.240763 -1.179201 6 1 0 2.013171 -1.237803 0.541590 7 6 0 -0.397732 1.422775 0.525132 8 1 0 -0.041881 1.040965 1.494011 9 1 0 -0.270292 2.503930 0.380100 10 6 0 -1.229700 0.701811 -0.279087 11 1 0 -1.812160 1.207777 -1.066264 12 6 0 -1.222069 -0.714199 -0.278765 13 1 0 -1.799092 -1.226778 -1.065665 14 6 0 -0.382234 -1.425913 0.525614 15 1 0 -0.030814 -1.040120 1.494564 16 1 0 -0.243664 -2.505792 0.381095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100038 0.000000 3 H 1.099530 1.858313 0.000000 4 C 1.358517 2.144640 2.144226 0.000000 5 H 2.144171 3.110690 2.494336 1.099553 0.000000 6 H 2.144597 2.494824 3.110651 1.100078 1.858322 7 C 2.191357 2.404068 2.410972 2.944963 3.594571 8 H 2.369743 2.263691 2.998121 2.905971 3.766192 9 H 2.624088 2.595736 2.541266 3.700328 4.353903 10 C 2.740536 3.378925 2.740577 3.071321 3.322937 11 H 3.458622 4.138369 3.114011 3.907251 3.970624 12 C 3.070914 3.865840 3.322709 2.739633 2.739970 13 H 3.906839 4.815742 3.970636 3.457321 3.112775 14 C 2.943491 3.588301 3.593453 2.189705 2.410328 15 H 2.904997 3.210967 3.765345 2.369289 2.998550 16 H 3.698752 4.384170 4.352859 2.622133 2.540395 6 7 8 9 10 6 H 0.000000 7 C 3.590460 0.000000 8 H 3.212962 1.100516 0.000000 9 H 4.386439 1.098258 1.852899 0.000000 10 C 3.866759 1.363352 2.160976 2.145374 0.000000 11 H 4.816556 2.139947 3.117166 2.479787 1.102229 12 C 3.378449 2.427435 2.759743 3.419991 1.416030 13 H 4.137238 3.393314 3.844788 4.283183 2.159252 14 C 2.402832 2.848731 2.671913 3.934129 2.427540 15 H 2.263871 2.672131 2.081115 3.722858 2.759980 16 H 2.593618 3.934224 3.722738 5.009793 3.420062 11 12 13 14 15 11 H 0.000000 12 C 2.159248 0.000000 13 H 2.434590 1.102227 0.000000 14 C 3.393389 1.363410 2.139933 0.000000 15 H 3.845007 2.161021 3.117118 1.100544 0.000000 16 H 4.283179 2.145343 2.479586 1.098283 1.852920 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3435683 3.7830012 2.4179814 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9497076357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000352 0.000000 -0.000125 Rot= 1.000000 0.000001 0.000035 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108381753655 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.83D-04 Max=5.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.86D-05 Max=8.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.59D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.37D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=6.63D-08 Max=7.44D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.25D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.52D-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 0.016560393 -0.003888753 -0.006585441 2 1 -0.000730890 0.000119810 0.000129033 3 1 -0.000736049 0.000092103 0.000483550 4 6 0.016645250 0.004093253 -0.006635208 5 1 -0.000724645 -0.000098288 0.000477038 6 1 -0.000730681 -0.000122873 0.000126535 7 6 -0.016235888 0.005786619 0.005782202 8 1 0.000875167 -0.000104329 -0.000901826 9 1 -0.000741190 0.000364597 0.000419176 10 6 0.000558393 0.003597189 0.001171119 11 1 0.000430898 -0.000252857 -0.000492412 12 6 0.000574921 -0.003607367 0.001167210 13 1 0.000426641 0.000259773 -0.000495470 14 6 -0.016303206 -0.005982916 0.005838548 15 1 0.000869471 0.000115469 -0.000907480 16 1 -0.000738586 -0.000371430 0.000423424 ------------------------------------------------------------------- Cartesian Forces: Max 0.016645250 RMS 0.005351557 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 = 0.000017144 at pt 19 Maximum DWI gradient std dev = 0.020621515 at pt 25 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 = 0.24929 NET REACTION COORDINATE UP TO THIS POINT = 0.49865 # 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 1.527304 0.682489 -0.267370 2 1 0 1.993915 1.259334 0.544475 3 1 0 1.291323 1.255702 -1.175250 4 6 0 1.533812 -0.667768 -0.267513 5 1 0 1.303545 -1.242976 -1.175621 6 1 0 2.006564 -1.240194 0.543943 7 6 0 -0.414013 1.428605 0.530706 8 1 0 -0.031531 1.039361 1.486039 9 1 0 -0.280464 2.508734 0.385535 10 6 0 -1.229162 0.705397 -0.277900 11 1 0 -1.807654 1.205048 -1.072201 12 6 0 -1.221513 -0.717791 -0.277581 13 1 0 -1.794631 -1.223986 -1.071633 14 6 0 -0.398560 -1.431936 0.531235 15 1 0 -0.020513 -1.038376 1.486583 16 1 0 -0.253800 -2.510704 0.386565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099803 0.000000 3 H 1.099321 1.857714 0.000000 4 C 1.350273 2.141201 2.140684 0.000000 5 H 2.140655 3.113984 2.498708 1.099340 0.000000 6 H 2.141175 2.499560 3.113951 1.099830 1.857725 7 C 2.227628 2.413909 2.418336 2.970851 3.605399 8 H 2.373134 2.244407 2.979799 2.905087 3.751789 9 H 2.651316 2.599819 2.544926 3.715943 4.361378 10 C 2.756582 3.372146 2.731468 3.085404 3.319136 11 H 3.470269 4.131406 3.101103 3.914124 3.960187 12 C 3.084945 3.863130 3.318859 2.755798 2.730973 13 H 3.913661 4.809549 3.960139 3.469081 3.099979 14 C 2.969431 3.600979 3.604330 2.226211 2.417897 15 H 2.904043 3.197649 3.750875 2.372789 2.980322 16 H 3.714357 4.392077 4.360331 2.649488 2.544186 6 7 8 9 10 6 H 0.000000 7 C 3.603034 0.000000 8 H 3.199648 1.100211 0.000000 9 H 4.394320 1.097993 1.852602 0.000000 10 C 3.864023 1.356961 2.158085 2.142942 0.000000 11 H 4.810342 2.135772 3.118759 2.481310 1.102369 12 C 3.371690 2.431543 2.759347 3.425749 1.423208 13 H 4.130306 3.392615 3.843559 4.283601 2.161547 14 C 2.412788 2.860583 2.674635 3.945131 2.431623 15 H 2.244625 2.674797 2.077766 3.723153 2.759525 16 H 2.597731 3.945199 3.723064 5.019508 3.425806 11 12 13 14 15 11 H 0.000000 12 C 2.161548 0.000000 13 H 2.429069 1.102368 0.000000 14 C 3.392674 1.356997 2.135753 0.000000 15 H 3.843722 2.158114 3.118720 1.100227 0.000000 16 H 4.283605 2.142918 2.481158 1.098009 1.852623 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3218783 3.7394195 2.3966000 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7680149706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000410 0.000000 -0.000107 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) = 0.105397502451 A.U. after 12 cycles NFock= 11 Conv=0.85D-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=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.09D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.73D-05 Max=6.59D-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=4.71D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.77D-09 Max=8.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019209717 -0.003281872 -0.007594579 2 1 -0.000527483 0.000132223 0.000059714 3 1 -0.000612342 0.000100346 0.000422731 4 6 0.019284925 0.003512182 -0.007643493 5 1 -0.000602639 -0.000103948 0.000419302 6 1 -0.000525683 -0.000135355 0.000059154 7 6 -0.018294542 0.006999821 0.006954674 8 1 0.000797096 -0.000015059 -0.000883849 9 1 -0.001160409 0.000519861 0.000612106 10 6 0.000153438 0.003355622 0.000962723 11 1 0.000408800 -0.000280981 -0.000531628 12 6 0.000164290 -0.003363794 0.000956968 13 1 0.000404533 0.000286813 -0.000534432 14 6 -0.018337335 -0.007218848 0.007009901 15 1 0.000794111 0.000025615 -0.000885010 16 1 -0.001156477 -0.000532627 0.000615719 ------------------------------------------------------------------- Cartesian Forces: Max 0.019284925 RMS 0.006096028 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 = 0.000012545 at pt 45 Maximum DWI gradient std dev = 0.012453447 at pt 25 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 = 0.24929 NET REACTION COORDINATE UP TO THIS POINT = 0.74794 # 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 1.544238 0.679604 -0.274025 2 1 0 1.990402 1.261339 0.545461 3 1 0 1.285786 1.257492 -1.172533 4 6 0 1.550803 -0.664682 -0.274207 5 1 0 1.298107 -1.244794 -1.172935 6 1 0 2.003081 -1.242216 0.544926 7 6 0 -0.430102 1.434804 0.536686 8 1 0 -0.023555 1.039133 1.479021 9 1 0 -0.294255 2.514563 0.392519 10 6 0 -1.229092 0.708261 -0.277070 11 1 0 -1.803948 1.202303 -1.077715 12 6 0 -1.221433 -0.720661 -0.276756 13 1 0 -1.790967 -1.221188 -1.077175 14 6 0 -0.414679 -1.438326 0.537260 15 1 0 -0.012567 -1.038043 1.479564 16 1 0 -0.267550 -2.516682 0.393585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099561 0.000000 3 H 1.099122 1.856880 0.000000 4 C 1.344302 2.138845 2.138218 0.000000 5 H 2.138206 3.116546 2.502316 1.099135 0.000000 6 H 2.138834 2.503588 3.116524 1.099582 1.856891 7 C 2.263979 2.426728 2.428403 2.998228 3.617977 8 H 2.379161 2.230905 2.965265 2.907816 3.741121 9 H 2.681680 2.610291 2.554631 3.735820 4.372530 10 C 2.773480 3.368620 2.725458 3.100451 3.317187 11 H 3.482740 4.127382 3.091680 3.922449 3.952226 12 C 3.099950 3.862675 3.316874 2.772803 2.725057 13 H 3.921945 4.805688 3.952133 3.481650 3.090648 14 C 2.996860 3.615616 3.616961 2.262769 2.428139 15 H 2.906721 3.189293 3.740163 2.378915 2.965867 16 H 3.734236 4.403959 4.371495 2.679973 2.554010 6 7 8 9 10 6 H 0.000000 7 C 3.617580 0.000000 8 H 3.191292 1.099923 0.000000 9 H 4.406174 1.097778 1.852203 0.000000 10 C 3.863545 1.352202 2.155610 2.141261 0.000000 11 H 4.806465 2.132557 3.119827 2.482496 1.102528 12 C 3.368185 2.435965 2.759446 3.431365 1.428943 13 H 4.126312 3.392756 3.842777 4.284388 2.163017 14 C 2.425712 2.873172 2.679123 3.957371 2.436029 15 H 2.231159 2.679240 2.077205 3.725859 2.759579 16 H 2.608242 3.957417 3.725792 5.031316 3.431414 11 12 13 14 15 11 H 0.000000 12 C 2.163018 0.000000 13 H 2.423525 1.102527 0.000000 14 C 3.392806 1.352227 2.132538 0.000000 15 H 3.842899 2.155632 3.119802 1.099936 0.000000 16 H 4.284401 2.141248 2.482386 1.097789 1.852226 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2977204 3.6926462 2.3734968 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5504349891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000452 -0.000001 -0.000080 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) = 0.102244913546 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=2.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.77D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.23D-05 Max=9.56D-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=6.10D-09 Max=5.38D-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 0.019490149 -0.002263259 -0.007659709 2 1 -0.000192915 0.000120433 -0.000049560 3 1 -0.000348500 0.000083477 0.000301234 4 6 0.019554746 0.002492001 -0.007699700 5 1 -0.000340499 -0.000084486 0.000298234 6 1 -0.000190786 -0.000120383 -0.000050563 7 6 -0.018072298 0.007259075 0.007220266 8 1 0.000572210 0.000110182 -0.000742296 9 1 -0.001519622 0.000615898 0.000759902 10 6 -0.000279522 0.002659614 0.000655835 11 1 0.000322787 -0.000274911 -0.000486397 12 6 -0.000274603 -0.002671186 0.000652472 13 1 0.000318787 0.000279549 -0.000488701 14 6 -0.018094545 -0.007470509 0.007268650 15 1 0.000570158 -0.000102995 -0.000742842 16 1 -0.001515548 -0.000632499 0.000763174 ------------------------------------------------------------------- Cartesian Forces: Max 0.019554746 RMS 0.006096357 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= -0.0028042558 Current lowest Hessian eigenvalue = 0.0001582608 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007667 at pt 34 Maximum DWI gradient std dev = 0.009336370 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 = 0.24929 NET REACTION COORDINATE UP TO THIS POINT = 0.99723 # 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 1.561367 0.677619 -0.280707 2 1 0 1.990274 1.263026 0.545044 3 1 0 1.283130 1.258936 -1.170835 4 6 0 1.567981 -0.662497 -0.280921 5 1 0 1.295536 -1.246237 -1.171265 6 1 0 2.002981 -1.243888 0.544502 7 6 0 -0.445934 1.441170 0.542881 8 1 0 -0.018012 1.040336 1.473182 9 1 0 -0.311874 2.521300 0.401052 10 6 0 -1.229401 0.710497 -0.276504 11 1 0 -1.801140 1.199593 -1.082645 12 6 0 -1.221739 -0.722908 -0.276192 13 1 0 -1.788200 -1.218438 -1.082128 14 6 0 -0.430524 -1.444876 0.543493 15 1 0 -0.007042 -1.039175 1.473728 16 1 0 -0.285126 -2.523609 0.402150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099331 0.000000 3 H 1.098942 1.855886 0.000000 4 C 1.340132 2.137332 2.136585 0.000000 5 H 2.136582 3.118459 2.505204 1.098951 0.000000 6 H 2.137330 2.506946 3.118444 1.099346 1.855894 7 C 2.300123 2.442714 2.441249 3.026536 3.632241 8 H 2.387913 2.223565 2.954925 2.914085 3.734558 9 H 2.715325 2.627522 2.570686 3.759721 4.387515 10 C 2.790966 3.368463 2.722761 3.116165 3.317335 11 H 3.496000 4.126526 3.086101 3.932063 3.947067 12 C 3.115634 3.864633 3.316996 2.790378 2.722444 13 H 3.931527 4.804396 3.946938 3.494990 3.085149 14 C 3.025214 3.632217 3.631272 2.299087 2.441135 15 H 2.912959 3.186197 3.733574 2.387755 2.955600 16 H 3.758150 4.420008 4.386497 2.713730 2.570176 6 7 8 9 10 6 H 0.000000 7 C 3.634106 0.000000 8 H 3.188187 1.099657 0.000000 9 H 4.422191 1.097619 1.851776 0.000000 10 C 3.865484 1.348738 2.153523 2.140080 0.000000 11 H 4.805158 2.130088 3.120442 2.483178 1.102707 12 C 3.368052 2.440489 2.760126 3.436772 1.433426 13 H 4.125485 3.393500 3.842556 4.285440 2.163811 14 C 2.441792 2.886087 2.685286 3.970506 2.440539 15 H 2.223862 2.685370 2.079540 3.731024 2.760223 16 H 2.625525 3.970534 3.730973 5.044980 3.436812 11 12 13 14 15 11 H 0.000000 12 C 2.163812 0.000000 13 H 2.418066 1.102706 0.000000 14 C 3.393542 1.348755 2.130071 0.000000 15 H 3.842644 2.153539 3.120426 1.099667 0.000000 16 H 4.285458 2.140074 2.483100 1.097627 1.851798 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2721069 3.6434916 2.3491471 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3027663545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000489 -0.000001 -0.000043 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) = 0.991996464584E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=2.47D-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=6.98D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.65D-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=4.07D-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 0.018397939 -0.001395473 -0.007170268 2 1 0.000136832 0.000099011 -0.000152158 3 1 -0.000067663 0.000060261 0.000170398 4 6 0.018449642 0.001607946 -0.007200795 5 1 -0.000061148 -0.000058688 0.000167750 6 1 0.000138945 -0.000095980 -0.000153259 7 6 -0.016684795 0.006859633 0.006847215 8 1 0.000330513 0.000223953 -0.000564425 9 1 -0.001768761 0.000645443 0.000846327 10 6 -0.000586135 0.001934099 0.000419064 11 1 0.000215928 -0.000249403 -0.000398615 12 6 -0.000586806 -0.001947637 0.000417552 13 1 0.000212296 0.000252630 -0.000400379 14 6 -0.016691614 -0.007051173 0.006886637 15 1 0.000329627 -0.000219921 -0.000564343 16 1 -0.001764801 -0.000664704 0.000849302 ------------------------------------------------------------------- Cartesian Forces: Max 0.018449642 RMS 0.005689032 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 = 0.000004250 at pt 34 Maximum DWI gradient std dev = 0.007203002 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 = 0.24930 NET REACTION COORDINATE UP TO THIS POINT = 1.24653 # 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 1.578555 0.676280 -0.287342 2 1 0 1.993460 1.264421 0.543323 3 1 0 1.283338 1.260072 -1.170156 4 6 0 1.585210 -0.660961 -0.287581 5 1 0 1.295816 -1.247345 -1.170613 6 1 0 2.006193 -1.245235 0.542770 7 6 0 -0.461471 1.447515 0.549111 8 1 0 -0.014670 1.042891 1.468541 9 1 0 -0.333201 2.528722 0.410980 10 6 0 -1.230004 0.712222 -0.276106 11 1 0 -1.799308 1.196969 -1.086848 12 6 0 -1.222342 -0.724646 -0.275794 13 1 0 -1.786408 -1.215785 -1.086350 14 6 0 -0.446063 -1.451398 0.549757 15 1 0 -0.003708 -1.041689 1.469094 16 1 0 -0.306408 -2.531260 0.412111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099118 0.000000 3 H 1.098785 1.854805 0.000000 4 C 1.337257 2.136391 2.135517 0.000000 5 H 2.135519 3.119816 2.507448 1.098790 0.000000 6 H 2.136394 2.509689 3.119808 1.099130 1.854810 7 C 2.335843 2.461756 2.456700 3.055262 3.647983 8 H 2.399145 2.222091 2.948681 2.923473 3.731982 9 H 2.752092 2.651287 2.592810 3.787132 4.406112 10 C 2.808812 3.371514 2.723298 3.132282 3.319610 11 H 3.510027 4.128813 3.084417 3.942803 3.944804 12 C 3.131733 3.868943 3.319250 2.808299 2.723057 13 H 3.942246 4.805690 3.944646 3.509084 3.083537 14 C 3.053985 3.650614 3.647053 2.334951 2.456716 15 H 2.922334 3.188083 3.730983 2.399067 2.949425 16 H 3.785582 4.440023 4.405118 2.750601 2.592407 6 7 8 9 10 6 H 0.000000 7 C 3.652439 0.000000 8 H 3.190057 1.099411 0.000000 9 H 4.442172 1.097517 1.851376 0.000000 10 C 3.869776 1.346210 2.151783 2.139162 0.000000 11 H 4.806439 2.128132 3.120687 2.483249 1.102901 12 C 3.371127 2.444928 2.761406 3.441894 1.436888 13 H 4.127799 3.394607 3.842934 4.286624 2.164092 14 C 2.460916 2.898954 2.692905 3.984138 2.444967 15 H 2.222433 2.692963 2.084608 3.738450 2.761472 16 H 2.649350 3.984152 3.738411 5.060054 3.441925 11 12 13 14 15 11 H 0.000000 12 C 2.164094 0.000000 13 H 2.412789 1.102900 0.000000 14 C 3.394642 1.346222 2.128118 0.000000 15 H 3.842995 2.151795 3.120677 1.099418 0.000000 16 H 4.286645 2.139160 2.483196 1.097521 1.851395 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2460489 3.5927882 2.3240207 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0325160850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000518 -0.000002 -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) = 0.963971403172E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=2.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.98D-04 Max=3.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.33D-05 Max=4.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.87D-06 Max=5.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=6.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=9.30D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.48D-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 0.016640386 -0.000814410 -0.006408138 2 1 0.000391273 0.000076919 -0.000222676 3 1 0.000161250 0.000039857 0.000059937 4 6 0.016678262 0.001003949 -0.006429931 5 1 0.000166367 -0.000036329 0.000057658 6 1 0.000393076 -0.000071656 -0.000223671 7 6 -0.014819233 0.006102905 0.006120548 8 1 0.000139723 0.000302667 -0.000403354 9 1 -0.001888111 0.000615148 0.000869755 10 6 -0.000759437 0.001340739 0.000278837 11 1 0.000111752 -0.000215201 -0.000298475 12 6 -0.000763717 -0.001354882 0.000278868 13 1 0.000108518 0.000217062 -0.000299690 14 6 -0.014815420 -0.006270109 0.006150816 15 1 0.000139882 -0.000301031 -0.000402861 16 1 -0.001884571 -0.000635630 0.000872375 ------------------------------------------------------------------- Cartesian Forces: Max 0.016678262 RMS 0.005094515 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 = 0.000002108 at pt 34 Maximum DWI gradient std dev = 0.005665930 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 1.49585 # 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 1.595722 0.675371 -0.293873 2 1 0 1.999631 1.265556 0.540504 3 1 0 1.286155 1.260951 -1.170400 4 6 0 1.602409 -0.659858 -0.294133 5 1 0 1.298695 -1.248172 -1.170881 6 1 0 2.012386 -1.246293 0.539940 7 6 0 -0.476706 1.453701 0.555246 8 1 0 -0.013092 1.046614 1.464943 9 1 0 -0.357813 2.536543 0.422037 10 6 0 -1.230845 0.713544 -0.275799 11 1 0 -1.798512 1.194462 -1.090238 12 6 0 -1.223188 -0.725983 -0.275486 13 1 0 -1.785651 -1.213264 -1.089753 14 6 0 -0.461290 -1.457755 0.555921 15 1 0 -0.002125 -1.045393 1.465505 16 1 0 -0.330973 -2.539344 0.423199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098929 0.000000 3 H 1.098651 1.853715 0.000000 4 C 1.335247 2.135796 2.134800 0.000000 5 H 2.134804 3.120733 2.509154 1.098655 0.000000 6 H 2.135802 2.511881 3.120729 1.098938 1.853717 7 C 2.371025 2.483518 2.474406 3.084039 3.664926 8 H 2.412372 2.225663 2.946016 2.935342 3.732880 9 H 2.791556 2.680855 2.620232 3.817374 4.427806 10 C 2.826882 3.377431 2.726766 3.148634 3.323864 11 H 3.524837 4.134037 3.086424 3.954561 3.945333 12 C 3.148076 3.875387 3.323489 2.826432 2.726593 13 H 3.953992 4.809433 3.945153 3.523950 3.085611 14 C 3.082803 3.670529 3.664029 2.370249 2.474534 15 H 2.934205 3.194235 3.731874 2.412362 2.946826 16 H 3.815854 4.463490 4.426839 2.790161 2.619931 6 7 8 9 10 6 H 0.000000 7 C 3.672299 0.000000 8 H 3.196188 1.099184 0.000000 9 H 4.465601 1.097464 1.851046 0.000000 10 C 3.876202 1.344318 2.150357 2.138336 0.000000 11 H 4.810168 2.126498 3.120662 2.482694 1.103105 12 C 3.377067 2.449157 2.763245 3.446663 1.439548 13 H 4.133047 3.395888 3.843889 4.287806 2.164006 14 C 2.482749 2.911496 2.701678 3.997880 2.449186 15 H 2.226048 2.701715 2.092035 3.747746 2.763286 16 H 2.678982 3.997885 3.747716 5.075958 3.446687 11 12 13 14 15 11 H 0.000000 12 C 2.164008 0.000000 13 H 2.407761 1.103104 0.000000 14 C 3.395918 1.344327 2.126488 0.000000 15 H 3.843927 2.150364 3.120655 1.099189 0.000000 16 H 4.287829 2.138338 2.482660 1.097467 1.851063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2203716 3.5412209 2.2984937 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7469813360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000538 -0.000002 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) = 0.938925497886E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=2.25D-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=8.08D-06 Max=4.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.04D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.73D-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 0.014664772 -0.000467930 -0.005554298 2 1 0.000551382 0.000057220 -0.000256811 3 1 0.000315217 0.000024760 -0.000018650 4 6 0.014689970 0.000632925 -0.005568900 5 1 0.000319030 -0.000020049 -0.000020517 6 1 0.000552683 -0.000050632 -0.000257572 7 6 -0.012855147 0.005217907 0.005263613 8 1 0.000016458 0.000341994 -0.000282221 9 1 -0.001884306 0.000540816 0.000839753 10 6 -0.000847810 0.000903883 0.000209021 11 1 0.000021552 -0.000179593 -0.000204571 12 6 -0.000853772 -0.000917757 0.000210196 13 1 0.000018699 0.000180268 -0.000205284 14 6 -0.012844793 -0.005360781 0.005285821 15 1 0.000017453 -0.000341880 -0.000281524 16 1 -0.001881388 -0.000561151 0.000841947 ------------------------------------------------------------------- Cartesian Forces: Max 0.014689970 RMS 0.004446409 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 = 0.000000824 at pt 34 Maximum DWI gradient std dev = 0.004649821 at pt 71 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 1.74520 # 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 1.612853 0.674739 -0.300264 2 1 0 2.008344 1.266459 0.536839 3 1 0 1.291200 1.261628 -1.171409 4 6 0 1.619562 -0.659035 -0.300538 5 1 0 1.303793 -1.248776 -1.171912 6 1 0 2.021115 -1.247096 0.536266 7 6 0 -0.491659 1.459640 0.561209 8 1 0 -0.012782 1.051262 1.462126 9 1 0 -0.385067 2.544458 0.433895 10 6 0 -1.231911 0.714558 -0.275529 11 1 0 -1.798790 1.192090 -1.092786 12 6 0 -1.224261 -0.727012 -0.275214 13 1 0 -1.785970 -1.210889 -1.092309 14 6 0 -0.476227 -1.463860 0.561907 15 1 0 -0.001800 -1.050039 1.462700 16 1 0 -0.358182 -2.547551 0.435087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098766 0.000000 3 H 1.098541 1.852681 0.000000 4 C 1.333791 2.135387 2.134288 0.000000 5 H 2.134291 3.121318 2.510436 1.098543 0.000000 6 H 2.135395 2.513587 3.121318 1.098773 1.852681 7 C 2.405654 2.507574 2.493944 3.112659 3.682780 8 H 2.427030 2.233252 2.946206 2.949008 3.736536 9 H 2.833112 2.715197 2.651891 3.849714 4.451908 10 C 2.845150 3.385822 2.732760 3.165167 3.329861 11 H 3.540487 4.141917 3.091773 3.967298 3.948431 12 C 3.164609 3.883696 3.329475 2.844748 2.732647 13 H 3.966727 4.815412 3.948237 3.539646 3.091020 14 C 3.111462 3.691661 3.681911 2.404971 2.494165 15 H 2.947881 3.203757 3.735530 2.427078 2.947075 16 H 3.848230 4.489707 4.450970 2.831803 2.651683 6 7 8 9 10 6 H 0.000000 7 C 3.693383 0.000000 8 H 3.205683 1.098976 0.000000 9 H 4.491778 1.097452 1.850808 0.000000 10 C 3.884492 1.342852 2.149207 2.137514 0.000000 11 H 4.816131 2.125059 3.120455 2.481586 1.103312 12 C 3.385477 2.453113 2.765555 3.451029 1.441590 13 H 4.140950 3.397218 3.845343 4.288876 2.163667 14 C 2.506863 2.923541 2.711275 4.011398 2.453133 15 H 2.233673 2.711298 2.101329 3.758423 2.765577 16 H 2.713389 4.011397 3.758399 5.092080 3.451047 11 12 13 14 15 11 H 0.000000 12 C 2.163668 0.000000 13 H 2.403013 1.103312 0.000000 14 C 3.397242 1.342859 2.125053 0.000000 15 H 3.845364 2.149210 3.120450 1.098980 0.000000 16 H 4.288899 2.137517 2.481568 1.097453 1.850822 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1956573 3.4892376 2.2728085 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4520404737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000547 -0.000002 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) = 0.916978169265E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=2.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.48D-04 Max=3.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.42D-06 Max=4.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.86D-07 Max=5.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.06D-07 Max=8.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.91D-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 0.012723980 -0.000271166 -0.004713521 2 1 0.000628766 0.000040726 -0.000261511 3 1 0.000399433 0.000014472 -0.000065978 4 6 0.012738910 0.000412765 -0.004722683 5 1 0.000402075 -0.000009242 -0.000067417 6 1 0.000629500 -0.000033592 -0.000262004 7 6 -0.010982470 0.004342133 0.004412410 8 1 -0.000050839 0.000348090 -0.000202040 9 1 -0.001780889 0.000441812 0.000771208 10 6 -0.000901304 0.000599984 0.000181237 11 1 -0.000050188 -0.000146833 -0.000126190 12 6 -0.000907569 -0.000613290 0.000183147 13 1 -0.000052689 0.000146571 -0.000126498 14 6 -0.010968769 -0.004462712 0.004428202 15 1 -0.000049259 -0.000348809 -0.000201308 16 1 -0.001778687 -0.000460908 0.000772946 ------------------------------------------------------------------- Cartesian Forces: Max 0.012738910 RMS 0.003818175 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 = 0.000000082 at pt 34 Maximum DWI gradient std dev = 0.004177513 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.99458 # 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 1.629988 0.674283 -0.306494 2 1 0 2.019171 1.267159 0.532565 3 1 0 1.298079 1.262152 -1.173006 4 6 0 1.636712 -0.658389 -0.306779 5 1 0 1.310712 -1.249210 -1.173528 6 1 0 2.031950 -1.247674 0.531986 7 6 0 -0.506362 1.465284 0.566957 8 1 0 -0.013320 1.056580 1.459820 9 1 0 -0.414203 2.552189 0.446208 10 6 0 -1.233239 0.715336 -0.275255 11 1 0 -1.800166 1.189849 -1.094516 12 6 0 -1.225597 -0.727810 -0.274937 13 1 0 -1.787385 -1.208660 -1.094042 14 6 0 -0.490910 -1.469665 0.567674 15 1 0 -0.002313 -1.055365 1.460407 16 1 0 -0.387275 -2.555592 0.447426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098629 0.000000 3 H 1.098452 1.851748 0.000000 4 C 1.332688 2.135066 2.133893 0.000000 5 H 2.133895 3.121663 2.511394 1.098453 0.000000 6 H 2.135074 2.514866 3.121665 1.098634 1.851746 7 C 2.439794 2.533526 2.514904 3.141046 3.701287 8 H 2.442638 2.243918 2.948526 2.963882 3.742225 9 H 2.876076 2.753193 2.686627 3.883433 4.477668 10 C 2.863692 3.396359 2.740901 3.181939 3.337368 11 H 3.557069 4.152193 3.100082 3.981035 3.953835 12 C 3.181388 3.893646 3.336977 2.863328 2.740837 13 H 3.980471 4.823422 3.953636 3.556265 3.099382 14 C 3.139887 3.713750 3.700442 2.439182 2.515199 15 H 2.962774 3.215806 3.741225 2.442731 2.949444 16 H 3.881989 4.517926 4.476761 2.874844 2.686500 6 7 8 9 10 6 H 0.000000 7 C 3.715427 0.000000 8 H 3.217700 1.098788 0.000000 9 H 4.519954 1.097468 1.850666 0.000000 10 C 3.894420 1.341676 2.148287 2.136670 0.000000 11 H 4.824121 2.123743 3.120130 2.480059 1.103520 12 C 3.396027 2.456776 2.768221 3.454968 1.443166 13 H 4.151242 3.398517 3.847185 4.289754 2.163158 14 C 2.532859 2.934990 2.721384 4.024419 2.456789 15 H 2.244364 2.721395 2.111974 3.769974 2.768228 16 H 2.751445 4.024415 3.769956 5.107852 3.454981 11 12 13 14 15 11 H 0.000000 12 C 2.163158 0.000000 13 H 2.398543 1.103520 0.000000 14 C 3.398535 1.341681 2.123740 0.000000 15 H 3.847193 2.148287 3.120127 1.098791 0.000000 16 H 4.289775 2.136675 2.480052 1.097469 1.850677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1722856 3.4370452 2.2470810 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1517623338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000542 -0.000002 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) = 0.898022709072E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=2.86D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=3.91D-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=4.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=8.00D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.92D-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 0.010942338 -0.000159680 -0.003938765 2 1 0.000646636 0.000027607 -0.000247156 3 1 0.000431119 0.000007686 -0.000088545 4 6 0.010949708 0.000280279 -0.003944086 5 1 0.000432767 -0.000002404 -0.000089580 6 1 0.000646850 -0.000020474 -0.000247411 7 6 -0.009281799 0.003540188 0.003631666 8 1 -0.000082579 0.000330643 -0.000152755 9 1 -0.001608578 0.000336184 0.000679305 10 6 -0.000954156 0.000395671 0.000178167 11 1 -0.000102684 -0.000118762 -0.000066234 12 6 -0.000959925 -0.000408533 0.000180442 13 1 -0.000104855 0.000117827 -0.000066253 14 6 -0.009267096 -0.003641157 0.003642693 15 1 -0.000080662 -0.000331762 -0.000152094 16 1 -0.001607086 -0.000353312 0.000680607 ------------------------------------------------------------------- Cartesian Forces: Max 0.010949708 RMS 0.003244623 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 = 0.000000366 at pt 29 Maximum DWI gradient std dev = 0.004258902 at pt 72 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 2.24397 # 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 1.647210 0.673941 -0.312554 2 1 0 2.031779 1.267682 0.527874 3 1 0 1.306458 1.262560 -1.175024 4 6 0 1.653940 -0.657858 -0.312845 5 1 0 1.319119 -1.249516 -1.175560 6 1 0 2.044557 -1.248059 0.527291 7 6 0 -0.520847 1.470597 0.572464 8 1 0 -0.014441 1.062327 1.457806 9 1 0 -0.444420 2.559499 0.458636 10 6 0 -1.234912 0.715938 -0.274939 11 1 0 -1.802640 1.187731 -1.095491 12 6 0 -1.227278 -0.728433 -0.274617 13 1 0 -1.789900 -1.206566 -1.095016 14 6 0 -0.505371 -1.475135 0.573197 15 1 0 -0.003400 -1.061129 1.458405 16 1 0 -0.417451 -2.563222 0.459877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098517 0.000000 3 H 1.098380 1.850939 0.000000 4 C 1.331815 2.134777 2.133566 0.000000 5 H 2.133567 3.121835 2.512108 1.098381 0.000000 6 H 2.134785 2.515773 3.121839 1.098521 1.850936 7 C 2.473538 2.561067 2.536935 3.169194 3.720226 8 H 2.458883 2.256981 2.952400 2.979553 3.749349 9 H 2.919757 2.793769 2.723319 3.917867 4.504360 10 C 2.882673 3.408841 2.750911 3.199096 3.346222 11 H 3.574693 4.164669 3.111015 3.995832 3.961308 12 C 3.198558 3.905115 3.345835 2.882336 2.750885 13 H 3.995282 4.833311 3.961113 3.573920 3.110359 14 C 3.168073 3.736606 3.719405 2.472981 2.537286 15 H 2.978468 3.229736 3.748360 2.459010 2.953357 16 H 3.916465 4.547436 4.503485 2.918591 2.723262 6 7 8 9 10 6 H 0.000000 7 C 3.738239 0.000000 8 H 3.231596 1.098619 0.000000 9 H 4.549420 1.097500 1.850607 0.000000 10 C 3.905864 1.340705 2.147543 2.135820 0.000000 11 H 4.833986 2.122517 3.119729 2.478269 1.103725 12 C 3.408515 2.460148 2.771117 3.458472 1.444392 13 H 4.163732 3.399733 3.849290 4.290384 2.162536 14 C 2.560430 2.945773 2.731713 4.036720 2.460156 15 H 2.257441 2.731717 2.123485 3.781929 2.771113 16 H 2.792075 4.036715 3.781916 5.122793 3.458481 11 12 13 14 15 11 H 0.000000 12 C 2.162536 0.000000 13 H 2.394331 1.103725 0.000000 14 C 3.399747 1.340709 2.122517 0.000000 15 H 3.849288 2.147540 3.119726 1.098621 0.000000 16 H 4.290404 2.135826 2.478270 1.097500 1.850616 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1505131 3.3846560 2.2213313 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8485670108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000521 -0.000002 0.000112 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) = 0.881835756428E-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=4.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.80D-07 Max=4.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.64D-08 Max=7.65D-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 0.009367923 -0.000094611 -0.003251328 2 1 0.000627668 0.000017789 -0.000222917 3 1 0.000428767 0.000003242 -0.000094151 4 6 0.009370157 0.000196989 -0.003254101 5 1 0.000429625 0.000001815 -0.000094838 6 1 0.000627472 -0.000010991 -0.000222992 7 6 -0.007776063 0.002832857 0.002942882 8 1 -0.000096368 0.000298684 -0.000122224 9 1 -0.001397683 0.000237675 0.000576700 10 6 -0.001023333 0.000260606 0.000190737 11 1 -0.000137464 -0.000095552 -0.000023743 12 6 -0.001028252 -0.000273369 0.000193083 13 1 -0.000139319 0.000094182 -0.000023585 14 6 -0.007761970 -0.002916884 0.002950528 15 1 -0.000094335 -0.000299978 -0.000121681 16 1 -0.001396826 -0.000252456 0.000577630 ------------------------------------------------------------------- Cartesian Forces: Max 0.009370157 RMS 0.002738426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 68 Maximum DWI gradient std dev = 0.004761142 at pt 72 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 2.49337 # 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 1.664622 0.673676 -0.318432 2 1 0 2.045950 1.268055 0.522902 3 1 0 1.316094 1.262882 -1.177316 4 6 0 1.671352 -0.657404 -0.318727 5 1 0 1.328772 -1.249723 -1.177863 6 1 0 2.058719 -1.248280 0.522320 7 6 0 -0.535128 1.475542 0.577702 8 1 0 -0.016038 1.068279 1.455947 9 1 0 -0.474922 2.566204 0.470844 10 6 0 -1.237058 0.716407 -0.274539 11 1 0 -1.806203 1.185727 -1.095797 12 6 0 -1.229433 -0.728928 -0.274213 13 1 0 -1.793504 -1.204598 -1.095317 14 6 0 -0.519626 -1.480233 0.578447 15 1 0 -0.004956 -1.067104 1.456557 16 1 0 -0.447916 -2.570250 0.472104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098427 0.000000 3 H 1.098324 1.850259 0.000000 4 C 1.331097 2.134492 2.133279 0.000000 5 H 2.133280 3.121884 2.512638 1.098325 0.000000 6 H 2.134500 2.516368 3.121889 1.098430 1.850256 7 C 2.506979 2.589984 2.559753 3.197123 3.739412 8 H 2.475632 2.272065 2.957452 2.995786 3.757473 9 H 2.963489 2.835965 2.760945 3.952412 4.531319 10 C 2.902327 3.423211 2.762649 3.216855 3.356360 11 H 3.593483 4.179240 3.124314 4.011777 3.970670 12 C 3.216335 3.918096 3.355982 2.902008 2.762648 13 H 4.011246 4.845003 3.970489 3.592734 3.123693 14 C 3.196038 3.760100 3.738617 2.506462 2.560144 15 H 2.994727 3.245134 3.756500 2.475781 2.958437 16 H 3.951053 4.577613 4.530477 2.962379 2.760942 6 7 8 9 10 6 H 0.000000 7 C 3.761690 0.000000 8 H 3.246956 1.098468 0.000000 9 H 4.579550 1.097537 1.850617 0.000000 10 C 3.918818 1.339890 2.146925 2.134993 0.000000 11 H 4.845649 2.121372 3.119275 2.476366 1.103925 12 C 3.422885 2.463231 2.774119 3.461545 1.445356 13 H 4.178311 3.400831 3.851532 4.290742 2.161844 14 C 2.589366 2.955816 2.741992 4.048115 2.463235 15 H 2.272527 2.741991 2.135412 3.793867 2.774109 16 H 2.834316 4.048109 3.793858 5.136525 3.461551 11 12 13 14 15 11 H 0.000000 12 C 2.161843 0.000000 13 H 2.390359 1.103924 0.000000 14 C 3.400841 1.339894 2.121374 0.000000 15 H 3.851525 2.146921 3.119273 1.098470 0.000000 16 H 4.290759 2.135000 2.476372 1.097537 1.850624 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1305492 3.3319572 2.1955218 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5436723586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000482 -0.000002 0.000115 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) = 0.868135687076E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-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=4.36D-05 Max=3.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.36D-07 Max=4.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.16D-08 Max=7.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-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 0.008008126 -0.000054856 -0.002655241 2 1 0.000588919 0.000010940 -0.000195112 3 1 0.000407155 0.000000346 -0.000089436 4 6 0.008007139 0.000141735 -0.002656429 5 1 0.000407428 0.000004349 -0.000089851 6 1 0.000588445 -0.000004649 -0.000195071 7 6 -0.006462170 0.002220970 0.002347253 8 1 -0.000102727 0.000258963 -0.000101192 9 1 -0.001173766 0.000154870 0.000472905 10 6 -0.001111816 0.000171143 0.000212883 11 1 -0.000157743 -0.000076463 0.000004313 12 6 -0.001115813 -0.000184196 0.000215086 13 1 -0.000159291 0.000074847 0.000004555 14 6 -0.006449708 -0.002290467 0.002352566 15 1 -0.000100760 -0.000260327 -0.000100772 16 1 -0.001173418 -0.000167204 0.000473542 ------------------------------------------------------------------- Cartesian Forces: Max 0.008008126 RMS 0.002301273 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 = 0.000000611 at pt 68 Maximum DWI gradient std dev = 0.005444614 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 2.74276 # 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 1.682334 0.673468 -0.324111 2 1 0 2.061565 1.268309 0.517752 3 1 0 1.326831 1.263137 -1.179757 4 6 0 1.689057 -0.657004 -0.324408 5 1 0 1.339513 -1.249854 -1.180312 6 1 0 2.074317 -1.248367 0.517172 7 6 0 -0.549186 1.480069 0.582627 8 1 0 -0.018116 1.074218 1.454173 9 1 0 -0.504943 2.572170 0.482505 10 6 0 -1.239846 0.716774 -0.274011 11 1 0 -1.810855 1.183838 -1.095515 12 6 0 -1.232229 -0.729326 -0.273679 13 1 0 -1.798195 -1.202758 -1.095028 14 6 0 -0.533658 -1.484911 0.583384 15 1 0 -0.006988 -1.073072 1.454792 16 1 0 -0.477906 -2.576532 0.483781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098356 0.000000 3 H 1.098282 1.849703 0.000000 4 C 1.330489 2.134204 2.133020 0.000000 5 H 2.133020 3.121846 2.513024 1.098282 0.000000 6 H 2.134211 2.516708 3.121852 1.098358 1.849700 7 C 2.540169 2.620128 2.583118 3.224830 3.758672 8 H 2.492874 2.289023 2.963470 3.012461 3.766295 9 H 3.006639 2.878934 2.798585 3.986516 4.557943 10 C 2.922930 3.439534 2.776097 3.235472 3.367803 11 H 3.613573 4.195880 3.139818 4.028982 3.981817 12 C 3.234973 3.932682 3.367443 2.922621 2.776110 13 H 4.028476 4.858496 3.981659 3.612843 3.139221 14 C 3.223781 3.784139 3.757906 2.539680 2.583533 15 H 3.011430 3.261751 3.765342 2.493037 2.964471 16 H 3.985201 4.607914 4.557137 3.005576 2.798623 6 7 8 9 10 6 H 0.000000 7 C 3.785686 0.000000 8 H 3.263533 1.098336 0.000000 9 H 4.609804 1.097573 1.850675 0.000000 10 C 3.933373 1.339201 2.146394 2.134219 0.000000 11 H 4.859110 2.120312 3.118788 2.474473 1.104115 12 C 3.439200 2.466016 2.777106 3.464193 1.446120 13 H 4.194952 3.401781 3.853794 4.290826 2.161117 14 C 2.619517 2.965021 2.751945 4.058437 2.466018 15 H 2.289474 2.751941 2.147319 3.805403 2.777093 16 H 2.877322 4.058431 3.805397 5.148773 3.464198 11 12 13 14 15 11 H 0.000000 12 C 2.161116 0.000000 13 H 2.386630 1.104115 0.000000 14 C 3.401788 1.339204 2.120314 0.000000 15 H 3.853784 2.146390 3.118786 1.098337 0.000000 16 H 4.290841 2.134226 2.474481 1.097573 1.850681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1126057 3.2787892 2.1695930 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2376395453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000424 -0.000002 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) = 0.856614849678E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=5.50D-06 Max=4.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.17D-07 Max=4.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.68D-08 Max=6.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.18D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.88D-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 0.006851007 -0.000029458 -0.002146291 2 1 0.000541384 0.000006485 -0.000167411 3 1 0.000376322 -0.000001490 -0.000079140 4 6 0.006848193 0.000103314 -0.002146575 5 1 0.000376194 0.000005771 -0.000079355 6 1 0.000540750 -0.000000768 -0.000167305 7 6 -0.005328195 0.001699526 0.001838875 8 1 -0.000105681 0.000216059 -0.000084675 9 1 -0.000956225 0.000091692 0.000374854 10 6 -0.001212857 0.000110732 0.000238830 11 1 -0.000167786 -0.000060532 0.000021833 12 6 -0.001216003 -0.000124373 0.000240748 13 1 -0.000169040 0.000058800 0.000022091 14 6 -0.005317907 -0.001756633 0.001842602 15 1 -0.000103917 -0.000217439 -0.000084361 16 1 -0.000956240 -0.000101685 0.000375281 ------------------------------------------------------------------- Cartesian Forces: Max 0.006851007 RMS 0.001930210 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 = 0.000000619 at pt 68 Maximum DWI gradient std dev = 0.006073392 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 2.99214 # 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 1.700440 0.673303 -0.329559 2 1 0 2.078555 1.268469 0.512505 3 1 0 1.338565 1.263342 -1.182234 4 6 0 1.707153 -0.656645 -0.329855 5 1 0 1.351242 -1.249924 -1.182793 6 1 0 2.091283 -1.248349 0.511929 7 6 0 -0.562966 1.484118 0.587181 8 1 0 -0.020711 1.079920 1.452440 9 1 0 -0.533770 2.577309 0.493313 10 6 0 -1.243463 0.717059 -0.273306 11 1 0 -1.816632 1.182085 -1.094703 12 6 0 -1.235854 -0.729651 -0.272970 13 1 0 -1.804010 -1.201064 -1.094208 14 6 0 -0.547413 -1.489108 0.587946 15 1 0 -0.009537 -1.078809 1.453069 16 1 0 -0.506706 -2.581975 0.494602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098301 0.000000 3 H 1.098250 1.849258 0.000000 4 C 1.329966 2.133912 2.132782 0.000000 5 H 2.132780 3.121750 2.513298 1.098251 0.000000 6 H 2.133919 2.516851 3.121756 1.098303 1.849255 7 C 2.573099 2.651361 2.606797 3.252271 3.777828 8 H 2.510621 2.307801 2.970317 3.029480 3.775564 9 H 3.048614 2.921929 2.835420 4.019677 4.583701 10 C 2.944766 3.457942 2.791316 3.255211 3.380634 11 H 3.635120 4.214625 3.157457 4.047589 3.994728 12 C 3.254736 3.949021 3.380298 2.944462 2.791331 13 H 4.047111 4.873852 3.994599 3.634404 3.156873 14 C 3.251259 3.808626 3.777093 2.572629 2.607224 15 H 3.028479 3.279407 3.774636 2.510790 2.971325 16 H 4.018405 4.637868 4.582932 3.047589 2.835487 6 7 8 9 10 6 H 0.000000 7 C 3.810128 0.000000 8 H 3.281146 1.098221 0.000000 9 H 4.639710 1.097602 1.850764 0.000000 10 C 3.949678 1.338617 2.145925 2.133519 0.000000 11 H 4.874430 2.119347 3.118286 2.472687 1.104293 12 C 3.457594 2.468483 2.779957 3.466425 1.446730 13 H 4.213694 3.402566 3.855964 4.290669 2.160390 14 C 2.650747 2.973266 2.761280 4.067541 2.468484 15 H 2.308232 2.761275 2.158758 3.816170 2.779944 16 H 2.920344 4.067536 3.816166 5.159356 3.466427 11 12 13 14 15 11 H 0.000000 12 C 2.160389 0.000000 13 H 2.383182 1.104292 0.000000 14 C 3.402571 1.338619 2.119350 0.000000 15 H 3.855953 2.145921 3.118284 1.098223 0.000000 16 H 4.290681 2.133525 2.472697 1.097602 1.850769 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0969150 3.2250287 2.1434968 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9309102128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000346 -0.000002 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) = 0.846958520789E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=2.81D-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=6.07D-07 Max=3.86D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.58D-08 Max=6.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.04D-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 0.005876900 -0.000012728 -0.001717105 2 1 0.000491585 0.000003748 -0.000141682 3 1 0.000342400 -0.000002558 -0.000066325 4 6 0.005873195 0.000075731 -0.001716926 5 1 0.000342026 0.000006425 -0.000066408 6 1 0.000490884 0.000001387 -0.000141551 7 6 -0.004360891 0.001263670 0.001410449 8 1 -0.000105407 0.000173251 -0.000071209 9 1 -0.000758609 0.000048298 0.000287541 10 6 -0.001314522 0.000068750 0.000263043 11 1 -0.000171965 -0.000047034 0.000032694 12 6 -0.001316945 -0.000083120 0.000264604 13 1 -0.000172941 0.000045256 0.000032924 14 6 -0.004352942 -0.001310290 0.001413101 15 1 -0.000103930 -0.000174598 -0.000070975 16 1 -0.000758840 -0.000056191 0.000287826 ------------------------------------------------------------------- Cartesian Forces: Max 0.005876900 RMS 0.001620569 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 = 0.000000583 at pt 68 Maximum DWI gradient std dev = 0.006455170 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 3.24150 # 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 1.718999 0.673175 -0.334725 2 1 0 2.096857 1.268562 0.507244 3 1 0 1.351216 1.263508 -1.184636 4 6 0 1.725697 -0.656319 -0.335021 5 1 0 1.363879 -1.249947 -1.185197 6 1 0 2.109555 -1.248251 0.506672 7 6 0 -0.576375 1.487626 0.591283 8 1 0 -0.023810 1.085156 1.450684 9 1 0 -0.560780 2.581584 0.503014 10 6 0 -1.248096 0.717277 -0.272386 11 1 0 -1.823626 1.180497 -1.093368 12 6 0 -1.240494 -0.729919 -0.272045 13 1 0 -1.811038 -1.199549 -1.092865 14 6 0 -0.560800 -1.492759 0.592056 15 1 0 -0.012594 -1.084086 1.451322 16 1 0 -0.533697 -2.586534 0.504313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098260 0.000000 3 H 1.098228 1.848909 0.000000 4 C 1.329510 2.133620 2.132561 0.000000 5 H 2.132559 3.121618 2.513487 1.098229 0.000000 6 H 2.133627 2.516845 3.121624 1.098261 1.848907 7 C 2.605679 2.683509 2.630538 3.279341 3.796679 8 H 2.528794 2.328293 2.977822 3.046679 3.785004 9 H 3.088887 2.964301 2.870752 4.051456 4.608145 10 C 2.968078 3.478571 2.808380 3.276299 3.394939 11 H 3.658293 4.235552 3.177239 4.067761 4.009449 12 C 3.275851 3.967258 3.394634 2.967773 2.808386 13 H 4.067312 4.891172 4.009354 3.657584 3.176659 14 C 3.278366 3.833436 3.795979 2.605221 2.630965 15 H 3.045709 3.297881 3.784105 2.528964 2.978828 16 H 4.050226 4.667075 4.607415 3.087892 2.870836 6 7 8 9 10 6 H 0.000000 7 C 3.834893 0.000000 8 H 3.299575 1.098125 0.000000 9 H 4.668869 1.097624 1.850868 0.000000 10 C 3.967878 1.338123 2.145503 2.132907 0.000000 11 H 4.891713 2.118493 3.117792 2.471085 1.104454 12 C 3.478203 2.470607 2.782555 3.468254 1.447216 13 H 4.234612 3.403184 3.857940 4.290331 2.159701 14 C 2.682885 2.980427 2.769702 4.075317 2.470606 15 H 2.328697 2.769697 2.169271 3.825825 2.782543 16 H 2.962733 4.075312 3.825822 5.168190 3.468256 11 12 13 14 15 11 H 0.000000 12 C 2.159700 0.000000 13 H 2.380079 1.104453 0.000000 14 C 3.403187 1.338125 2.118496 0.000000 15 H 3.857929 2.145499 3.117790 1.098127 0.000000 16 H 4.290341 2.132912 2.471094 1.097623 1.850872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0837136 3.1706689 2.1172248 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6242439465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000251 -0.000001 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) = 0.838858115823E-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=1.91D-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=3.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.00D-07 Max=3.60D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.51D-08 Max=6.04D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.19D-08 Max=7.01D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-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 0.005064271 -0.000001586 -0.001359616 2 1 0.000443300 0.000002117 -0.000118821 3 1 0.000308824 -0.000003072 -0.000052877 4 6 0.005060291 0.000055611 -0.001359261 5 1 0.000308318 0.000006549 -0.000052879 6 1 0.000442596 0.000002468 -0.000118687 7 6 -0.003547854 0.000909588 0.001054777 8 1 -0.000100914 0.000133284 -0.000061284 9 1 -0.000589270 0.000021937 0.000214100 10 6 -0.001403993 0.000038930 0.000281545 11 1 -0.000173768 -0.000035649 0.000040096 12 6 -0.001405822 -0.000054000 0.000282733 13 1 -0.000174495 0.000033857 0.000040277 14 6 -0.003542133 -0.000947440 0.001056708 15 1 -0.000099759 -0.000134546 -0.000061105 16 1 -0.000589593 -0.000028047 0.000214294 ------------------------------------------------------------------- Cartesian Forces: Max 0.005064271 RMS 0.001366918 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 = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006477376 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 3.49083 # 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 1.738011 0.673077 -0.339548 2 1 0 2.116379 1.268607 0.502052 3 1 0 1.364684 1.263648 -1.186854 4 6 0 1.744692 -0.656018 -0.339842 5 1 0 1.377325 -1.249935 -1.187414 6 1 0 2.129042 -1.248094 0.501487 7 6 0 -0.589289 1.490549 0.594848 8 1 0 -0.027288 1.089723 1.448782 9 1 0 -0.585513 2.585008 0.511435 10 6 0 -1.253889 0.717440 -0.271221 11 1 0 -1.831984 1.179111 -1.091461 12 6 0 -1.246293 -0.730144 -0.270876 13 1 0 -1.819425 -1.198249 -1.090951 14 6 0 -0.573697 -1.495820 0.595627 15 1 0 -0.016034 -1.088697 1.449428 16 1 0 -0.558416 -2.590218 0.512743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098230 0.000000 3 H 1.098214 1.848641 0.000000 4 C 1.329112 2.133335 2.132359 0.000000 5 H 2.132357 3.121466 2.513615 1.098214 0.000000 6 H 2.133341 2.516733 3.121472 1.098231 1.848640 7 C 2.637742 2.716341 2.654045 3.305884 3.815007 8 H 2.547155 2.350235 2.985701 3.063773 3.794268 9 H 3.127045 3.005531 2.904039 4.081517 4.630940 10 C 2.993009 3.501492 2.827305 3.298877 3.410757 11 H 3.683247 4.258740 3.199208 4.089651 4.026057 12 C 3.298456 3.987478 3.410487 2.992698 2.827294 13 H 4.089232 4.910559 4.026001 3.682541 3.198622 14 C 3.304945 3.858409 3.814344 2.637290 2.654464 15 H 3.062835 3.316864 3.793401 2.547323 2.986701 16 H 4.080327 4.695228 4.630251 3.126073 2.904132 6 7 8 9 10 6 H 0.000000 7 C 3.859820 0.000000 8 H 3.318512 1.098048 0.000000 9 H 4.696975 1.097639 1.850975 0.000000 10 C 3.988061 1.337709 2.145123 2.132390 0.000000 11 H 4.911063 2.117763 3.117331 2.469719 1.104594 12 C 3.501100 2.472369 2.784800 3.469708 1.447604 13 H 4.257785 3.403643 3.859639 4.289897 2.159086 14 C 2.715701 2.986410 2.776953 4.081713 2.472368 15 H 2.350607 2.776948 2.178450 3.834090 2.784789 16 H 3.003973 4.081709 3.834088 5.175296 3.469709 11 12 13 14 15 11 H 0.000000 12 C 2.159085 0.000000 13 H 2.377393 1.104593 0.000000 14 C 3.403646 1.337711 2.117766 0.000000 15 H 3.859630 2.145120 3.117330 1.098049 0.000000 16 H 4.289905 2.132395 2.469727 1.097638 1.850978 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0731922 3.1158757 2.0908250 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3189450869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000147 -0.000001 0.000046 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) = 0.832023082404E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=4.65D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.94D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.45D-08 Max=5.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-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 0.004392246 0.000005776 -0.001066003 2 1 0.000398753 0.000001121 -0.000099231 3 1 0.000277318 -0.000003220 -0.000039901 4 6 0.004388347 0.000040874 -0.001065627 5 1 0.000276760 0.000006340 -0.000039858 6 1 0.000398084 0.000002962 -0.000099109 7 6 -0.002876935 0.000632972 0.000764474 8 1 -0.000091866 0.000098545 -0.000055811 9 1 -0.000451792 0.000008058 0.000155625 10 6 -0.001471212 0.000017840 0.000293043 11 1 -0.000175176 -0.000026365 0.000046185 12 6 -0.001472567 -0.000033445 0.000293886 13 1 -0.000175691 0.000024564 0.000046309 14 6 -0.002873129 -0.000663615 0.000765920 15 1 -0.000091021 -0.000099672 -0.000055662 16 1 -0.000452119 -0.000012735 0.000155759 ------------------------------------------------------------------- Cartesian Forces: Max 0.004392246 RMS 0.001163097 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 = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006158311 at pt 36 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 = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 3.74014 # 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 1.757415 0.673006 -0.343960 2 1 0 2.136985 1.268619 0.497013 3 1 0 1.378823 1.263772 -1.188779 4 6 0 1.764078 -0.655742 -0.344251 5 1 0 1.391436 -1.249900 -1.189338 6 1 0 2.149611 -1.247895 0.496453 7 6 0 -0.601583 1.492878 0.597791 8 1 0 -0.030895 1.093491 1.446547 9 1 0 -0.607735 2.587644 0.518514 10 6 0 -1.260912 0.717557 -0.269796 11 1 0 -1.841868 1.177948 -1.088892 12 6 0 -1.253320 -0.730335 -0.269448 13 1 0 -1.829331 -1.197188 -1.088377 14 6 0 -0.585978 -1.498279 0.598576 15 1 0 -0.019611 -1.092510 1.447201 16 1 0 -0.580630 -2.593087 0.519829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098209 0.000000 3 H 1.098206 1.848440 0.000000 4 C 1.328765 2.133061 2.132178 0.000000 5 H 2.132176 3.121308 2.513703 1.098206 0.000000 6 H 2.133066 2.516546 3.121313 1.098210 1.848439 7 C 2.669074 2.749582 2.677000 3.331720 3.832595 8 H 2.565302 2.373181 2.993534 3.080373 3.802946 9 H 3.162853 3.045288 2.934945 4.109673 4.651901 10 C 3.019566 3.526665 2.847995 3.322959 3.428030 11 H 3.710085 4.284225 3.223382 4.113362 4.044599 12 C 3.322566 4.009670 3.427799 3.019246 2.847960 13 H 4.112972 4.932072 4.044584 3.709377 3.222780 14 C 3.330817 3.883371 3.831972 2.668624 2.677405 15 H 3.079469 3.335970 3.802115 2.565466 2.994523 16 H 4.108522 4.722153 4.651254 3.161898 2.935039 6 7 8 9 10 6 H 0.000000 7 C 3.884736 0.000000 8 H 3.337570 1.097990 0.000000 9 H 4.723855 1.097650 1.851076 0.000000 10 C 4.010213 1.337365 2.144785 2.131970 0.000000 11 H 4.932538 2.117164 3.116923 2.468619 1.104711 12 C 3.526246 2.473771 2.786630 3.470828 1.447913 13 H 4.283251 3.403966 3.861013 4.289446 2.158570 14 C 2.748921 2.991198 2.782884 4.086765 2.473770 15 H 2.373519 2.782880 2.186030 3.840818 2.786620 16 H 3.043732 4.086762 3.840816 5.180802 3.470829 11 12 13 14 15 11 H 0.000000 12 C 2.158569 0.000000 13 H 2.375169 1.104710 0.000000 14 C 3.403968 1.337367 2.117167 0.000000 15 H 3.861006 2.144783 3.116922 1.097991 0.000000 16 H 4.289453 2.131974 2.468626 1.097649 1.851078 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0654304 3.0609891 2.0643982 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0167788993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.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) = 0.826192529491E-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=2.61D-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=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.90D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=8.40D-08 Max=5.24D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.81D-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 0.003841120 0.000010550 -0.000828617 2 1 0.000359199 0.000000455 -0.000083040 3 1 0.000248595 -0.000003181 -0.000027973 4 6 0.003837494 0.000030083 -0.000828303 5 1 0.000248036 0.000005981 -0.000027910 6 1 0.000358584 0.000003189 -0.000082934 7 6 -0.002334677 0.000426980 0.000531353 8 1 -0.000079208 0.000070680 -0.000055058 9 1 -0.000345442 0.000001797 0.000111176 10 6 -0.001511140 0.000003670 0.000298868 11 1 -0.000176683 -0.000019249 0.000052064 12 6 -0.001512116 -0.000019566 0.000299418 13 1 -0.000177028 0.000017437 0.000052135 14 6 -0.002332379 -0.000451815 0.000532473 15 1 -0.000078625 -0.000071639 -0.000054923 16 1 -0.000345729 -0.000005373 0.000111271 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841120 RMS 0.001002122 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 = 0.000000368 at pt 34 Maximum DWI gradient std dev = 0.005655809 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24929 NET REACTION COORDINATE UP TO THIS POINT = 3.98943 # 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 1.777104 0.672958 -0.347906 2 1 0 2.158512 1.268611 0.492189 3 1 0 1.393440 1.263887 -1.190317 4 6 0 1.783746 -0.655486 -0.348196 5 1 0 1.406022 -1.249850 -1.190874 6 1 0 2.171099 -1.247669 0.491634 7 6 0 -0.613154 1.494655 0.600051 8 1 0 -0.034307 1.096438 1.443765 9 1 0 -0.627460 2.589601 0.524279 10 6 0 -1.269142 0.717637 -0.268112 11 1 0 -1.853397 1.177007 -1.085560 12 6 0 -1.261554 -0.730501 -0.267762 13 1 0 -1.840878 -1.196366 -1.085043 14 6 0 -0.597541 -1.500179 0.600842 15 1 0 -0.023003 -1.095501 1.444427 16 1 0 -0.600351 -2.595251 0.525601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098196 0.000000 3 H 1.098203 1.848292 0.000000 4 C 1.328461 2.132803 2.132017 0.000000 5 H 2.132015 3.121152 2.513768 1.098203 0.000000 6 H 2.132807 2.516311 3.121157 1.098197 1.848291 7 C 2.699471 2.782960 2.699092 3.356697 3.849259 8 H 2.582757 2.396580 3.000815 3.096075 3.810635 9 H 3.196272 3.083454 2.963342 4.135906 4.670994 10 C 3.047619 3.553934 2.870226 3.348434 3.446592 11 H 3.738815 4.311972 3.249689 4.138907 4.065039 12 C 3.348069 4.033712 3.446402 3.047286 2.870161 13 H 4.138543 4.955693 4.065063 3.738100 3.249064 14 C 3.355829 3.908176 3.848678 2.699020 2.699477 15 H 3.095205 3.354817 3.809843 2.582916 3.001791 16 H 4.134791 4.747829 4.670388 3.195329 2.963431 6 7 8 9 10 6 H 0.000000 7 C 3.909496 0.000000 8 H 3.356368 1.097950 0.000000 9 H 4.749488 1.097658 1.851167 0.000000 10 C 4.034216 1.337081 2.144489 2.131640 0.000000 11 H 4.956124 2.116693 3.116579 2.467778 1.104806 12 C 3.553484 2.474842 2.788040 3.471669 1.448159 13 H 4.310974 3.404180 3.862062 4.289038 2.158163 14 C 2.782276 2.994875 2.787503 4.090606 2.474841 15 H 2.396885 2.787501 2.191969 3.846040 2.788033 16 H 3.081894 4.090604 3.846037 5.184923 3.471670 11 12 13 14 15 11 H 0.000000 12 C 2.158162 0.000000 13 H 2.373406 1.104805 0.000000 14 C 3.404182 1.337083 2.116695 0.000000 15 H 3.862056 2.144487 3.116579 1.097950 0.000000 16 H 4.289044 2.131644 2.467784 1.097657 1.851168 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0603505 3.0064584 2.0380733 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7196134383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.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) = 0.821144554712E-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=1.80D-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=2.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.55D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.86D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.36D-08 Max=4.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.17D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.85D-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 0.003392112 0.000013598 -0.000639665 2 1 0.000325164 -0.000000068 -0.000070156 3 1 0.000222827 -0.000003110 -0.000017300 4 6 0.003388834 0.000022154 -0.000639442 5 1 0.000222296 0.000005625 -0.000017234 6 1 0.000324612 0.000003338 -0.000070067 7 6 -0.001905107 0.000281277 0.000346401 8 1 -0.000064794 0.000050159 -0.000058341 9 1 -0.000266261 -0.000000655 0.000078399 10 6 -0.001524146 -0.000004726 0.000301648 11 1 -0.000177848 -0.000014242 0.000058103 12 6 -0.001524821 -0.000011206 0.000301966 13 1 -0.000178065 0.000012423 0.000058125 14 6 -0.001903896 -0.000301520 0.000347304 15 1 -0.000064412 -0.000050939 -0.000058207 16 1 -0.000266496 -0.000002106 0.000078466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003392112 RMS 0.000876430 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 = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005185566 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24930 NET REACTION COORDINATE UP TO THIS POINT = 4.23873 # 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 1.796951 0.672930 -0.351358 2 1 0 2.180798 1.268593 0.487609 3 1 0 1.408314 1.263996 -1.191390 4 6 0 1.803573 -0.655249 -0.351647 5 1 0 1.420861 -1.249793 -1.191945 6 1 0 2.193344 -1.247426 0.487058 7 6 0 -0.623952 1.495967 0.601600 8 1 0 -0.037213 1.098654 1.440241 9 1 0 -0.644894 2.591016 0.528820 10 6 0 -1.278482 0.717687 -0.266175 11 1 0 -1.866607 1.176262 -1.081392 12 6 0 -1.270896 -0.730649 -0.265822 13 1 0 -1.854099 -1.195756 -1.080875 14 6 0 -0.608335 -1.501605 0.602396 15 1 0 -0.025897 -1.097755 1.440913 16 1 0 -0.617785 -2.596848 0.530146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098189 0.000000 3 H 1.098204 1.848186 0.000000 4 C 1.328196 2.132561 2.131877 0.000000 5 H 2.131875 3.121005 2.513820 1.098204 0.000000 6 H 2.132566 2.516050 3.121010 1.098190 1.848185 7 C 2.728789 2.816259 2.720060 3.380723 3.864875 8 H 2.599081 2.419908 3.007052 3.110551 3.817013 9 H 3.227440 3.120101 2.989275 4.160342 4.688303 10 C 3.076937 3.583058 2.893674 3.375103 3.466191 11 H 3.769343 4.341863 3.277942 4.166195 4.087225 12 C 3.374764 4.059411 3.466042 3.076591 2.893574 13 H 4.165854 4.981320 4.087289 3.768618 3.277288 14 C 3.379889 3.932739 3.864336 2.728335 2.720424 15 H 3.109716 3.373113 3.816260 2.599238 3.008017 16 H 4.159260 4.772369 4.687737 3.226505 2.989353 6 7 8 9 10 6 H 0.000000 7 C 3.934016 0.000000 8 H 3.374616 1.097925 0.000000 9 H 4.773989 1.097665 1.851245 0.000000 10 C 4.059877 1.336847 2.144234 2.131387 0.000000 11 H 4.981717 2.116333 3.116302 2.467163 1.104881 12 C 3.582576 2.475636 2.789082 3.472289 1.448356 13 H 4.340839 3.404314 3.862825 4.288698 2.157855 14 C 2.815549 2.997613 2.790970 4.093446 2.475636 15 H 2.420181 2.790969 2.196438 3.849948 2.789076 16 H 3.118533 4.093444 3.849945 5.187935 3.472289 11 12 13 14 15 11 H 0.000000 12 C 2.157854 0.000000 13 H 2.372051 1.104880 0.000000 14 C 3.404316 1.336849 2.116335 0.000000 15 H 3.862821 2.144233 3.116302 1.097925 0.000000 16 H 4.288703 2.131390 2.467168 1.097664 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): 4.0577244 2.9527412 2.0119751 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4290077868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000144 0.000001 -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) = 0.816700420689E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-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=2.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.30D-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= 45 RMS=8.32D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.76D-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 0.003027319 0.000015564 -0.000491141 2 1 0.000296588 -0.000000557 -0.000060317 3 1 0.000199915 -0.000003119 -0.000007846 4 6 0.003024407 0.000016238 -0.000491013 5 1 0.000199425 0.000005379 -0.000007783 6 1 0.000296097 0.000003516 -0.000060244 7 6 -0.001570008 0.000182970 0.000200561 8 1 -0.000050574 0.000036269 -0.000064353 9 1 -0.000208692 -0.000001529 0.000054467 10 6 -0.001514594 -0.000008421 0.000303678 11 1 -0.000177997 -0.000011097 0.000064286 12 6 -0.001515026 -0.000007328 0.000303818 13 1 -0.000178128 0.000009280 0.000064266 14 6 -0.001569522 -0.000199643 0.000201319 15 1 -0.000050329 -0.000036880 -0.000064211 16 1 -0.000208880 -0.000000640 0.000054514 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027319 RMS 0.000778550 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 = 0.000000222 at pt 34 Maximum DWI gradient std dev = 0.004918819 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 4.48804 # 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 1.816838 0.672919 -0.354314 2 1 0 2.203707 1.268572 0.483268 3 1 0 1.423216 1.264103 -1.191943 4 6 0 1.823440 -0.655029 -0.354601 5 1 0 1.435729 -1.249731 -1.192497 6 1 0 2.216215 -1.247175 0.482720 7 6 0 -0.633976 1.496921 0.602441 8 1 0 -0.039380 1.100293 1.435841 9 1 0 -0.660350 2.592027 0.532247 10 6 0 -1.288782 0.717713 -0.263994 11 1 0 -1.881436 1.175670 -1.076356 12 6 0 -1.281198 -0.730781 -0.263642 13 1 0 -1.868933 -1.195316 -1.075841 14 6 0 -0.618357 -1.502666 0.603242 15 1 0 -0.028061 -1.099423 1.436522 16 1 0 -0.633242 -2.598022 0.533577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098187 0.000000 3 H 1.098207 1.848112 0.000000 4 C 1.327964 2.132339 2.131757 0.000000 5 H 2.131754 3.120870 2.513865 1.098207 0.000000 6 H 2.132343 2.515778 3.120874 1.098187 1.848111 7 C 2.756963 2.849349 2.739718 3.403779 3.879378 8 H 2.613972 2.442776 3.011854 3.123610 3.821874 9 H 3.256597 3.155432 3.012883 4.183191 4.703977 10 C 3.107256 3.613769 2.917973 3.402728 3.486534 11 H 3.801491 4.373723 3.307855 4.195056 4.110918 12 C 3.402414 4.086545 3.486425 3.106894 2.917837 13 H 4.194736 5.008789 4.111018 3.800752 3.307168 14 C 3.402977 3.957044 3.878881 2.756506 2.740059 15 H 3.122809 3.390705 3.821163 2.614128 3.012809 16 H 4.182140 4.795973 4.703450 3.255667 3.012949 6 7 8 9 10 6 H 0.000000 7 C 3.958280 0.000000 8 H 3.392161 1.097912 0.000000 9 H 4.797556 1.097671 1.851311 0.000000 10 C 4.086976 1.336655 2.144018 2.131193 0.000000 11 H 5.009155 2.116062 3.116084 2.466723 1.104941 12 C 3.613255 2.476218 2.789836 3.472744 1.448515 13 H 4.372669 3.404393 3.863370 4.288426 2.157626 14 C 2.848613 2.999627 2.793534 4.095524 2.476217 15 H 2.443019 2.793533 2.199746 3.852831 2.789831 16 H 3.153851 4.095522 3.852829 5.190120 3.472744 11 12 13 14 15 11 H 0.000000 12 C 2.157626 0.000000 13 H 2.371020 1.104940 0.000000 14 C 3.404394 1.336656 2.116063 0.000000 15 H 3.863367 2.144017 3.116084 1.097912 0.000000 16 H 4.288429 2.131195 2.466727 1.097670 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): 4.0572310 2.9002173 1.9862045 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1459846528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000215 0.000001 -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) = 0.812722709354E-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=5.84D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=8.29D-08 Max=4.93D-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=9.62D-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 0.002730222 0.000016917 -0.000375206 2 1 0.000272978 -0.000001080 -0.000053163 3 1 0.000179625 -0.000003276 0.000000573 4 6 0.002727663 0.000011679 -0.000375164 5 1 0.000179180 0.000005311 0.000000628 6 1 0.000272544 0.000003784 -0.000053104 7 6 -0.001310622 0.000118848 0.000085661 8 1 -0.000037948 0.000027576 -0.000071731 9 1 -0.000167148 -0.000001825 0.000036873 10 6 -0.001488539 -0.000008585 0.000306064 11 1 -0.000176711 -0.000009424 0.000070451 12 6 -0.001488778 -0.000006821 0.000306073 13 1 -0.000176788 0.000007622 0.000070395 14 6 -0.001310592 -0.000132764 0.000086321 15 1 -0.000037786 -0.000028043 -0.000071578 16 1 -0.000167299 0.000000081 0.000036906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730222 RMS 0.000701821 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 = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005068312 at pt 17 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 4.73736 # 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 1.836673 0.672921 -0.356792 2 1 0 2.227150 1.268554 0.479130 3 1 0 1.437941 1.264205 -1.191939 4 6 0 1.843255 -0.654824 -0.357079 5 1 0 1.450420 -1.249669 -1.192492 6 1 0 2.239620 -1.246922 0.478584 7 6 0 -0.643263 1.497622 0.602604 8 1 0 -0.040684 1.101524 1.430499 9 1 0 -0.674157 2.592759 0.534678 10 6 0 -1.299882 0.717720 -0.261585 11 1 0 -1.897748 1.175189 -1.070461 12 6 0 -1.292298 -0.730903 -0.261232 13 1 0 -1.885246 -1.195001 -1.069952 14 6 0 -0.627646 -1.503466 0.603409 15 1 0 -0.029366 -1.100673 1.431192 16 1 0 -0.647051 -2.598899 0.536011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098188 0.000000 3 H 1.098214 1.848063 0.000000 4 C 1.327761 2.132136 2.131653 0.000000 5 H 2.131651 3.120749 2.513905 1.098214 0.000000 6 H 2.132139 2.515507 3.120753 1.098188 1.848063 7 C 2.784000 2.882185 2.757948 3.425900 3.892748 8 H 2.627276 2.464969 3.014959 3.135191 3.825125 9 H 3.284016 3.189699 3.034340 4.204687 4.718177 10 C 3.138319 3.645824 2.942768 3.431080 3.507331 11 H 3.835035 4.407349 3.339087 4.225277 4.135826 12 C 3.430789 4.114910 3.507261 3.137941 2.942595 13 H 4.224974 5.037912 4.135958 3.834280 3.338364 14 C 3.425130 3.981130 3.892291 2.783538 2.758266 15 H 3.134426 3.407568 3.824455 2.627433 3.015905 16 H 4.203663 4.818865 4.717688 3.283087 3.034391 6 7 8 9 10 6 H 0.000000 7 C 3.982326 0.000000 8 H 3.408978 1.097910 0.000000 9 H 4.820414 1.097676 1.851368 0.000000 10 C 4.115306 1.336495 2.143836 2.131041 0.000000 11 H 5.038251 2.115855 3.115913 2.466405 1.104989 12 C 3.645278 2.476648 2.790391 3.473083 1.448644 13 H 4.406265 3.404436 3.863766 4.288205 2.157455 14 C 2.881424 3.001129 2.795456 4.097066 2.476648 15 H 2.465187 2.795455 2.202227 3.854989 2.790388 16 H 3.188104 4.097064 3.854986 5.191729 3.473083 11 12 13 14 15 11 H 0.000000 12 C 2.157454 0.000000 13 H 2.370223 1.104989 0.000000 14 C 3.404437 1.336496 2.115856 0.000000 15 H 3.863764 2.143835 3.115913 1.097910 0.000000 16 H 4.288208 2.131043 2.466408 1.097676 1.851368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0585313 2.8491483 1.9608327 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8710464528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000272 0.000001 -0.000037 Rot= 1.000000 0.000001 -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) = 0.809109210052E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-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=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.46D-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= 43 RMS=8.26D-08 Max=4.94D-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 0.002486340 0.000017997 -0.000284733 2 1 0.000253607 -0.000001689 -0.000048309 3 1 0.000161655 -0.000003618 0.000008210 4 6 0.002484110 0.000007977 -0.000284760 5 1 0.000161254 0.000005453 0.000008257 6 1 0.000253224 0.000004188 -0.000048262 7 6 -0.001109671 0.000077470 -0.000005095 8 1 -0.000027573 0.000022509 -0.000079436 9 1 -0.000136950 -0.000001911 0.000023750 10 6 -0.001451770 -0.000006347 0.000308873 11 1 -0.000173937 -0.000008791 0.000076404 12 6 -0.001451852 -0.000008614 0.000308784 13 1 -0.000173986 0.000007019 0.000076318 14 6 -0.001109922 -0.000089262 -0.000004500 15 1 -0.000027456 -0.000022858 -0.000079271 16 1 -0.000137072 0.000000476 0.000023771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486340 RMS 0.000640808 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 = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005716166 at pt 17 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.98671 # 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 1.856389 0.672935 -0.358828 2 1 0 2.251077 1.268542 0.475138 3 1 0 1.452310 1.264304 -1.191352 4 6 0 1.862954 -0.654633 -0.359115 5 1 0 1.464756 -1.249606 -1.191904 6 1 0 2.263511 -1.246672 0.474593 7 6 0 -0.651875 1.498157 0.602135 8 1 0 -0.041088 1.102488 1.424207 9 1 0 -0.686610 2.593306 0.536223 10 6 0 -1.311630 0.717713 -0.258961 11 1 0 -1.915368 1.174781 -1.063748 12 6 0 -1.304046 -0.731017 -0.258610 13 1 0 -1.902864 -1.194772 -1.063246 14 6 0 -0.636261 -1.504091 0.602945 15 1 0 -0.029775 -1.101648 1.424913 16 1 0 -0.659508 -2.599576 0.537557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098192 0.000000 3 H 1.098222 1.848035 0.000000 4 C 1.327584 2.131952 2.131564 0.000000 5 H 2.131562 3.120641 2.513941 1.098222 0.000000 6 H 2.131955 2.515246 3.120644 1.098192 1.848034 7 C 2.809952 2.914787 2.774685 3.447154 3.904984 8 H 2.638969 2.486429 3.016218 3.145328 3.826742 9 H 3.309953 3.223156 3.053807 4.225046 4.731043 10 C 3.169909 3.679021 2.967739 3.459963 3.528320 11 H 3.869743 4.442547 3.371283 4.256639 4.161647 12 C 3.459693 4.144336 3.528287 3.169514 2.967530 13 H 4.256350 5.068507 4.161810 3.868970 3.370523 14 C 3.446412 4.005065 3.904567 2.809486 2.774981 15 H 3.144598 3.423764 3.826114 2.639129 3.017159 16 H 4.224047 4.841254 4.730589 3.309024 3.053843 6 7 8 9 10 6 H 0.000000 7 C 4.006224 0.000000 8 H 3.425128 1.097915 0.000000 9 H 4.842773 1.097681 1.851419 0.000000 10 C 4.144700 1.336359 2.143685 2.130920 0.000000 11 H 5.068822 2.115692 3.115778 2.466164 1.105030 12 C 3.678444 2.476978 2.790820 3.473343 1.448749 13 H 4.441432 3.404457 3.864070 4.288019 2.157320 14 C 2.914003 3.002289 2.796955 4.098250 2.476978 15 H 2.486624 2.796955 2.204166 3.856669 2.790817 16 H 3.221545 4.098249 3.856666 5.192953 3.473343 11 12 13 14 15 11 H 0.000000 12 C 2.157319 0.000000 13 H 2.369586 1.105030 0.000000 14 C 3.404458 1.336360 2.115693 0.000000 15 H 3.864068 2.143685 3.115777 1.097915 0.000000 16 H 4.288022 2.130921 2.466167 1.097681 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): 4.0613248 2.7996818 1.9359068 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6043280384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000315 0.000002 -0.000047 Rot= 1.000000 0.000001 -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) = 0.805785285035E-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=1.80D-03 Max=1.85D-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= 43 RMS=8.24D-08 Max=4.94D-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 0.002283631 0.000019046 -0.000213679 2 1 0.000237697 -0.000002430 -0.000045418 3 1 0.000145674 -0.000004168 0.000015346 4 6 0.002281705 0.000004757 -0.000213760 5 1 0.000145313 0.000005826 0.000015386 6 1 0.000237357 0.000004762 -0.000045380 7 6 -0.000952678 0.000050228 -0.000077138 8 1 -0.000019529 0.000019732 -0.000086840 9 1 -0.000114590 -0.000001930 0.000013813 10 6 -0.001408798 -0.000002644 0.000311698 11 1 -0.000169877 -0.000008818 0.000081984 12 6 -0.001408759 -0.000011816 0.000311542 13 1 -0.000169918 0.000007090 0.000081873 14 6 -0.000953103 -0.000060377 -0.000076592 15 1 -0.000019432 -0.000019985 -0.000086661 16 1 -0.000114695 0.000000724 0.000013825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283631 RMS 0.000591343 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 = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006720087 at pt 17 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 5.23607 # 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 1.875945 0.672959 -0.360459 2 1 0 2.275476 1.268540 0.471225 3 1 0 1.466170 1.264397 -1.190159 4 6 0 1.882492 -0.654453 -0.360747 5 1 0 1.478584 -1.249543 -1.190712 6 1 0 2.287876 -1.246428 0.470680 7 6 0 -0.659879 1.498584 0.601086 8 1 0 -0.040619 1.103288 1.416990 9 1 0 -0.697950 2.593735 0.536984 10 6 0 -1.323895 0.717693 -0.256141 11 1 0 -1.934114 1.174419 -1.056269 12 6 0 -1.316310 -0.731123 -0.255791 13 1 0 -1.921606 -1.194600 -1.055776 14 6 0 -0.644268 -1.504603 0.601901 15 1 0 -0.029313 -1.102450 1.417709 16 1 0 -0.670851 -2.600123 0.538320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098199 0.000000 3 H 1.098233 1.848023 0.000000 4 C 1.327428 2.131786 2.131486 0.000000 5 H 2.131485 3.120546 2.513971 1.098233 0.000000 6 H 2.131789 2.514998 3.120549 1.098199 1.848022 7 C 2.834895 2.947217 2.789890 3.467613 3.916091 8 H 2.649099 2.507204 3.015559 3.154101 3.826735 9 H 3.334624 3.256029 3.071413 4.244446 4.742680 10 C 3.201852 3.713214 2.992614 3.489218 3.549272 11 H 3.905402 4.479145 3.404109 4.288940 4.188099 12 C 3.488967 4.174701 3.549274 3.201442 2.992369 13 H 4.288663 5.100420 4.188288 3.904611 3.403310 14 C 3.466899 4.028933 3.915711 2.834424 2.790165 15 H 3.153406 3.439400 3.826149 2.649265 3.016497 16 H 4.243471 4.863322 4.742259 3.333694 3.071432 6 7 8 9 10 6 H 0.000000 7 C 4.030056 0.000000 8 H 3.440720 1.097926 0.000000 9 H 4.864812 1.097686 1.851466 0.000000 10 C 4.175037 1.336243 2.143560 2.130818 0.000000 11 H 5.100713 2.115558 3.115669 2.465971 1.105066 12 C 3.712608 2.477243 2.791173 3.473549 1.448837 13 H 4.478001 3.404466 3.864321 4.287855 2.157207 14 C 2.946412 3.003228 2.798189 4.099204 2.477243 15 H 2.507381 2.798189 2.205767 3.858047 2.791171 16 H 3.254403 4.099202 3.858045 5.193929 3.473549 11 12 13 14 15 11 H 0.000000 12 C 2.157206 0.000000 13 H 2.369052 1.105066 0.000000 14 C 3.404467 1.336244 2.115558 0.000000 15 H 3.864320 2.143559 3.115669 1.097925 0.000000 16 H 4.287857 2.130819 2.465973 1.097685 1.851465 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653754 2.7518775 1.9114572 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3457645808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000349 0.000002 -0.000056 Rot= 1.000000 0.000001 -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) = 0.802696737639E-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=1.80D-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=4.43D-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=8.22D-08 Max=4.94D-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 0.002112495 0.000020254 -0.000157200 2 1 0.000224526 -0.000003349 -0.000044232 3 1 0.000131359 -0.000004952 0.000022274 4 6 0.002110850 0.000001726 -0.000157322 5 1 0.000131034 0.000006450 0.000022308 6 1 0.000224223 0.000005547 -0.000044200 7 6 -0.000828290 0.000031334 -0.000134768 8 1 -0.000013574 0.000018290 -0.000093643 9 1 -0.000097617 -0.000001951 0.000006190 10 6 -0.001362705 0.000001847 0.000314128 11 1 -0.000164827 -0.000009224 0.000087095 12 6 -0.001362573 -0.000015780 0.000313922 13 1 -0.000164871 0.000007549 0.000086963 14 6 -0.000828837 -0.000040187 -0.000134257 15 1 -0.000013481 -0.000018476 -0.000093454 16 1 -0.000097710 0.000000919 0.000006195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002112495 RMS 0.000550351 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 = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008046552 at pt 17 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 5.48544 # 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 1.895313 0.672991 -0.361721 2 1 0 2.300363 1.268548 0.467316 3 1 0 1.479388 1.264484 -1.188334 4 6 0 1.901844 -0.654283 -0.362009 5 1 0 1.491773 -1.249480 -1.188888 6 1 0 2.312733 -1.246189 0.466770 7 6 0 -0.667338 1.498942 0.599508 8 1 0 -0.039331 1.103986 1.408886 9 1 0 -0.708363 2.594085 0.537055 10 6 0 -1.336570 0.717665 -0.253141 11 1 0 -1.953817 1.174087 -1.048079 12 6 0 -1.328985 -0.731225 -0.252792 13 1 0 -1.941302 -1.194468 -1.047596 14 6 0 -0.651731 -1.505041 0.600328 15 1 0 -0.028035 -1.103141 1.409620 16 1 0 -0.681268 -2.600584 0.538392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098207 0.000000 3 H 1.098247 1.848024 0.000000 4 C 1.327290 2.131638 2.131420 0.000000 5 H 2.131418 3.120464 2.513995 1.098247 0.000000 6 H 2.131640 2.514768 3.120467 1.098207 1.848024 7 C 2.858904 2.979565 2.803530 3.487347 3.926060 8 H 2.657754 2.527411 3.012942 3.161605 3.825117 9 H 3.358203 3.288517 3.087242 4.263027 4.753154 10 C 3.234015 3.748308 3.017154 3.518724 3.569987 11 H 3.941824 4.517011 3.437257 4.322008 4.214925 12 C 3.518491 4.205926 3.570021 3.233590 3.016876 13 H 4.321740 5.133530 4.215136 3.941015 3.436422 14 C 3.486659 4.052820 3.925716 2.858431 2.803786 15 H 3.160943 3.454604 3.824570 2.657927 3.013880 16 H 4.262072 4.885218 4.752764 3.357272 3.087246 6 7 8 9 10 6 H 0.000000 7 C 4.053910 0.000000 8 H 3.455881 1.097941 0.000000 9 H 4.886683 1.097690 1.851510 0.000000 10 C 4.206235 1.336142 2.143457 2.130730 0.000000 11 H 5.133805 2.115443 3.115581 2.465806 1.105098 12 C 3.747675 2.477465 2.791483 3.473718 1.448909 13 H 4.515839 3.404467 3.864543 4.287703 2.157107 14 C 2.978740 3.004023 2.799254 4.100006 2.477465 15 H 2.527573 2.799255 2.207157 3.859236 2.791482 16 H 3.286877 4.100005 3.859233 5.194740 3.473718 11 12 13 14 15 11 H 0.000000 12 C 2.157107 0.000000 13 H 2.368589 1.105098 0.000000 14 C 3.404468 1.336143 2.115444 0.000000 15 H 3.864542 2.143456 3.115580 1.097940 0.000000 16 H 4.287705 2.130731 2.465808 1.097690 1.851508 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0705126 2.7057383 1.8875030 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0952153289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000374 0.000002 -0.000064 Rot= 1.000000 0.000001 -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) = 0.799804038586E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=2.90D-05 Max=1.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-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=8.20D-08 Max=4.94D-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=9.21D-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 0.001965508 0.000021784 -0.000111557 2 1 0.000213478 -0.000004503 -0.000044591 3 1 0.000118424 -0.000006007 0.000029287 4 6 0.001964127 -0.000001360 -0.000111707 5 1 0.000118129 0.000007361 0.000029317 6 1 0.000213205 0.000006591 -0.000044563 7 6 -0.000728002 0.000017237 -0.000181378 8 1 -0.000009354 0.000017584 -0.000099763 9 1 -0.000084372 -0.000002007 0.000000268 10 6 -0.001315396 0.000006691 0.000315926 11 1 -0.000159068 -0.000009826 0.000091709 12 6 -0.001315195 -0.000020090 0.000315685 13 1 -0.000159123 0.000008209 0.000091560 14 6 -0.000728644 -0.000025053 -0.000180896 15 1 -0.000009259 -0.000017722 -0.000099565 16 1 -0.000084459 0.000001111 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965508 RMS 0.000515613 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 = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009662305 at pt 17 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 5.73482 # 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 1.914475 0.673029 -0.362645 2 1 0 2.325778 1.268569 0.463334 3 1 0 1.491839 1.264563 -1.185839 4 6 0 1.920992 -0.654123 -0.362934 5 1 0 1.504197 -1.249418 -1.186395 6 1 0 2.338121 -1.245958 0.462787 7 6 0 -0.674308 1.499253 0.597445 8 1 0 -0.037293 1.104619 1.399936 9 1 0 -0.717990 2.594384 0.536515 10 6 0 -1.349571 0.717629 -0.249976 11 1 0 -1.974326 1.173777 -1.039227 12 6 0 -1.341984 -0.731321 -0.249630 13 1 0 -1.961804 -1.194364 -1.038756 14 6 0 -0.658706 -1.505426 0.598269 15 1 0 -0.026007 -1.103760 1.400685 16 1 0 -0.690899 -2.600984 0.537853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098216 0.000000 3 H 1.098263 1.848037 0.000000 4 C 1.327169 2.131506 2.131361 0.000000 5 H 2.131360 3.120394 2.514011 1.098263 0.000000 6 H 2.131508 2.514557 3.120396 1.098216 1.848037 7 C 2.882050 3.011929 2.815559 3.506413 3.934865 8 H 2.665025 2.547196 3.008332 3.167927 3.821883 9 H 3.380823 3.320793 3.101334 4.280891 4.762494 10 C 3.266294 3.784249 3.041149 3.548386 3.590285 11 H 3.978854 4.556047 3.470452 4.355696 4.241893 12 C 3.548168 4.237967 3.590348 3.265855 3.040839 13 H 4.355436 5.167753 4.242123 3.978027 3.469581 14 C 3.505750 4.076813 3.934555 2.881574 2.815797 15 H 3.167299 3.469506 3.821377 2.665207 3.009273 16 H 4.279957 4.907070 4.762133 3.379890 3.101323 6 7 8 9 10 6 H 0.000000 7 C 4.077872 0.000000 8 H 3.470742 1.097960 0.000000 9 H 4.908510 1.097694 1.851552 0.000000 10 C 4.238251 1.336053 2.143372 2.130651 0.000000 11 H 5.168013 2.115343 3.115509 2.465658 1.105127 12 C 3.783591 2.477658 2.791767 3.473861 1.448970 13 H 4.554849 3.404464 3.864749 4.287559 2.157016 14 C 3.011088 3.004720 2.800207 4.100704 2.477658 15 H 2.547347 2.800208 2.208408 3.860298 2.791766 16 H 3.319140 4.100703 3.860295 5.195438 3.473861 11 12 13 14 15 11 H 0.000000 12 C 2.157016 0.000000 13 H 2.368174 1.105127 0.000000 14 C 3.404464 1.336054 2.115343 0.000000 15 H 3.864749 2.143372 3.115508 1.097959 0.000000 16 H 4.287561 2.130652 2.465659 1.097694 1.851550 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766210 2.6612366 1.8640565 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8525403171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000394 0.000002 -0.000071 Rot= 1.000000 0.000001 -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) = 0.797077985667E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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=1.87D-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=8.18D-08 Max=4.94D-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 0.001837050 0.000023796 -0.000073929 2 1 0.000204040 -0.000005960 -0.000046436 3 1 0.000106647 -0.000007391 0.000036690 4 6 0.001835916 -0.000004724 -0.000074098 5 1 0.000106376 0.000008612 0.000036717 6 1 0.000203791 0.000007958 -0.000046413 7 6 -0.000645584 0.000005902 -0.000219644 8 1 -0.000006522 0.000017269 -0.000105234 9 1 -0.000073749 -0.000002110 -0.000004399 10 6 -0.001267970 0.000011636 0.000317043 11 1 -0.000152821 -0.000010517 0.000095853 12 6 -0.001267721 -0.000024507 0.000316778 13 1 -0.000152892 0.000008966 0.000095691 14 6 -0.000646310 -0.000012876 -0.000219185 15 1 -0.000006418 -0.000017376 -0.000105030 16 1 -0.000073834 0.000001322 -0.000004404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837050 RMS 0.000485550 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 = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011561134 at pt 17 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 5.98421 # 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 1.933417 0.673074 -0.363255 2 1 0 2.351779 1.268603 0.459195 3 1 0 1.503399 1.264633 -1.182623 4 6 0 1.939922 -0.653971 -0.363545 5 1 0 1.515733 -1.249357 -1.183181 6 1 0 2.364097 -1.245733 0.458646 7 6 0 -0.680835 1.499530 0.594932 8 1 0 -0.034569 1.105204 1.390176 9 1 0 -0.726936 2.594644 0.535429 10 6 0 -1.362829 0.717587 -0.246660 11 1 0 -1.995515 1.173481 -1.029754 12 6 0 -1.355241 -0.731415 -0.246317 13 1 0 -1.982985 -1.194282 -1.029296 14 6 0 -0.665238 -1.505773 0.595761 15 1 0 -0.023295 -1.104324 1.390941 16 1 0 -0.699850 -2.601338 0.536767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098228 0.000000 3 H 1.098282 1.848061 0.000000 4 C 1.327061 2.131389 2.131311 0.000000 5 H 2.131309 3.120335 2.514021 1.098282 0.000000 6 H 2.131391 2.514366 3.120337 1.098228 1.848061 7 C 2.904387 3.044420 2.825908 3.524856 3.942458 8 H 2.670997 2.566725 3.001676 3.173145 3.817009 9 H 3.402579 3.353010 3.113684 4.298114 4.770695 10 C 3.298608 3.821015 3.064400 3.578127 3.609994 11 H 4.016359 4.596191 3.503438 4.389884 4.268788 12 C 3.577923 4.270809 3.610083 3.298156 3.064061 13 H 4.389628 5.203036 4.269033 4.015515 3.502534 14 C 3.524216 4.101000 3.942181 2.903910 2.826131 15 H 3.172549 3.484237 3.816541 2.671190 3.002622 16 H 4.297198 4.928985 4.770361 3.401646 3.113660 6 7 8 9 10 6 H 0.000000 7 C 4.102030 0.000000 8 H 3.485434 1.097982 0.000000 9 H 4.930403 1.097698 1.851592 0.000000 10 C 4.271072 1.335975 2.143305 2.130579 0.000000 11 H 5.203282 2.115253 3.115450 2.465521 1.105155 12 C 3.820336 2.477829 2.792034 3.473983 1.449021 13 H 4.594969 3.404458 3.864946 4.287422 2.156932 14 C 3.043566 3.005343 2.801079 4.101325 2.477829 15 H 2.566867 2.801079 2.209558 3.861266 2.792033 16 H 3.351348 4.101324 3.861264 5.196053 3.473983 11 12 13 14 15 11 H 0.000000 12 C 2.156931 0.000000 13 H 2.367796 1.105154 0.000000 14 C 3.404459 1.335975 2.115253 0.000000 15 H 3.864946 2.143305 3.115449 1.097981 0.000000 16 H 4.287423 2.130580 2.465522 1.097698 1.851591 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836271 2.6183325 1.8411263 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6176447576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000410 0.000002 -0.000077 Rot= 1.000000 0.000001 -0.000183 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) = 0.794496555447E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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=2.38D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.84D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-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=8.16D-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=9.04D-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 0.001722919 0.000026474 -0.000042219 2 1 0.000195785 -0.000007812 -0.000049813 3 1 0.000095876 -0.000009188 0.000044806 4 6 0.001722024 -0.000008595 -0.000042396 5 1 0.000095622 0.000010285 0.000044831 6 1 0.000195552 0.000009734 -0.000049792 7 6 -0.000576541 -0.000003779 -0.000251646 8 1 -0.000004778 0.000017163 -0.000110141 9 1 -0.000065008 -0.000002254 -0.000008145 10 6 -0.001221023 0.000016555 0.000317544 11 1 -0.000146247 -0.000011243 0.000099585 12 6 -0.001220741 -0.000028908 0.000317264 13 1 -0.000146337 0.000009762 0.000099415 14 6 -0.000577346 -0.000002497 -0.000251209 15 1 -0.000004663 -0.000017253 -0.000109934 16 1 -0.000065095 0.000001557 -0.000008151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722919 RMS 0.000459043 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 = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013777717 at pt 17 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 6.23360 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.952128 0.673124 -0.363569 2 1 0 2.378437 1.268651 0.454808 3 1 0 1.513937 1.264694 -1.178619 4 6 0 1.958621 -0.653827 -0.363860 5 1 0 1.526250 -1.249297 -1.179178 6 1 0 2.390734 -1.245515 0.454257 7 6 0 -0.686954 1.499779 0.591997 8 1 0 -0.031216 1.105751 1.379632 9 1 0 -0.735278 2.594874 0.533848 10 6 0 -1.376287 0.717540 -0.243206 11 1 0 -2.017277 1.173199 -1.019691 12 6 0 -1.368698 -0.731505 -0.242866 13 1 0 -2.004739 -1.194218 -1.019248 14 6 0 -0.671364 -1.506088 0.592831 15 1 0 -0.019954 -1.104844 1.380413 16 1 0 -0.708197 -2.601656 0.535186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098241 0.000000 3 H 1.098305 1.848096 0.000000 4 C 1.326966 2.131287 2.131267 0.000000 5 H 2.131265 3.120288 2.514022 1.098304 0.000000 6 H 2.131288 2.514196 3.120290 1.098241 1.848095 7 C 2.925956 3.077152 2.834479 3.542704 3.948767 8 H 2.675737 2.586167 2.992893 3.177315 3.810441 9 H 3.423541 3.385312 3.124242 4.314746 4.777722 10 C 3.330886 3.858613 3.086708 3.607882 3.628941 11 H 4.054225 4.637408 3.535972 4.424466 4.295405 12 C 3.607691 4.304461 3.629053 3.330424 3.086343 13 H 4.424215 5.239350 4.295664 4.053366 3.535038 14 C 3.542086 4.125471 3.948520 2.925479 2.834690 15 H 3.176752 3.498929 3.810010 2.675942 2.993847 16 H 4.313847 4.951065 4.777413 3.422608 3.124208 6 7 8 9 10 6 H 0.000000 7 C 4.126473 0.000000 8 H 3.500088 1.098007 0.000000 9 H 4.952462 1.097702 1.851632 0.000000 10 C 4.304705 1.335905 2.143251 2.130514 0.000000 11 H 5.239586 2.115172 3.115403 2.465393 1.105180 12 C 3.857916 2.477982 2.792287 3.474090 1.449065 13 H 4.636166 3.404451 3.865136 4.287290 2.156852 14 C 3.076287 3.005908 2.801883 4.101884 2.477982 15 H 2.586304 2.801884 2.210624 3.862160 2.792286 16 H 3.383644 4.101884 3.862158 5.196601 3.474090 11 12 13 14 15 11 H 0.000000 12 C 2.156852 0.000000 13 H 2.367450 1.105180 0.000000 14 C 3.404451 1.335905 2.115172 0.000000 15 H 3.865137 2.143251 3.115403 1.098006 0.000000 16 H 4.287291 2.130514 2.465394 1.097702 1.851630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0914880 2.5769857 1.8187194 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3905049998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000422 0.000002 -0.000082 Rot= 1.000000 0.000001 -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) = 0.792042651686E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-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=8.15D-08 Max=4.93D-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 0.001620011 0.000030035 -0.000014874 2 1 0.000188340 -0.000010177 -0.000054866 3 1 0.000086048 -0.000011511 0.000053993 4 6 0.001619353 -0.000013227 -0.000015054 5 1 0.000085803 0.000012493 0.000054018 6 1 0.000188114 0.000012034 -0.000054846 7 6 -0.000517641 -0.000012403 -0.000278993 8 1 -0.000003890 0.000017173 -0.000114579 9 1 -0.000057648 -0.000002432 -0.000011214 10 6 -0.001174870 0.000021397 0.000317552 11 1 -0.000139458 -0.000011980 0.000102973 12 6 -0.001174569 -0.000033244 0.000317265 13 1 -0.000139569 0.000010573 0.000102797 14 6 -0.000518522 0.000006716 -0.000278576 15 1 -0.000003763 -0.000017257 -0.000114372 16 1 -0.000057739 0.000001810 -0.000011223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620011 RMS 0.000435312 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 = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016394285 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 6.48299 # 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 1.970590 0.673177 -0.363599 2 1 0 2.405838 1.268713 0.450074 3 1 0 1.523312 1.264744 -1.173736 4 6 0 1.977075 -0.653689 -0.363892 5 1 0 1.535607 -1.249240 -1.174297 6 1 0 2.418118 -1.245303 0.449520 7 6 0 -0.692693 1.500004 0.588660 8 1 0 -0.027285 1.106263 1.368325 9 1 0 -0.743073 2.595079 0.531809 10 6 0 -1.389897 0.717489 -0.239623 11 1 0 -2.039519 1.172928 -1.009065 12 6 0 -1.382307 -0.731593 -0.239285 13 1 0 -2.026974 -1.194170 -1.008637 14 6 0 -0.677109 -1.506376 0.589498 15 1 0 -0.016035 -1.105324 1.369124 16 1 0 -0.715999 -2.601944 0.533146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098256 0.000000 3 H 1.098331 1.848142 0.000000 4 C 1.326882 2.131199 2.131229 0.000000 5 H 2.131227 3.120251 2.514014 1.098331 0.000000 6 H 2.131200 2.514046 3.120253 1.098256 1.848141 7 C 2.946781 3.110241 2.841138 3.559974 3.953693 8 H 2.679297 2.605698 2.981869 3.180482 3.802099 9 H 3.443752 3.417831 3.132918 4.330817 4.783510 10 C 3.363065 3.897067 3.107867 3.637591 3.646946 11 H 4.092353 4.679686 3.567815 4.459350 4.321542 12 C 3.637410 4.338949 3.647078 3.362594 3.107480 13 H 4.459101 5.276689 4.321810 4.091481 3.566856 14 C 3.559377 4.150316 3.953474 2.946306 2.841339 15 H 3.179949 3.513712 3.801703 2.679516 2.982834 16 H 4.329935 4.973404 4.783225 3.442821 3.132874 6 7 8 9 10 6 H 0.000000 7 C 4.151292 0.000000 8 H 3.514834 1.098035 0.000000 9 H 4.974780 1.097706 1.851671 0.000000 10 C 4.339176 1.335842 2.143211 2.130453 0.000000 11 H 5.276916 2.115099 3.115368 2.465274 1.105204 12 C 3.896355 2.478121 2.792528 3.474183 1.449102 13 H 4.678427 3.404443 3.865320 4.287164 2.156778 14 C 3.109371 3.006421 2.802628 4.102391 2.478121 15 H 2.605833 2.802629 2.211616 3.862986 2.792527 16 H 3.416161 4.102390 3.862985 5.197094 3.474183 11 12 13 14 15 11 H 0.000000 12 C 2.156777 0.000000 13 H 2.367131 1.105203 0.000000 14 C 3.404443 1.335842 2.115099 0.000000 15 H 3.865320 2.143211 3.115367 1.098033 0.000000 16 H 4.287165 2.130453 2.465275 1.097706 1.851669 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1001830 2.5371625 1.7968436 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1711836349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000431 0.000002 -0.000085 Rot= 1.000000 0.000001 -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) = 0.789702497493E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=2.36D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.14D-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 0.001526074 0.000034759 0.000009238 2 1 0.000181343 -0.000013208 -0.000061843 3 1 0.000077191 -0.000014513 0.000064660 4 6 0.001525638 -0.000018921 0.000009068 5 1 0.000076948 0.000015389 0.000064684 6 1 0.000181117 0.000015008 -0.000061826 7 6 -0.000466578 -0.000020296 -0.000302900 8 1 -0.000003676 0.000017254 -0.000118631 9 1 -0.000051327 -0.000002632 -0.000013794 10 6 -0.001129675 0.000026150 0.000317195 11 1 -0.000132530 -0.000012718 0.000106077 12 6 -0.001129365 -0.000037505 0.000316907 13 1 -0.000132664 0.000011386 0.000105901 14 6 -0.000467533 0.000015113 -0.000302504 15 1 -0.000003539 -0.000017339 -0.000118428 16 1 -0.000051424 0.000002074 -0.000013804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526074 RMS 0.000413821 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 = 0.000000025 at pt 39 Maximum DWI gradient std dev = 0.019548421 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 6.73239 # 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 1.988786 0.673235 -0.363352 2 1 0 2.434078 1.268790 0.444878 3 1 0 1.531368 1.264782 -1.167866 4 6 0 1.995263 -0.653558 -0.363646 5 1 0 1.543649 -1.249185 -1.168429 6 1 0 2.446344 -1.245097 0.444322 7 6 0 -0.698071 1.500209 0.584933 8 1 0 -0.022818 1.106742 1.356272 9 1 0 -0.750360 2.595261 0.529338 10 6 0 -1.403616 0.717436 -0.235918 11 1 0 -2.062158 1.172668 -0.997896 12 6 0 -1.396026 -0.731679 -0.235584 13 1 0 -2.049607 -1.194135 -0.997482 14 6 0 -0.682494 -1.506639 0.585777 15 1 0 -0.011581 -1.105767 1.357087 16 1 0 -0.723294 -2.602205 0.530674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098274 0.000000 3 H 1.098363 1.848200 0.000000 4 C 1.326808 2.131124 2.131196 0.000000 5 H 2.131195 3.120227 2.513997 1.098363 0.000000 6 H 2.131125 2.513917 3.120228 1.098274 1.848199 7 C 2.966872 3.143808 2.845721 3.576669 3.957114 8 H 2.681713 2.625498 2.968457 3.182675 3.791875 9 H 3.463236 3.450697 3.139579 4.346342 4.787969 10 C 3.395082 3.936416 3.127657 3.667194 3.663815 11 H 4.130645 4.723027 3.598723 4.494445 4.346987 12 C 3.667023 4.374311 3.663965 3.394604 3.127250 13 H 4.494198 5.315058 4.347262 4.129763 3.597741 14 C 3.576092 4.175630 3.956921 2.966401 2.845915 15 H 3.182173 3.528724 3.791514 2.681946 2.969433 16 H 4.345476 4.996094 4.787706 3.462309 3.139529 6 7 8 9 10 6 H 0.000000 7 C 4.176580 0.000000 8 H 3.529810 1.098065 0.000000 9 H 4.997449 1.097709 1.851709 0.000000 10 C 4.374523 1.335786 2.143182 2.130396 0.000000 11 H 5.315278 2.115033 3.115343 2.465163 1.105226 12 C 3.935693 2.478247 2.792758 3.474265 1.449134 13 H 4.721756 3.404435 3.865497 4.287044 2.156708 14 C 3.142936 3.006888 2.803319 4.102850 2.478247 15 H 2.625633 2.803319 2.212537 3.863751 2.792757 16 H 3.449029 4.102850 3.863750 5.197537 3.474265 11 12 13 14 15 11 H 0.000000 12 C 2.156708 0.000000 13 H 2.366837 1.105226 0.000000 14 C 3.404435 1.335786 2.115033 0.000000 15 H 3.865498 2.143182 3.115342 1.098063 0.000000 16 H 4.287045 2.130397 2.465163 1.097709 1.851707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097071 2.4988384 1.7755087 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9598362552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000438 0.000002 -0.000089 Rot= 1.000000 0.000001 -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) = 0.787464482663E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.12D-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 0.001439468 0.000040989 0.000030937 2 1 0.000174422 -0.000017102 -0.000071095 3 1 0.000069455 -0.000018389 0.000077269 4 6 0.001439265 -0.000026042 0.000030781 5 1 0.000069199 0.000019168 0.000077294 6 1 0.000174183 0.000018849 -0.000071078 7 6 -0.000421722 -0.000027635 -0.000324258 8 1 -0.000004004 0.000017376 -0.000122347 9 1 -0.000045808 -0.000002844 -0.000016017 10 6 -0.001085530 0.000030808 0.000316578 11 1 -0.000125521 -0.000013450 0.000108941 12 6 -0.001085216 -0.000041686 0.000316291 13 1 -0.000125676 0.000012195 0.000108767 14 6 -0.000422749 0.000022891 -0.000323884 15 1 -0.000003854 -0.000017470 -0.000122151 16 1 -0.000045912 0.000002342 -0.000016028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439468 RMS 0.000394212 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 = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023441040 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 6.98178 # 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 2.006690 0.673295 -0.362830 2 1 0 2.463260 1.268882 0.439088 3 1 0 1.537938 1.264807 -1.160873 4 6 0 2.013161 -0.653432 -0.363126 5 1 0 1.550207 -1.249132 -1.161438 6 1 0 2.475515 -1.244896 0.438530 7 6 0 -0.703101 1.500393 0.580828 8 1 0 -0.017856 1.107189 1.343486 9 1 0 -0.757168 2.595424 0.526453 10 6 0 -1.417401 0.717381 -0.232101 11 1 0 -2.085116 1.172419 -0.986202 12 6 0 -1.409812 -0.731763 -0.231771 13 1 0 -2.072560 -1.194114 -0.985804 14 6 0 -0.687532 -1.506879 0.581676 15 1 0 -0.006631 -1.106173 1.344317 16 1 0 -0.730111 -2.602441 0.527789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098295 0.000000 3 H 1.098402 1.848273 0.000000 4 C 1.326743 2.131062 2.131169 0.000000 5 H 2.131168 3.120215 2.513969 1.098402 0.000000 6 H 2.131063 2.513808 3.120216 1.098295 1.848272 7 C 2.986227 3.177975 2.848030 3.592783 3.958885 8 H 2.683014 2.645754 2.952482 3.183919 3.779644 9 H 3.481999 3.484035 3.144061 4.361323 4.790988 10 C 3.426870 3.976705 3.145842 3.696627 3.679339 11 H 4.169005 4.767440 3.628439 4.529662 4.371521 12 C 3.696465 4.410591 3.679504 3.426388 3.145420 13 H 4.529415 5.354468 4.371801 4.168115 3.627440 14 C 3.592226 4.201508 3.958717 2.985760 2.848219 15 H 3.183445 3.544106 3.779314 2.683262 2.953470 16 H 4.360474 5.019226 4.790745 3.481079 3.144008 6 7 8 9 10 6 H 0.000000 7 C 4.202435 0.000000 8 H 3.545158 1.098097 0.000000 9 H 5.020560 1.097713 1.851747 0.000000 10 C 4.410790 1.335735 2.143164 2.130343 0.000000 11 H 5.354683 2.114975 3.115328 2.465060 1.105247 12 C 3.975974 2.478361 2.792976 3.474337 1.449163 13 H 4.766161 3.404427 3.865669 4.286931 2.156644 14 C 3.177104 3.007313 2.803957 4.103266 2.478361 15 H 2.645891 2.803957 2.213391 3.864457 2.792976 16 H 3.482375 4.103266 3.864457 5.197936 3.474337 11 12 13 14 15 11 H 0.000000 12 C 2.156643 0.000000 13 H 2.366566 1.105247 0.000000 14 C 3.404427 1.335735 2.114975 0.000000 15 H 3.865670 2.143164 3.115327 1.098096 0.000000 16 H 4.286931 2.130344 2.465060 1.097713 1.851745 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1200658 2.4619994 1.7547276 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7567079510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000442 0.000002 -0.000091 Rot= 1.000000 0.000001 -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) = 0.785318329546E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=2.80D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-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 0.001359078 0.000049151 0.000050784 2 1 0.000167145 -0.000022102 -0.000083067 3 1 0.000063111 -0.000023384 0.000092344 4 6 0.001359107 -0.000035028 0.000050649 5 1 0.000062829 0.000024078 0.000092372 6 1 0.000166879 0.000023795 -0.000083050 7 6 -0.000381965 -0.000034513 -0.000343670 8 1 -0.000004766 0.000017515 -0.000125729 9 1 -0.000040927 -0.000003059 -0.000017984 10 6 -0.001042486 0.000035360 0.000315756 11 1 -0.000118476 -0.000014167 0.000111572 12 6 -0.001042175 -0.000045774 0.000315477 13 1 -0.000118654 0.000012991 0.000111404 14 6 -0.000383056 0.000030155 -0.000343321 15 1 -0.000004606 -0.000017624 -0.000125544 16 1 -0.000041038 0.000002606 -0.000017995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359107 RMS 0.000376264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 37 Maximum DWI gradient std dev = 0.028341217 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 7.23117 # 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 2.024275 0.673358 -0.362036 2 1 0 2.493486 1.268991 0.432552 3 1 0 1.542848 1.264817 -1.152602 4 6 0 2.030742 -0.653312 -0.362332 5 1 0 1.555108 -1.249083 -1.153167 6 1 0 2.505733 -1.244699 0.431993 7 6 0 -0.707792 1.500559 0.576352 8 1 0 -0.012441 1.107605 1.329987 9 1 0 -0.763515 2.595569 0.523169 10 6 0 -1.431211 0.717323 -0.228181 11 1 0 -2.108310 1.172180 -0.974008 12 6 0 -1.423623 -0.731845 -0.227853 13 1 0 -2.095751 -1.194105 -0.973624 14 6 0 -0.692232 -1.507098 0.577205 15 1 0 -0.001227 -1.106544 1.330835 16 1 0 -0.736469 -2.602655 0.524504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098320 0.000000 3 H 1.098449 1.848362 0.000000 4 C 1.326685 2.131014 2.131147 0.000000 5 H 2.131146 3.120217 2.513930 1.098449 0.000000 6 H 2.131015 2.513719 3.120218 1.098320 1.848361 7 C 3.004834 3.212862 2.847847 3.608304 3.958849 8 H 2.683230 2.666665 2.933750 3.184237 3.765268 9 H 3.500037 3.517965 3.146175 4.375752 4.792438 10 C 3.458357 4.017978 3.162172 3.725823 3.693299 11 H 4.207326 4.812931 3.656696 4.564900 4.394911 12 C 3.725667 4.447833 3.693476 3.457873 3.161737 13 H 4.564654 5.394929 4.395194 4.206432 3.655685 14 C 3.607765 4.228048 3.958702 3.004374 2.848034 15 H 3.183790 3.560010 3.764967 2.683492 2.934751 16 H 4.374920 5.042887 4.792214 3.499124 3.146119 6 7 8 9 10 6 H 0.000000 7 C 4.228951 0.000000 8 H 3.561029 1.098131 0.000000 9 H 5.044200 1.097716 1.851785 0.000000 10 C 4.448021 1.335690 2.143156 2.130294 0.000000 11 H 5.395140 2.114923 3.115322 2.464964 1.105267 12 C 4.017245 2.478465 2.793184 3.474401 1.449188 13 H 4.811650 3.404419 3.865834 4.286825 2.156584 14 C 3.211996 3.007698 2.804544 4.103642 2.478464 15 H 2.666806 2.804544 2.214177 3.865106 2.793184 16 H 3.516316 4.103642 3.865107 5.198295 3.474401 11 12 13 14 15 11 H 0.000000 12 C 2.156584 0.000000 13 H 2.366318 1.105267 0.000000 14 C 3.404419 1.335690 2.114923 0.000000 15 H 3.865835 2.143156 3.115321 1.098130 0.000000 16 H 4.286825 2.130294 2.464964 1.097716 1.851782 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1312690 2.4266404 1.7345167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5621210784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000445 0.000002 -0.000093 Rot= 1.000000 0.000001 -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) = 0.783254540549E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=1.76D-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=5.84D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-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 0.001284161 0.000059744 0.000069126 2 1 0.000158995 -0.000028495 -0.000098278 3 1 0.000058589 -0.000029784 0.000110443 4 6 0.001284433 -0.000046387 0.000069018 5 1 0.000058264 0.000030409 0.000110475 6 1 0.000158684 0.000030128 -0.000098260 7 6 -0.000346600 -0.000040941 -0.000361467 8 1 -0.000005873 0.000017637 -0.000128714 9 1 -0.000036573 -0.000003267 -0.000019760 10 6 -0.001000572 0.000039760 0.000314719 11 1 -0.000111448 -0.000014852 0.000113934 12 6 -0.001000270 -0.000049727 0.000314454 13 1 -0.000111647 0.000013755 0.000113775 14 6 -0.000347748 0.000036926 -0.000361149 15 1 -0.000005703 -0.000017766 -0.000128545 16 1 -0.000036691 0.000002859 -0.000019771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284433 RMS 0.000359860 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034578714 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 7.48056 # 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 2.041508 0.673422 -0.360971 2 1 0 2.524853 1.269117 0.425095 3 1 0 1.545925 1.264810 -1.142875 4 6 0 2.047972 -0.653197 -0.361267 5 1 0 1.558180 -1.249036 -1.143440 6 1 0 2.537096 -1.244506 0.424535 7 6 0 -0.712155 1.500708 0.571519 8 1 0 -0.006625 1.107989 1.315811 9 1 0 -0.769415 2.595697 0.519497 10 6 0 -1.444999 0.717265 -0.224167 11 1 0 -2.131648 1.171951 -0.961344 12 6 0 -1.437412 -0.731926 -0.223843 13 1 0 -2.119087 -1.194106 -0.960974 14 6 0 -0.696603 -1.507296 0.572375 15 1 0 0.004579 -1.106880 1.316673 16 1 0 -0.742382 -2.602848 0.520831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098351 0.000000 3 H 1.098506 1.848472 0.000000 4 C 1.326635 2.130979 2.131130 0.000000 5 H 2.131129 3.120233 2.513876 1.098506 0.000000 6 H 2.130980 2.513652 3.120234 1.098351 1.848471 7 C 3.022680 3.248584 2.844946 3.623216 3.956842 8 H 2.682404 2.688441 2.912068 3.183667 3.748612 9 H 3.517336 3.552595 3.145718 4.389616 4.792185 10 C 3.489465 4.060272 3.176390 3.754705 3.705467 11 H 4.245492 4.859491 3.683221 4.600052 4.416918 12 C 3.754556 4.486071 3.705654 3.488980 3.175946 13 H 4.599806 5.436436 4.417202 4.244598 3.682201 14 C 3.622695 4.255343 3.956714 3.022229 2.845130 15 H 3.183245 3.576599 3.748338 2.682679 2.913081 16 H 4.388800 5.067159 4.791977 3.516434 3.145662 6 7 8 9 10 6 H 0.000000 7 C 4.256223 0.000000 8 H 3.577586 1.098168 0.000000 9 H 5.068451 1.097719 1.851821 0.000000 10 C 4.486250 1.335649 2.143156 2.130248 0.000000 11 H 5.436644 2.114878 3.115325 2.464877 1.105285 12 C 4.059538 2.478558 2.793380 3.474457 1.449211 13 H 4.858212 3.404411 3.865991 4.286726 2.156530 14 C 3.247727 3.008044 2.805081 4.103980 2.478558 15 H 2.688587 2.805081 2.214897 3.865700 2.793380 16 H 3.550964 4.103980 3.865701 5.198616 3.474456 11 12 13 14 15 11 H 0.000000 12 C 2.156529 0.000000 13 H 2.366091 1.105285 0.000000 14 C 3.404411 1.335649 2.114878 0.000000 15 H 3.865992 2.143156 3.115324 1.098166 0.000000 16 H 4.286725 2.130248 2.464877 1.097719 1.851819 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1433250 2.3927609 1.7148944 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3764383099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000445 0.000002 -0.000094 Rot= 1.000000 0.000001 -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) = 0.781264003060E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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=1.76D-03 Max=1.89D-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=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.09D-08 Max=4.88D-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 0.001214316 0.000073314 0.000086095 2 1 0.000149338 -0.000036596 -0.000117262 3 1 0.000056483 -0.000037903 0.000132101 4 6 0.001214832 -0.000060669 0.000086029 5 1 0.000056096 0.000038479 0.000132139 6 1 0.000148963 0.000038158 -0.000117241 7 6 -0.000315264 -0.000046866 -0.000377696 8 1 -0.000007243 0.000017700 -0.000131160 9 1 -0.000032676 -0.000003457 -0.000021389 10 6 -0.000959801 0.000043918 0.000313374 11 1 -0.000104498 -0.000015475 0.000115928 12 6 -0.000959512 -0.000053452 0.000313129 13 1 -0.000104715 0.000014458 0.000115786 14 6 -0.000316455 0.000043155 -0.000377418 15 1 -0.000007063 -0.000017853 -0.000131015 16 1 -0.000032801 0.000003089 -0.000021399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214832 RMS 0.000344969 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 = 0.000000074 at pt 39 Maximum DWI gradient std dev = 0.042512097 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 7.72994 # 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 2.058357 0.673488 -0.359640 2 1 0 2.557440 1.269261 0.416519 3 1 0 1.547018 1.264784 -1.131502 4 6 0 2.064819 -0.653087 -0.359937 5 1 0 1.559270 -1.248992 -1.132067 6 1 0 2.569682 -1.244317 0.415959 7 6 0 -0.716203 1.500839 0.566345 8 1 0 -0.000477 1.108340 1.301012 9 1 0 -0.774882 2.595810 0.515452 10 6 0 -1.458714 0.717207 -0.220076 11 1 0 -2.155024 1.171734 -0.948258 12 6 0 -1.451130 -0.732005 -0.219754 13 1 0 -2.142465 -1.194118 -0.947902 14 6 0 -0.700660 -1.507475 0.567204 15 1 0 0.010718 -1.107182 1.301887 16 1 0 -0.747863 -2.603021 0.516785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098386 0.000000 3 H 1.098576 1.848605 0.000000 4 C 1.326591 2.130958 2.131117 0.000000 5 H 2.131117 3.120266 2.513805 1.098575 0.000000 6 H 2.130958 2.513608 3.120266 1.098387 1.848604 7 C 3.039760 3.285242 2.839116 3.637510 3.952714 8 H 2.680608 2.711303 2.887273 3.182268 3.729571 9 H 3.533886 3.588020 3.142501 4.402901 4.790102 10 C 3.520110 4.103597 3.188255 3.783194 3.715628 11 H 4.283374 4.907081 3.707742 4.634994 4.437305 12 C 3.783051 4.525323 3.715823 3.519628 3.187804 13 H 4.634750 5.478959 4.437589 4.282483 3.706720 14 C 3.637006 4.283478 3.952604 3.039317 2.839299 15 H 3.181868 3.594044 3.729320 2.680895 2.888297 16 H 4.402102 5.092116 4.789911 3.532996 3.142446 6 7 8 9 10 6 H 0.000000 7 C 4.284336 0.000000 8 H 3.595001 1.098205 0.000000 9 H 5.093386 1.097722 1.851857 0.000000 10 C 4.525493 1.335613 2.143164 2.130206 0.000000 11 H 5.479164 2.114838 3.115335 2.464799 1.105302 12 C 4.102868 2.478642 2.793564 3.474506 1.449232 13 H 4.905809 3.404404 3.866141 4.286635 2.156481 14 C 3.284397 3.008354 2.805569 4.104282 2.478641 15 H 2.711452 2.805568 2.215551 3.866238 2.793563 16 H 3.586411 4.104282 3.866239 5.198901 3.474506 11 12 13 14 15 11 H 0.000000 12 C 2.156480 0.000000 13 H 2.365885 1.105301 0.000000 14 C 3.404403 1.335613 2.114838 0.000000 15 H 3.866141 2.143163 3.115334 1.098204 0.000000 16 H 4.286634 2.130206 2.464799 1.097722 1.851854 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1562317 2.3603579 1.6958793 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2000024390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000444 0.000002 -0.000094 Rot= 1.000000 0.000001 -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) = 0.779337844806E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=1.76D-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=2.79D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.07D-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 0.001149413 0.000090378 0.000101626 2 1 0.000137431 -0.000046711 -0.000140459 3 1 0.000057556 -0.000048032 0.000157703 4 6 0.001150192 -0.000078396 0.000101609 5 1 0.000057082 0.000048591 0.000157754 6 1 0.000136968 0.000048181 -0.000140431 7 6 -0.000287901 -0.000052147 -0.000392085 8 1 -0.000008784 0.000017646 -0.000132830 9 1 -0.000029206 -0.000003615 -0.000022885 10 6 -0.000920160 0.000047683 0.000311512 11 1 -0.000097705 -0.000015991 0.000117388 12 6 -0.000919893 -0.000056803 0.000311300 13 1 -0.000097939 0.000015055 0.000117269 14 6 -0.000289117 0.000048705 -0.000391861 15 1 -0.000008600 -0.000017825 -0.000132717 16 1 -0.000029338 0.000003283 -0.000022893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150192 RMS 0.000331626 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 = 0.000000095 at pt 41 Maximum DWI gradient std dev = 0.052456157 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 7.97932 # 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 2.074795 0.673554 -0.358058 2 1 0 2.591293 1.269424 0.406609 3 1 0 1.546025 1.264735 -1.118294 4 6 0 2.081257 -0.652982 -0.358353 5 1 0 1.558275 -1.248948 -1.118855 6 1 0 2.603535 -1.244132 0.406051 7 6 0 -0.719959 1.500955 0.560862 8 1 0 0.005907 1.108659 1.285681 9 1 0 -0.779933 2.595907 0.511054 10 6 0 -1.472304 0.717149 -0.215924 11 1 0 -2.178316 1.171527 -0.934821 12 6 0 -1.464724 -0.732083 -0.215606 13 1 0 -2.165762 -1.194139 -0.934475 14 6 0 -0.704425 -1.507634 0.561724 15 1 0 0.017095 -1.107449 1.286566 16 1 0 -0.752929 -2.603176 0.512386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098429 0.000000 3 H 1.098659 1.848766 0.000000 4 C 1.326552 2.130950 2.131108 0.000000 5 H 2.131108 3.120315 2.513713 1.098658 0.000000 6 H 2.130950 2.513586 3.120316 1.098429 1.848765 7 C 3.056084 3.322918 2.830202 3.651193 3.946361 8 H 2.677964 2.735477 2.859269 3.180143 3.708093 9 H 3.549685 3.624311 3.136379 4.415604 4.786098 10 C 3.550213 4.147936 3.197567 3.811213 3.723604 11 H 4.320831 4.955621 3.730022 4.669595 4.455859 12 C 3.811076 4.565572 3.723807 3.549734 3.197113 13 H 4.669353 5.522429 4.456144 4.319947 3.729002 14 C 3.650705 4.312525 3.946266 3.055650 2.830384 15 H 3.179762 3.612526 3.707861 2.678258 2.860299 16 H 4.414822 5.117816 4.785921 3.548810 3.136327 6 7 8 9 10 6 H 0.000000 7 C 4.313360 0.000000 8 H 3.613454 1.098244 0.000000 9 H 5.119061 1.097724 1.851891 0.000000 10 C 4.565735 1.335580 2.143177 2.130167 0.000000 11 H 5.522630 2.114804 3.115351 2.464729 1.105316 12 C 4.147213 2.478717 2.793734 3.474549 1.449252 13 H 4.954362 3.404396 3.866280 4.286552 2.156437 14 C 3.322088 3.008629 2.806007 4.104549 2.478716 15 H 2.735628 2.806005 2.216136 3.866720 2.793733 16 H 3.622728 4.104549 3.866721 5.199153 3.474549 11 12 13 14 15 11 H 0.000000 12 C 2.156436 0.000000 13 H 2.365700 1.105316 0.000000 14 C 3.404395 1.335580 2.114804 0.000000 15 H 3.866280 2.143177 3.115350 1.098242 0.000000 16 H 4.286551 2.130167 2.464729 1.097724 1.851888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1699668 2.3294146 1.6774847 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0330388374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000440 0.000002 -0.000093 Rot= 1.000000 0.000001 -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) = 0.777467530162E-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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-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=2.79D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 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 0.001089606 0.000111291 0.000115418 2 1 0.000122465 -0.000059055 -0.000168022 3 1 0.000062673 -0.000060364 0.000187291 4 6 0.001090654 -0.000099921 0.000115460 5 1 0.000062088 0.000060946 0.000187361 6 1 0.000121889 0.000060403 -0.000167982 7 6 -0.000264750 -0.000056569 -0.000403989 8 1 -0.000010404 0.000017400 -0.000133385 9 1 -0.000026159 -0.000003725 -0.000024240 10 6 -0.000881615 0.000050838 0.000308802 11 1 -0.000091169 -0.000016339 0.000118066 12 6 -0.000881379 -0.000059564 0.000308635 13 1 -0.000091413 0.000015482 0.000117981 14 6 -0.000265968 0.000053361 -0.000403835 15 1 -0.000010221 -0.000017609 -0.000133314 16 1 -0.000026295 0.000003425 -0.000024246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090654 RMS 0.000319913 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 = 0.000000125 at pt 43 Maximum DWI gradient std dev = 0.064581691 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 8.22870 # 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 2.090809 0.673621 -0.356247 2 1 0 2.626407 1.269607 0.395144 3 1 0 1.542922 1.264662 -1.103080 4 6 0 2.097273 -0.652882 -0.356540 5 1 0 1.555172 -1.248903 -1.103636 6 1 0 2.638651 -1.243953 0.394591 7 6 0 -0.723460 1.501054 0.555115 8 1 0 0.012396 1.108942 1.269950 9 1 0 -0.784597 2.595991 0.506336 10 6 0 -1.485715 0.717091 -0.211737 11 1 0 -2.201384 1.171333 -0.921127 12 6 0 -1.478139 -0.732160 -0.211421 13 1 0 -2.188840 -1.194169 -0.920789 14 6 0 -0.707935 -1.507775 0.555978 15 1 0 0.023582 -1.107682 1.270841 16 1 0 -0.757610 -2.603313 0.507666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098477 0.000000 3 H 1.098758 1.848955 0.000000 4 C 1.326518 2.130956 2.131103 0.000000 5 H 2.131102 3.120381 2.513595 1.098757 0.000000 6 H 2.130956 2.513590 3.120382 1.098477 1.848955 7 C 3.071699 3.361661 2.818152 3.664298 3.937750 8 H 2.674663 2.761186 2.828078 3.177452 3.684223 9 H 3.564760 3.661502 3.127299 4.427741 4.780139 10 C 3.579706 4.193223 3.204211 3.838697 3.729291 11 H 4.357721 5.004977 3.749887 4.703718 4.472423 12 C 3.838566 4.606765 3.729499 3.579233 3.203755 13 H 4.703482 5.566729 4.472709 4.356848 3.748873 14 C 3.663825 4.342529 3.937669 3.071274 2.818331 15 H 3.177087 3.632223 3.684007 2.674958 2.829107 16 H 4.426978 5.144292 4.779976 3.563900 3.127248 6 7 8 9 10 6 H 0.000000 7 C 4.343341 0.000000 8 H 3.633123 1.098282 0.000000 9 H 5.145510 1.097727 1.851922 0.000000 10 C 4.606921 1.335550 2.143194 2.130131 0.000000 11 H 5.566925 2.114773 3.115370 2.464667 1.105329 12 C 4.192510 2.478782 2.793888 3.474588 1.449271 13 H 5.003735 3.404388 3.866406 4.286478 2.156398 14 C 3.360846 3.008869 2.806393 4.104782 2.478781 15 H 2.761334 2.806392 2.216652 3.867145 2.793888 16 H 3.659950 4.104783 3.867147 5.199373 3.474587 11 12 13 14 15 11 H 0.000000 12 C 2.156398 0.000000 13 H 2.365535 1.105329 0.000000 14 C 3.404387 1.335550 2.114773 0.000000 15 H 3.866407 2.143194 3.115370 1.098281 0.000000 16 H 4.286476 2.130131 2.464667 1.097727 1.851920 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1844767 2.2998844 1.6597122 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8755169230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000435 0.000002 -0.000092 Rot= 1.000000 0.000002 -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) = 0.775645265454E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.07D-08 Max=4.84D-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 0.001035302 0.000136035 0.000126924 2 1 0.000103672 -0.000073642 -0.000199564 3 1 0.000072686 -0.000074865 0.000220283 4 6 0.001036620 -0.000125223 0.000127039 5 1 0.000071967 0.000075520 0.000220379 6 1 0.000102959 0.000074828 -0.000199504 7 6 -0.000246320 -0.000059852 -0.000412357 8 1 -0.000012010 0.000016880 -0.000132405 9 1 -0.000023566 -0.000003767 -0.000025408 10 6 -0.000844104 0.000053111 0.000304780 11 1 -0.000085001 -0.000016447 0.000117650 12 6 -0.000843902 -0.000061463 0.000304666 13 1 -0.000085248 0.000015669 0.000117608 14 6 -0.000247516 0.000056842 -0.000412289 15 1 -0.000011834 -0.000017120 -0.000132389 16 1 -0.000023704 0.000003495 -0.000025413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036620 RMS 0.000309924 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 = 0.000000169 at pt 15 Maximum DWI gradient std dev = 0.079391330 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 8.47807 # 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 2.106414 0.673687 -0.354246 2 1 0 2.662711 1.269810 0.381919 3 1 0 1.537814 1.264561 -1.085739 4 6 0 2.112878 -0.652785 -0.354535 5 1 0 1.550063 -1.248854 -1.086286 6 1 0 2.674958 -1.243779 0.381373 7 6 0 -0.726765 1.501136 0.549170 8 1 0 0.018823 1.109189 1.253998 9 1 0 -0.788919 2.596060 0.501343 10 6 0 -1.498897 0.717034 -0.207543 11 1 0 -2.224078 1.171151 -0.907304 12 6 0 -1.491327 -0.732235 -0.207228 13 1 0 -2.211546 -1.194208 -0.906969 14 6 0 -0.711249 -1.507898 0.550034 15 1 0 0.030010 -1.107878 1.254890 16 1 0 -0.761951 -2.603432 0.502672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098530 0.000000 3 H 1.098872 1.849173 0.000000 4 C 1.326488 2.130975 2.131097 0.000000 5 H 2.131097 3.120462 2.513445 1.098871 0.000000 6 H 2.130975 2.513619 3.120462 1.098531 1.849172 7 C 3.086703 3.401475 2.803073 3.676905 3.926972 8 H 2.670983 2.788632 2.793894 3.174429 3.658141 9 H 3.579176 3.699588 3.115350 4.439363 4.772292 10 C 3.608555 4.239341 3.208213 3.865609 3.732702 11 H 4.393916 5.054952 3.767280 4.737244 4.486936 12 C 3.865485 4.648797 3.732918 3.608089 3.207755 13 H 4.737015 5.611685 4.487227 4.393059 3.766278 14 C 3.676447 4.373504 3.926903 3.086285 2.803245 15 H 3.174074 3.653300 3.657935 2.671273 2.794914 16 H 4.438619 5.171547 4.772142 3.578333 3.115297 6 7 8 9 10 6 H 0.000000 7 C 4.374293 0.000000 8 H 3.654174 1.098320 0.000000 9 H 5.172736 1.097729 1.851951 0.000000 10 C 4.648944 1.335522 2.143213 2.130100 0.000000 11 H 5.611874 2.114746 3.115392 2.464615 1.105339 12 C 4.238639 2.478838 2.794025 3.474621 1.449289 13 H 5.053732 3.404379 3.866518 4.286413 2.156365 14 C 3.400677 3.009074 2.806727 4.104982 2.478838 15 H 2.788773 2.806725 2.217096 3.867510 2.794025 16 H 3.698069 4.104982 3.867513 5.199562 3.474621 11 12 13 14 15 11 H 0.000000 12 C 2.156364 0.000000 13 H 2.365392 1.105339 0.000000 14 C 3.404378 1.335522 2.114746 0.000000 15 H 3.866519 2.143213 3.115391 1.098318 0.000000 16 H 4.286411 2.130100 2.464615 1.097729 1.851949 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1996660 2.2716717 1.6425420 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7269744301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000428 0.000002 -0.000091 Rot= 1.000000 0.000002 -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) = 0.773864754332E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=1.76D-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=2.78D-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=5.85D-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 0.000987134 0.000163947 0.000135346 2 1 0.000080556 -0.000090128 -0.000233824 3 1 0.000088183 -0.000091106 0.000255151 4 6 0.000988716 -0.000153634 0.000135543 5 1 0.000087313 0.000091897 0.000255285 6 1 0.000079687 0.000091102 -0.000233734 7 6 -0.000233353 -0.000061705 -0.000415727 8 1 -0.000013534 0.000016013 -0.000129444 9 1 -0.000021487 -0.000003727 -0.000026307 10 6 -0.000807514 0.000054214 0.000298864 11 1 -0.000079306 -0.000016244 0.000115795 12 6 -0.000807357 -0.000062211 0.000298816 13 1 -0.000079546 0.000015539 0.000115801 14 6 -0.000234496 0.000058848 -0.000415767 15 1 -0.000013374 -0.000016283 -0.000129487 16 1 -0.000021623 0.000003479 -0.000026311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988716 RMS 0.000301682 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 = 0.000000213 at pt 45 Maximum DWI gradient std dev = 0.097458661 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 8.72745 # 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 2.121660 0.673753 -0.352112 2 1 0 2.700058 1.270033 0.366774 3 1 0 1.530964 1.264433 -1.066238 4 6 0 2.128124 -0.652692 -0.352395 5 1 0 1.543212 -1.248797 -1.066772 6 1 0 2.712307 -1.243612 0.366239 7 6 0 -0.729961 1.501202 0.543116 8 1 0 0.024977 1.109396 1.238055 9 1 0 -0.792973 2.596115 0.496140 10 6 0 -1.511815 0.716979 -0.203374 11 1 0 -2.246246 1.170983 -0.893505 12 6 0 -1.504252 -0.732308 -0.203059 13 1 0 -2.233732 -1.194253 -0.893170 14 6 0 -0.714452 -1.508003 0.543978 15 1 0 0.036170 -1.108038 1.238943 16 1 0 -0.766024 -2.603535 0.497468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098586 0.000000 3 H 1.098999 1.849415 0.000000 4 C 1.326461 2.131005 2.131089 0.000000 5 H 2.131089 3.120553 2.513260 1.098999 0.000000 6 H 2.131005 2.513674 3.120553 1.098586 1.849413 7 C 3.101265 3.442320 2.785294 3.689153 3.914275 8 H 2.667301 2.817977 2.757136 3.171390 3.630198 9 H 3.593062 3.738516 3.100820 4.450570 4.762752 10 C 3.636775 4.286118 3.209789 3.891961 3.734022 11 H 4.429328 5.105295 3.782312 4.770084 4.499483 12 C 3.891845 4.691514 3.734245 3.636316 3.209329 13 H 4.769867 5.657071 4.499781 4.428489 3.781325 14 C 3.688708 4.405424 3.914217 3.100852 2.785453 15 H 3.171042 3.675895 3.629998 2.667578 2.758135 16 H 4.449845 5.199551 4.762616 3.592235 3.100763 6 7 8 9 10 6 H 0.000000 7 C 4.406189 0.000000 8 H 3.676745 1.098355 0.000000 9 H 5.200709 1.097730 1.851976 0.000000 10 C 4.691650 1.335496 2.143231 2.130072 0.000000 11 H 5.657249 2.114721 3.115412 2.464573 1.105346 12 C 4.285429 2.478886 2.794141 3.474651 1.449307 13 H 5.104102 3.404369 3.866612 4.286358 2.156338 14 C 3.441536 3.009246 2.807005 4.105148 2.478885 15 H 2.818103 2.807003 2.217463 3.867814 2.794141 16 H 3.737031 4.105149 3.867817 5.199720 3.474651 11 12 13 14 15 11 H 0.000000 12 C 2.156337 0.000000 13 H 2.365269 1.105345 0.000000 14 C 3.404367 1.335496 2.114722 0.000000 15 H 3.866612 2.143231 3.115412 1.098353 0.000000 16 H 4.286356 2.130072 2.464573 1.097730 1.851974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2153886 2.2446123 1.6259226 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5863301812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000421 0.000002 -0.000089 Rot= 1.000000 0.000002 -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) = 0.772122247592E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=1.91D-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=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-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 0.000945888 0.000193475 0.000139684 2 1 0.000053188 -0.000107657 -0.000268446 3 1 0.000109148 -0.000108134 0.000289224 4 6 0.000947701 -0.000183604 0.000139968 5 1 0.000108121 0.000109126 0.000289406 6 1 0.000052153 0.000108376 -0.000268315 7 6 -0.000226710 -0.000061886 -0.000412337 8 1 -0.000014957 0.000014753 -0.000124112 9 1 -0.000019999 -0.000003596 -0.000026814 10 6 -0.000771700 0.000053889 0.000290422 11 1 -0.000074143 -0.000015672 0.000112174 12 6 -0.000771597 -0.000061547 0.000290452 13 1 -0.000074374 0.000015035 0.000112235 14 6 -0.000227770 0.000059126 -0.000412505 15 1 -0.000014816 -0.000015051 -0.000124221 16 1 -0.000020133 0.000003366 -0.000026817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947701 RMS 0.000295041 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 = 0.000000273 at pt 47 Maximum DWI gradient std dev = 0.118671807 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 8.97684 # 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 2.136647 0.673819 -0.349920 2 1 0 2.738215 1.270272 0.349627 3 1 0 1.522822 1.264279 -1.044667 4 6 0 2.143111 -0.652601 -0.350195 5 1 0 1.535067 -1.248729 -1.045183 6 1 0 2.750465 -1.243451 0.349108 7 6 0 -0.733162 1.501251 0.537060 8 1 0 0.030615 1.109559 1.222389 9 1 0 -0.796862 2.596156 0.490814 10 6 0 -1.524454 0.716926 -0.199265 11 1 0 -2.267754 1.170829 -0.879907 12 6 0 -1.516898 -0.732381 -0.198949 13 1 0 -2.255263 -1.194306 -0.879566 14 6 0 -0.717659 -1.508091 0.537918 15 1 0 0.041819 -1.108161 1.223264 16 1 0 -0.769932 -2.603622 0.492140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098639 0.000000 3 H 1.099135 1.849668 0.000000 4 C 1.326436 2.131042 2.131074 0.000000 5 H 2.131075 3.120645 2.513038 1.099134 0.000000 6 H 2.131042 2.513753 3.120645 1.098639 1.849667 7 C 3.115635 3.484099 2.765408 3.701249 3.900095 8 H 2.664094 2.849323 2.718485 3.168732 3.600941 9 H 3.606617 3.778184 3.084239 4.461520 4.751875 10 C 3.664453 4.333339 3.209391 3.917833 3.733637 11 H 4.463928 5.155713 3.795306 4.802210 4.510324 12 C 3.917727 4.734717 3.733871 3.664002 3.208928 13 H 4.802009 5.702621 4.510635 4.463113 3.794337 14 C 3.700818 4.438223 3.900048 3.115224 2.765548 15 H 3.168385 3.700100 3.600743 2.664345 2.719448 16 H 4.460817 5.228237 4.751753 3.605806 3.084172 6 7 8 9 10 6 H 0.000000 7 C 4.438961 0.000000 8 H 3.700927 1.098387 0.000000 9 H 5.229359 1.097731 1.851996 0.000000 10 C 4.734842 1.335471 2.143245 2.130048 0.000000 11 H 5.702785 2.114698 3.115430 2.464540 1.105349 12 C 4.332661 2.478923 2.794233 3.474677 1.449326 13 H 5.154549 3.404357 3.866684 4.286313 2.156316 14 C 3.483328 3.009382 2.807224 4.105282 2.478922 15 H 2.849424 2.807223 2.217748 3.868053 2.794233 16 H 3.776734 4.105283 3.868055 5.199848 3.474677 11 12 13 14 15 11 H 0.000000 12 C 2.156315 0.000000 13 H 2.365168 1.105349 0.000000 14 C 3.404355 1.335471 2.114698 0.000000 15 H 3.866685 2.143245 3.115430 1.098385 0.000000 16 H 4.286311 2.130048 2.464540 1.097732 1.851995 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2314443 2.2184602 1.6097632 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4517351211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000414 0.000002 -0.000087 Rot= 1.000000 0.000002 -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) = 0.770417623297E-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=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-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 0.000912282 0.000222096 0.000138857 2 1 0.000022539 -0.000124837 -0.000299956 3 1 0.000134565 -0.000124413 0.000318766 4 6 0.000914294 -0.000212581 0.000139232 5 1 0.000133395 0.000125667 0.000319002 6 1 0.000021347 0.000125243 -0.000299775 7 6 -0.000227126 -0.000060278 -0.000400394 8 1 -0.000016314 0.000013109 -0.000116205 9 1 -0.000019182 -0.000003381 -0.000026777 10 6 -0.000736493 0.000051976 0.000278874 11 1 -0.000069524 -0.000014709 0.000106561 12 6 -0.000736457 -0.000059313 0.000278992 13 1 -0.000069735 0.000014134 0.000106688 14 6 -0.000228079 0.000057558 -0.000400703 15 1 -0.000016200 -0.000013432 -0.000116386 16 1 -0.000019312 0.000003161 -0.000026775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914294 RMS 0.000289577 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 = 0.000000356 at pt 15 Maximum DWI gradient std dev = 0.138199912 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 9.22623 # 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 2.151528 0.673885 -0.347761 2 1 0 2.776878 1.270524 0.330520 3 1 0 1.514020 1.264105 -1.021272 4 6 0 2.157991 -0.652511 -0.348025 5 1 0 1.526259 -1.248649 -1.021766 6 1 0 2.789127 -1.243297 0.330020 7 6 0 -0.736513 1.501280 0.531128 8 1 0 0.035476 1.109675 1.207288 9 1 0 -0.800722 2.596181 0.485471 10 6 0 -1.536825 0.716874 -0.195249 11 1 0 -2.288494 1.170690 -0.866698 12 6 0 -1.529279 -0.732451 -0.194931 13 1 0 -2.276032 -1.194366 -0.866343 14 6 0 -0.721015 -1.508162 0.531980 15 1 0 0.046697 -1.108244 1.208143 16 1 0 -0.773813 -2.603693 0.486796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098683 0.000000 3 H 1.099270 1.849917 0.000000 4 C 1.326411 2.131081 2.131051 0.000000 5 H 2.131051 3.120729 2.512783 1.099269 0.000000 6 H 2.131080 2.513850 3.120729 1.098683 1.849916 7 C 3.130145 3.526671 2.744284 3.713473 3.885064 8 H 2.661910 2.882686 2.678884 3.166917 3.571107 9 H 3.620121 3.818455 3.066387 4.472438 4.740181 10 C 3.691755 4.380753 3.207714 3.943377 3.732143 11 H 4.497767 5.205890 3.806801 4.833665 4.519910 12 C 3.943283 4.778179 3.732391 3.691312 3.207246 13 H 4.833485 5.748048 4.520240 4.496979 3.805853 14 C 3.713055 4.471793 3.885027 3.129732 2.744397 15 H 3.166565 3.725943 3.570906 2.662126 2.679797 16 H 4.471758 5.257507 4.740074 3.619324 3.066306 6 7 8 9 10 6 H 0.000000 7 C 4.472503 0.000000 8 H 3.726750 1.098414 0.000000 9 H 5.258590 1.097732 1.852012 0.000000 10 C 4.778288 1.335446 2.143253 2.130029 0.000000 11 H 5.748191 2.114676 3.115442 2.464518 1.105350 12 C 4.380087 2.478951 2.794299 3.474700 1.449345 13 H 5.204759 3.404343 3.866732 4.286279 2.156300 14 C 3.525909 3.009482 2.807381 4.105381 2.478950 15 H 2.882753 2.807380 2.217948 3.868222 2.794299 16 H 3.817040 4.105382 3.868224 5.199944 3.474699 11 12 13 14 15 11 H 0.000000 12 C 2.156299 0.000000 13 H 2.365089 1.105350 0.000000 14 C 3.404341 1.335447 2.114676 0.000000 15 H 3.866733 2.143253 3.115442 1.098413 0.000000 16 H 4.286277 2.130029 2.464518 1.097732 1.852011 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2475806 2.1928904 1.5939335 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3205381086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000408 0.000002 -0.000086 Rot= 1.000000 0.000002 -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) = 0.768754959090E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-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=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-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 0.000886641 0.000246489 0.000131961 2 1 -0.000009285 -0.000139755 -0.000324186 3 1 0.000162149 -0.000137984 0.000339552 4 6 0.000888774 -0.000237248 0.000132437 5 1 0.000160871 0.000139532 0.000339837 6 1 -0.000010604 0.000139824 -0.000323951 7 6 -0.000234805 -0.000056949 -0.000378567 8 1 -0.000017666 0.000011160 -0.000105837 9 1 -0.000019098 -0.000003099 -0.000026028 10 6 -0.000701753 0.000048462 0.000263824 11 1 -0.000065401 -0.000013377 0.000098926 12 6 -0.000701793 -0.000055489 0.000264039 13 1 -0.000065582 0.000012858 0.000099114 14 6 -0.000235638 0.000054201 -0.000379012 15 1 -0.000017590 -0.000011506 -0.000106082 16 1 -0.000019220 0.000002882 -0.000026026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888774 RMS 0.000284544 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 = 0.000000419 at pt 15 Maximum DWI gradient std dev = 0.158061684 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 9.47562 # 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 2.166495 0.673951 -0.345737 2 1 0 2.815686 1.270781 0.309637 3 1 0 1.505318 1.263920 -0.996468 4 6 0 2.172956 -0.652421 -0.345988 5 1 0 1.517550 -1.248558 -0.996935 6 1 0 2.827931 -1.243146 0.309162 7 6 0 -0.740174 1.501289 0.525455 8 1 0 0.039301 1.109739 1.193040 9 1 0 -0.804720 2.596189 0.480240 10 6 0 -1.548963 0.716823 -0.191361 11 1 0 -2.308395 1.170568 -0.854063 12 6 0 -1.541427 -0.732521 -0.191039 13 1 0 -2.295966 -1.194432 -0.853689 14 6 0 -0.724680 -1.508215 0.526299 15 1 0 0.050543 -1.108287 1.193868 16 1 0 -0.777832 -2.603747 0.481564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098713 0.000000 3 H 1.099395 1.850141 0.000000 4 C 1.326387 2.131115 2.131015 0.000000 5 H 2.131016 3.120794 2.512508 1.099395 0.000000 6 H 2.131114 2.513956 3.120793 1.098713 1.850140 7 C 3.145185 3.569853 2.723018 3.726152 3.869967 8 H 2.661334 2.917987 2.639493 3.166433 3.541578 9 H 3.633917 3.859164 3.048259 4.483600 4.728325 10 C 3.718911 4.428095 3.205642 3.968806 3.730305 11 H 4.530968 5.255516 3.817512 4.864559 4.528845 12 C 3.968726 4.821652 3.730569 3.718476 3.205168 13 H 4.864404 5.793064 4.529198 4.530210 3.816589 14 C 3.725747 4.505991 3.869941 3.144767 2.723097 15 H 3.166072 3.753378 3.541371 2.661505 2.640342 16 H 4.482945 5.287239 4.728234 3.633134 3.048158 6 7 8 9 10 6 H 0.000000 7 C 4.506671 0.000000 8 H 3.754166 1.098437 0.000000 9 H 5.288280 1.097732 1.852023 0.000000 10 C 4.821743 1.335422 2.143253 2.130014 0.000000 11 H 5.793181 2.114655 3.115447 2.464508 1.105348 12 C 4.427441 2.478967 2.794334 3.474718 1.449364 13 H 5.254419 3.404327 3.866753 4.286256 2.156291 14 C 3.569097 3.009544 2.807472 4.105443 2.478967 15 H 2.918009 2.807471 2.218054 3.868317 2.794334 16 H 3.857782 4.105444 3.868318 5.200006 3.474717 11 12 13 14 15 11 H 0.000000 12 C 2.156290 0.000000 13 H 2.365033 1.105349 0.000000 14 C 3.404325 1.335422 2.114655 0.000000 15 H 3.866754 2.143253 3.115448 1.098436 0.000000 16 H 4.286254 2.130014 2.464508 1.097732 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): 4.2635027 2.1675272 1.5782760 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1894584502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000404 0.000002 -0.000085 Rot= 1.000000 0.000002 -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) = 0.767141922965E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=2.76D-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=5.84D-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 0.000868339 0.000263172 0.000118697 2 1 -0.000039116 -0.000150343 -0.000337214 3 1 0.000188405 -0.000146855 0.000347964 4 6 0.000870542 -0.000254128 0.000119242 5 1 0.000187067 0.000148695 0.000348288 6 1 -0.000040512 0.000150078 -0.000336927 7 6 -0.000248922 -0.000052146 -0.000346646 8 1 -0.000019056 0.000009053 -0.000093504 9 1 -0.000019725 -0.000002777 -0.000024465 10 6 -0.000667430 0.000043498 0.000245261 11 1 -0.000061699 -0.000011751 0.000089485 12 6 -0.000667548 -0.000050214 0.000245560 13 1 -0.000061851 0.000011276 0.000089720 14 6 -0.000249641 0.000049302 -0.000347209 15 1 -0.000019011 -0.000009413 -0.000093791 16 1 -0.000019842 0.000002555 -0.000024461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870542 RMS 0.000279008 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 = 0.000000474 at pt 13 Maximum DWI gradient std dev = 0.175311241 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 9.72501 # 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 2.181750 0.674018 -0.343953 2 1 0 2.854256 1.271036 0.287314 3 1 0 1.497507 1.263738 -0.970807 4 6 0 2.188207 -0.652329 -0.344189 5 1 0 1.509731 -1.248462 -0.971243 6 1 0 2.866496 -1.242993 0.286867 7 6 0 -0.744307 1.501275 0.520178 8 1 0 0.041866 1.109748 1.179906 9 1 0 -0.809033 2.596176 0.475267 10 6 0 -1.560914 0.716774 -0.187632 11 1 0 -2.327415 1.170461 -0.842178 12 6 0 -1.553389 -0.732590 -0.187305 13 1 0 -2.315022 -1.194507 -0.841779 14 6 0 -0.728815 -1.508250 0.521012 15 1 0 0.053131 -1.108287 1.180701 16 1 0 -0.782166 -2.603785 0.476590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098723 0.000000 3 H 1.099501 1.850321 0.000000 4 C 1.326363 2.131138 2.130969 0.000000 5 H 2.130970 3.120830 2.512230 1.099501 0.000000 6 H 2.131137 2.514058 3.120829 1.098723 1.850320 7 C 3.161152 3.613432 2.702811 3.739623 3.855655 8 H 2.662914 2.955042 2.601570 3.167737 3.513292 9 H 3.648369 3.900129 3.030948 4.495302 4.717023 10 C 3.746171 4.475098 3.204133 3.994354 3.728949 11 H 4.563688 5.304298 3.828221 4.895039 4.537790 12 C 3.994290 4.864886 3.729231 3.745744 3.203652 13 H 4.894913 5.837396 4.538170 4.562963 3.827324 14 C 3.739231 4.540644 3.855639 3.160727 2.702851 15 H 3.167365 3.782276 3.513076 2.663031 2.602344 16 H 4.494673 5.317295 4.716948 3.647598 3.030827 6 7 8 9 10 6 H 0.000000 7 C 4.541293 0.000000 8 H 3.783047 1.098454 0.000000 9 H 5.318292 1.097732 1.852029 0.000000 10 C 4.864956 1.335397 2.143243 2.130003 0.000000 11 H 5.837484 2.114636 3.115446 2.464510 1.105345 12 C 4.474454 2.478971 2.794336 3.474731 1.449383 13 H 5.303238 3.404308 3.866746 4.286245 2.156289 14 C 3.612679 3.009565 2.807491 4.105465 2.478971 15 H 2.955014 2.807491 2.218063 3.868334 2.794337 16 H 3.898780 4.105466 3.868334 5.200031 3.474730 11 12 13 14 15 11 H 0.000000 12 C 2.156288 0.000000 13 H 2.365000 1.105345 0.000000 14 C 3.404307 1.335397 2.114636 0.000000 15 H 3.866747 2.143244 3.115446 1.098454 0.000000 16 H 4.286243 2.130003 2.464510 1.097732 1.852028 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2788959 2.1420051 1.5626346 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0550376043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000403 0.000002 -0.000084 Rot= 1.000000 0.000002 -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) = 0.765587612312E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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=2.75D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-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 0.000855404 0.000269576 0.000099751 2 1 -0.000063410 -0.000154959 -0.000336761 3 1 0.000209391 -0.000149677 0.000342454 4 6 0.000857611 -0.000260669 0.000100343 5 1 0.000208050 0.000151752 0.000342789 6 1 -0.000064823 0.000154414 -0.000336440 7 6 -0.000267292 -0.000046276 -0.000306182 8 1 -0.000020423 0.000006970 -0.000080059 9 1 -0.000020932 -0.000002442 -0.000022100 10 6 -0.000633583 0.000037403 0.000223688 11 1 -0.000058364 -0.000009938 0.000078740 12 6 -0.000633771 -0.000043806 0.000224043 13 1 -0.000058487 0.000009499 0.000079008 14 6 -0.000267922 0.000043285 -0.000306811 15 1 -0.000020407 -0.000007339 -0.000080369 16 1 -0.000021043 0.000002208 -0.000022094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857611 RMS 0.000272135 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 = 0.000000491 at pt 13 Maximum DWI gradient std dev = 0.188184612 at pt 138 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 9.97438 # 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 2.197457 0.674087 -0.342499 2 1 0 2.892231 1.271279 0.263985 3 1 0 1.491260 1.263572 -0.944890 4 6 0 2.203911 -0.652235 -0.342718 5 1 0 1.503477 -1.248367 -0.945295 6 1 0 2.904466 -1.242836 0.263570 7 6 0 -0.749038 1.501235 0.515416 8 1 0 0.043016 1.109699 1.168085 9 1 0 -0.813819 2.596140 0.470700 10 6 0 -1.572716 0.716725 -0.184096 11 1 0 -2.345532 1.170372 -0.831192 12 6 0 -1.565203 -0.732658 -0.183763 13 1 0 -2.333178 -1.194589 -0.830763 14 6 0 -0.733549 -1.508266 0.516238 15 1 0 0.054306 -1.108243 1.168843 16 1 0 -0.786974 -2.603804 0.472021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098714 0.000000 3 H 1.099582 1.850448 0.000000 4 C 1.326338 2.131145 2.130915 0.000000 5 H 2.130916 3.120835 2.511969 1.099582 0.000000 6 H 2.131144 2.514144 3.120834 1.098714 1.850447 7 C 3.178367 3.657176 2.684756 3.754162 3.842891 8 H 2.667065 2.993581 2.566272 3.171183 3.487090 9 H 3.663791 3.941167 3.015464 4.507802 4.706925 10 C 3.773740 4.521511 3.204029 4.020214 3.728803 11 H 4.596071 5.351987 3.839608 4.925235 4.547328 12 C 4.020167 4.907643 3.729104 3.773322 3.203542 13 H 4.925140 5.880806 4.547737 4.595380 3.838741 14 C 3.753784 4.575564 3.842884 3.177934 2.684755 15 H 3.170797 3.812442 3.486863 2.667126 2.566965 16 H 4.507199 5.347532 4.706867 3.663034 3.015321 6 7 8 9 10 6 H 0.000000 7 C 4.576182 0.000000 8 H 3.813196 1.098466 0.000000 9 H 5.348484 1.097731 1.852031 0.000000 10 C 4.907692 1.335372 2.143225 2.129996 0.000000 11 H 5.880864 2.114620 3.115438 2.464525 1.105339 12 C 4.520877 2.478962 2.794306 3.474737 1.449402 13 H 5.350963 3.404287 3.866709 4.286244 2.156294 14 C 3.656426 3.009541 2.807436 4.105444 2.478962 15 H 2.993501 2.807437 2.217971 3.868268 2.794307 16 H 3.939850 4.105444 3.868268 5.200014 3.474737 11 12 13 14 15 11 H 0.000000 12 C 2.156293 0.000000 13 H 2.364994 1.105339 0.000000 14 C 3.404286 1.335372 2.114620 0.000000 15 H 3.866711 2.143226 3.115439 1.098466 0.000000 16 H 4.286243 2.129996 2.464525 1.097731 1.852030 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2934648 2.1160519 1.5468931 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9143488577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000402 0.000002 -0.000083 Rot= 1.000000 0.000002 -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) = 0.764099554889E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-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 0.000844535 0.000265308 0.000077050 2 1 -0.000079626 -0.000153179 -0.000323537 3 1 0.000222220 -0.000146445 0.000324623 4 6 0.000846704 -0.000256515 0.000077649 5 1 0.000220926 0.000148665 0.000324942 6 1 -0.000080996 0.000152441 -0.000323208 7 6 -0.000286622 -0.000039861 -0.000260572 8 1 -0.000021647 0.000005085 -0.000066555 9 1 -0.000022453 -0.000002117 -0.000019124 10 6 -0.000600302 0.000030673 0.000200180 11 1 -0.000055340 -0.000008082 0.000067451 12 6 -0.000600553 -0.000036753 0.000200564 13 1 -0.000055440 0.000007668 0.000067727 14 6 -0.000287196 0.000036700 -0.000261210 15 1 -0.000021653 -0.000005456 -0.000066863 16 1 -0.000022559 0.000001868 -0.000019117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846704 RMS 0.000263554 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 = 0.000000467 at pt 13 Maximum DWI gradient std dev = 0.195402577 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 10.22374 # 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 2.213698 0.674159 -0.341431 2 1 0 2.929339 1.271506 0.240079 3 1 0 1.486986 1.263433 -0.919230 4 6 0 2.220150 -0.652137 -0.341634 5 1 0 1.499197 -1.248279 -0.919602 6 1 0 2.941569 -1.242670 0.239696 7 6 0 -0.754433 1.501168 0.511250 8 1 0 0.042701 1.109594 1.157692 9 1 0 -0.819181 2.596079 0.466656 10 6 0 -1.584386 0.716677 -0.180780 11 1 0 -2.362742 1.170301 -0.821207 12 6 0 -1.576885 -0.732725 -0.180441 13 1 0 -2.350428 -1.194680 -0.820746 14 6 0 -0.738949 -1.508261 0.512062 15 1 0 0.054015 -1.108157 1.158411 16 1 0 -0.792359 -2.603804 0.467977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098690 0.000000 3 H 1.099639 1.850526 0.000000 4 C 1.326312 2.131136 2.130858 0.000000 5 H 2.130860 3.120815 2.511742 1.099639 0.000000 6 H 2.131136 2.514206 3.120813 1.098689 1.850525 7 C 3.197001 3.700872 2.669598 3.769918 3.832186 8 H 2.673986 3.033299 2.534409 3.176941 3.463538 9 H 3.680372 3.982114 3.002504 4.521258 4.698476 10 C 3.801718 4.567129 3.205866 4.046482 3.730334 11 H 4.628191 5.398397 3.852102 4.955217 4.557827 12 C 4.046451 4.949731 3.730652 3.801309 3.205376 13 H 4.955154 5.923120 4.558263 4.627535 3.851267 14 C 3.769553 4.610576 3.832188 3.196562 2.669559 15 H 3.176541 3.843646 3.463299 2.673991 2.535020 16 H 4.520682 5.377825 4.698434 3.679631 3.002342 6 7 8 9 10 6 H 0.000000 7 C 4.611163 0.000000 8 H 3.844385 1.098473 0.000000 9 H 5.378731 1.097730 1.852029 0.000000 10 C 4.949758 1.335348 2.143200 2.129992 0.000000 11 H 5.923146 2.114610 3.115428 2.464553 1.105333 12 C 4.566507 2.478940 2.794244 3.474736 1.449421 13 H 5.397413 3.404263 3.866648 4.286255 2.156307 14 C 3.700126 3.009469 2.807308 4.105376 2.478939 15 H 3.033167 2.807309 2.217780 3.868122 2.794246 16 H 3.980831 4.105376 3.868121 5.199953 3.474735 11 12 13 14 15 11 H 0.000000 12 C 2.156307 0.000000 13 H 2.365013 1.105333 0.000000 14 C 3.404263 1.335348 2.114610 0.000000 15 H 3.866649 2.143201 3.115428 1.098472 0.000000 16 H 4.286254 2.129992 2.464552 1.097730 1.852028 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3069864 2.0895586 1.5310066 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7657074924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000402 0.000002 -0.000080 Rot= 1.000000 0.000002 -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) = 0.762681442399E-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=2.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.73D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.45D-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 0.000832003 0.000252901 0.000053376 2 1 -0.000087759 -0.000146335 -0.000301568 3 1 0.000226685 -0.000138826 0.000299149 4 6 0.000834119 -0.000244240 0.000053945 5 1 0.000225467 0.000141092 0.000299429 6 1 -0.000089046 0.000145502 -0.000301259 7 6 -0.000303506 -0.000033477 -0.000214246 8 1 -0.000022625 0.000003514 -0.000053942 9 1 -0.000023951 -0.000001814 -0.000015884 10 6 -0.000567601 0.000023943 0.000176192 11 1 -0.000052527 -0.000006327 0.000056455 12 6 -0.000567906 -0.000029691 0.000176577 13 1 -0.000052609 0.000005929 0.000056719 14 6 -0.000304046 0.000030161 -0.000214841 15 1 -0.000022645 -0.000003879 -0.000054226 16 1 -0.000024053 0.000001549 -0.000015874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834119 RMS 0.000253534 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 = 0.000000435 at pt 11 Maximum DWI gradient std dev = 0.196955692 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 10.47308 # 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 2.230462 0.674234 -0.340763 2 1 0 2.965444 1.271715 0.215896 3 1 0 1.484758 1.263323 -0.894111 4 6 0 2.236912 -0.652038 -0.340950 5 1 0 1.496967 -1.248199 -0.894454 6 1 0 2.977672 -1.242498 0.215543 7 6 0 -0.760486 1.501075 0.507712 8 1 0 0.040975 1.109437 1.148745 9 1 0 -0.825143 2.595994 0.463199 10 6 0 -1.595915 0.716629 -0.177705 11 1 0 -2.379056 1.170246 -0.812266 12 6 0 -1.588427 -0.732791 -0.177360 13 1 0 -2.366780 -1.194779 -0.811773 14 6 0 -0.745006 -1.508236 0.508513 15 1 0 0.052309 -1.108034 1.149427 16 1 0 -0.798345 -2.603786 0.464520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098660 0.000000 3 H 1.099679 1.850572 0.000000 4 C 1.326287 2.131117 2.130805 0.000000 5 H 2.130806 3.120780 2.511551 1.099679 0.000000 6 H 2.131117 2.514242 3.120779 1.098659 1.850571 7 C 3.217040 3.744372 2.657584 3.786888 3.823698 8 H 2.683634 3.073933 2.506282 3.184984 3.442822 9 H 3.698139 4.022862 2.992313 4.535696 4.691826 10 C 3.830084 4.611837 3.209775 4.073139 3.733657 11 H 4.660043 5.443445 3.865801 4.984980 4.569375 12 C 4.073123 4.991035 3.733988 3.829687 3.209287 13 H 4.984946 5.964253 4.569834 4.659423 3.865000 14 C 3.786536 4.645557 3.823708 3.216598 2.657513 15 H 3.184571 3.875699 3.442570 2.683588 2.506817 16 H 4.535148 5.408089 4.691798 3.697417 2.992137 6 7 8 9 10 6 H 0.000000 7 C 4.646115 0.000000 8 H 3.876423 1.098474 0.000000 9 H 5.408951 1.097729 1.852022 0.000000 10 C 4.991044 1.335325 2.143170 2.129991 0.000000 11 H 5.964249 2.114606 3.115415 2.464592 1.105327 12 C 4.611229 2.478904 2.794155 3.474726 1.449439 13 H 5.442502 3.404240 3.866565 4.286275 2.156329 14 C 3.743633 3.009351 2.807111 4.105262 2.478904 15 H 3.073755 2.807113 2.217499 3.867900 2.794157 16 H 4.021617 4.105262 3.867899 5.199849 3.474726 11 12 13 14 15 11 H 0.000000 12 C 2.156328 0.000000 13 H 2.365057 1.105327 0.000000 14 C 3.404239 1.335326 2.114606 0.000000 15 H 3.866566 2.143171 3.115416 1.098473 0.000000 16 H 4.286274 2.129991 2.464592 1.097729 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): 4.3193509 2.0625908 1.5150049 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6089737145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000399 0.000002 -0.000075 Rot= 1.000000 0.000001 -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) = 0.761332950308E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=4.39D-06 Max=2.79D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-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 0.000815018 0.000237058 0.000031444 2 1 -0.000090641 -0.000137170 -0.000276699 3 1 0.000225524 -0.000129596 0.000271979 4 6 0.000817093 -0.000228579 0.000031953 5 1 0.000224388 0.000131836 0.000272211 6 1 -0.000091835 0.000136310 -0.000276430 7 6 -0.000315633 -0.000027610 -0.000171115 8 1 -0.000023330 0.000002282 -0.000042801 9 1 -0.000025135 -0.000001542 -0.000012750 10 6 -0.000535367 0.000017820 0.000153093 11 1 -0.000049776 -0.000004787 0.000046419 12 6 -0.000535712 -0.000023229 0.000153459 13 1 -0.000049850 0.000004401 0.000046658 14 6 -0.000316155 0.000024178 -0.000171632 15 1 -0.000023353 -0.000002637 -0.000043053 16 1 -0.000025236 0.000001265 -0.000012736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817093 RMS 0.000242799 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 = 0.000000387 at pt 61 Maximum DWI gradient std dev = 0.194688267 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 10.72242 # 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 2.247664 0.674310 -0.340471 2 1 0 3.000555 1.271909 0.191529 3 1 0 1.484373 1.263238 -0.869543 4 6 0 2.254115 -0.651936 -0.340643 5 1 0 1.496584 -1.248126 -0.869860 6 1 0 3.012785 -1.242320 0.191203 7 6 0 -0.767133 1.500959 0.504783 8 1 0 0.037959 1.109237 1.141192 9 1 0 -0.831660 2.595886 0.460327 10 6 0 -1.607279 0.716581 -0.174883 11 1 0 -2.394497 1.170208 -0.804362 12 6 0 -1.599803 -0.732855 -0.174530 13 1 0 -2.382258 -1.194885 -0.803836 14 6 0 -0.751659 -1.508194 0.505575 15 1 0 0.049312 -1.107880 1.141837 16 1 0 -0.804888 -2.603750 0.461650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098633 0.000000 3 H 1.099712 1.850610 0.000000 4 C 1.326262 2.131094 2.130758 0.000000 5 H 2.130759 3.120746 2.511393 1.099712 0.000000 6 H 2.131093 2.514259 3.120745 1.098633 1.850610 7 C 3.238333 3.787620 2.648503 3.804950 3.817267 8 H 2.695789 3.115332 2.481710 3.195139 3.424774 9 H 3.716983 4.063378 2.984713 4.551034 4.686848 10 C 3.858730 4.655619 3.215541 4.100083 3.738587 11 H 4.691563 5.487142 3.880533 5.014463 4.581827 12 C 4.100080 5.031538 3.738927 3.858346 3.215059 13 H 5.014457 6.004207 4.582305 4.690981 3.879769 14 C 3.804610 4.680461 3.817280 3.237892 2.648406 15 H 3.194713 3.908493 3.424507 2.695698 2.482175 16 H 4.550511 5.438299 4.686832 3.716282 2.984529 6 7 8 9 10 6 H 0.000000 7 C 4.680993 0.000000 8 H 3.909205 1.098470 0.000000 9 H 5.439119 1.097728 1.852010 0.000000 10 C 5.031531 1.335305 2.143138 2.129992 0.000000 11 H 6.004177 2.114609 3.115404 2.464641 1.105320 12 C 4.655028 2.478857 2.794046 3.474709 1.449455 13 H 5.486242 3.404216 3.866466 4.286305 2.156357 14 C 3.786894 3.009193 2.806858 4.105109 2.478857 15 H 3.115117 2.806859 2.217146 3.867616 2.794048 16 H 4.062175 4.105109 3.867614 5.199705 3.474709 11 12 13 14 15 11 H 0.000000 12 C 2.156357 0.000000 13 H 2.365124 1.105321 0.000000 14 C 3.404216 1.335306 2.114609 0.000000 15 H 3.866468 2.143139 3.115405 1.098470 0.000000 16 H 4.286304 2.129992 2.464641 1.097728 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): 4.3305588 2.0353324 1.4989667 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4452516142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000394 0.000002 -0.000069 Rot= 1.000000 0.000001 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.760051269737E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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=2.72D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.98D-08 Max=4.69D-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 0.000792585 0.000222524 0.000012952 2 1 -0.000092374 -0.000128574 -0.000254010 3 1 0.000222784 -0.000121400 0.000247902 4 6 0.000794646 -0.000214290 0.000013389 5 1 0.000221712 0.000123592 0.000248086 6 1 -0.000093491 0.000127711 -0.000253789 7 6 -0.000322334 -0.000022505 -0.000133316 8 1 -0.000023782 0.000001347 -0.000033275 9 1 -0.000025870 -0.000001303 -0.000009970 10 6 -0.000503438 0.000012661 0.000131684 11 1 -0.000046971 -0.000003513 0.000037651 12 6 -0.000503816 -0.000017732 0.000132031 13 1 -0.000047036 0.000003140 0.000037861 14 6 -0.000322839 0.000019013 -0.000133751 15 1 -0.000023807 -0.000001691 -0.000033491 16 1 -0.000025968 0.000001018 -0.000009953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794646 RMS 0.000232095 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 = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.191724187 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 10.97178 # 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 2.265191 0.674389 -0.340509 2 1 0 3.034775 1.272093 0.166882 3 1 0 1.485488 1.263171 -0.845322 4 6 0 2.271646 -0.651834 -0.340669 5 1 0 1.497705 -1.248056 -0.845617 6 1 0 3.047011 -1.242140 0.166579 7 6 0 -0.774287 1.500824 0.502423 8 1 0 0.033797 1.109006 1.134953 9 1 0 -0.838652 2.595761 0.457999 10 6 0 -1.618448 0.716533 -0.172316 11 1 0 -2.409088 1.170182 -0.797465 12 6 0 -1.610984 -0.732918 -0.171956 13 1 0 -2.396885 -1.194996 -0.796908 14 6 0 -0.758821 -1.508139 0.503206 15 1 0 0.045165 -1.107706 1.135565 16 1 0 -0.811907 -2.603702 0.459326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098615 0.000000 3 H 1.099745 1.850656 0.000000 4 C 1.326239 2.131072 2.130719 0.000000 5 H 2.130720 3.120720 2.511257 1.099745 0.000000 6 H 2.131072 2.514263 3.120719 1.098614 1.850655 7 C 3.260668 3.830647 2.641870 3.823930 3.812546 8 H 2.710166 3.157472 2.460216 3.207176 3.409021 9 H 3.736727 4.103692 2.979273 4.567132 4.683259 10 C 3.887508 4.698530 3.222758 4.127178 3.744777 11 H 4.722659 5.529557 3.895980 5.043578 4.594913 12 C 4.127186 5.071288 3.745121 3.887140 3.222287 13 H 5.043596 6.043042 4.595405 4.722114 3.895256 14 C 3.823602 4.715312 3.812559 3.260231 2.641756 15 H 3.206739 3.942025 3.408739 2.710037 2.460620 16 H 4.566635 5.468480 4.683251 3.736051 2.979087 6 7 8 9 10 6 H 0.000000 7 C 4.715821 0.000000 8 H 3.942726 1.098461 0.000000 9 H 5.469259 1.097726 1.851993 0.000000 10 C 5.071268 1.335288 2.143106 2.129994 0.000000 11 H 6.042988 2.114618 3.115393 2.464698 1.105315 12 C 4.697961 2.478801 2.793922 3.474687 1.449471 13 H 5.528701 3.404194 3.866359 4.286341 2.156391 14 C 3.829938 3.009003 2.806562 4.104925 2.478801 15 H 3.157227 2.806564 2.216741 3.867286 2.793924 16 H 4.102536 4.104925 3.867284 5.199532 3.474686 11 12 13 14 15 11 H 0.000000 12 C 2.156391 0.000000 13 H 2.365210 1.105315 0.000000 14 C 3.404194 1.335288 2.114618 0.000000 15 H 3.866360 2.143107 3.115394 1.098461 0.000000 16 H 4.286341 2.129994 2.464697 1.097726 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): 4.3406758 2.0080059 1.4829853 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2762470382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000388 0.000002 -0.000061 Rot= 1.000000 0.000001 -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) = 0.758832811537E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.97D-08 Max=4.65D-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 0.000765257 0.000212362 -0.000001686 2 1 -0.000096339 -0.000122472 -0.000236204 3 1 0.000221836 -0.000115858 0.000229241 4 6 0.000767339 -0.000204427 -0.000001325 5 1 0.000220803 0.000118018 0.000229385 6 1 -0.000097407 0.000121587 -0.000236029 7 6 -0.000324212 -0.000018174 -0.000101107 8 1 -0.000024039 0.000000640 -0.000025194 9 1 -0.000026156 -0.000001093 -0.000007625 10 6 -0.000471762 0.000008520 0.000112135 11 1 -0.000044044 -0.000002493 0.000030105 12 6 -0.000472157 -0.000013254 0.000112461 13 1 -0.000044109 0.000002136 0.000030288 14 6 -0.000324696 0.000014673 -0.000101465 15 1 -0.000024061 -0.000000971 -0.000025378 16 1 -0.000026252 0.000000807 -0.000007605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767339 RMS 0.000221927 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 = 0.000000325 at pt 63 Maximum DWI gradient std dev = 0.191173400 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 11.22115 # 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 2.282931 0.674470 -0.340830 2 1 0 3.068233 1.272271 0.141739 3 1 0 1.487742 1.263115 -0.821132 4 6 0 2.289390 -0.651731 -0.340979 5 1 0 1.499969 -1.247988 -0.821408 6 1 0 3.080478 -1.241962 0.141456 7 6 0 -0.781866 1.500678 0.500589 8 1 0 0.028606 1.108755 1.129968 9 1 0 -0.846037 2.595624 0.456164 10 6 0 -1.629388 0.716487 -0.170011 11 1 0 -2.422841 1.170168 -0.791554 12 6 0 -1.621936 -0.732979 -0.169644 13 1 0 -2.410672 -1.195110 -0.790966 14 6 0 -0.766408 -1.508075 0.501365 15 1 0 0.039987 -1.107522 1.130548 16 1 0 -0.819319 -2.603646 0.457495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098607 0.000000 3 H 1.099782 1.850718 0.000000 4 C 1.326217 2.131055 2.130686 0.000000 5 H 2.130687 3.120706 2.511133 1.099782 0.000000 6 H 2.131055 2.514263 3.120705 1.098607 1.850717 7 C 3.283837 3.873526 2.637139 3.843659 3.809148 8 H 2.726505 3.200416 2.441249 3.220891 3.395146 9 H 3.757190 4.143867 2.975498 4.583848 4.680736 10 C 3.916272 4.740647 3.230985 4.154284 3.751847 11 H 4.753226 5.570759 3.911799 5.072224 4.608341 12 C 4.154300 5.110350 3.752191 3.915921 3.230530 13 H 5.072264 6.080814 4.608841 4.752719 3.911117 14 C 3.843340 4.750171 3.809159 3.283409 2.637014 15 H 3.220442 3.976359 3.394845 2.726344 2.441600 16 H 4.583375 5.498681 4.680733 3.756542 2.975315 6 7 8 9 10 6 H 0.000000 7 C 4.750658 0.000000 8 H 3.977053 1.098448 0.000000 9 H 5.499421 1.097725 1.851971 0.000000 10 C 5.110321 1.335273 2.143074 2.129998 0.000000 11 H 6.080740 2.114632 3.115383 2.464759 1.105309 12 C 4.740100 2.478741 2.793791 3.474660 1.449485 13 H 5.569950 3.404173 3.866246 4.286383 2.156430 14 C 3.872839 3.008792 2.806241 4.104721 2.478741 15 H 3.200150 2.806242 2.216306 3.866927 2.793792 16 H 4.142762 4.104721 3.866926 5.199339 3.474659 11 12 13 14 15 11 H 0.000000 12 C 2.156430 0.000000 13 H 2.365309 1.105310 0.000000 14 C 3.404173 1.335273 2.114632 0.000000 15 H 3.866247 2.143075 3.115384 1.098448 0.000000 16 H 4.286383 2.129998 2.464759 1.097725 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): 4.3497786 1.9808155 1.4671468 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1037000008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000380 0.000002 -0.000054 Rot= 1.000000 0.000001 -0.000197 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) = 0.757674087745E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.95D-08 Max=4.61D-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 0.000734331 0.000207684 -0.000012951 2 1 -0.000104349 -0.000119591 -0.000223723 3 1 0.000224555 -0.000113494 0.000216175 4 6 0.000736472 -0.000200088 -0.000012662 5 1 0.000223530 0.000115658 0.000216284 6 1 -0.000105403 0.000118645 -0.000223588 7 6 -0.000322435 -0.000014490 -0.000073581 8 1 -0.000024165 0.000000097 -0.000018272 9 1 -0.000026089 -0.000000911 -0.000005656 10 6 -0.000440364 0.000005256 0.000094158 11 1 -0.000040999 -0.000001684 0.000023564 12 6 -0.000440766 -0.000009660 0.000094465 13 1 -0.000041062 0.000001344 0.000023724 14 6 -0.000322892 0.000011023 -0.000073874 15 1 -0.000024183 -0.000000416 -0.000018429 16 1 -0.000026181 0.000000626 -0.000005635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736472 RMS 0.000212574 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 = 0.000000318 at pt 15 Maximum DWI gradient std dev = 0.194893118 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 11.47053 # 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 2.300787 0.674552 -0.341397 2 1 0 3.101033 1.272446 0.115845 3 1 0 1.490839 1.263065 -0.796644 4 6 0 2.307253 -0.651629 -0.341537 5 1 0 1.503080 -1.247917 -0.796904 6 1 0 3.113292 -1.241788 0.115579 7 6 0 -0.789806 1.500523 0.499252 8 1 0 0.022468 1.108493 1.126208 9 1 0 -0.853745 2.595481 0.454779 10 6 0 -1.640064 0.716441 -0.167977 11 1 0 -2.435743 1.170162 -0.786629 12 6 0 -1.632624 -0.733039 -0.167603 13 1 0 -2.423607 -1.195224 -0.786012 14 6 0 -0.774357 -1.508007 0.500022 15 1 0 0.033860 -1.107336 1.126758 16 1 0 -0.827054 -2.603586 0.456115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098609 0.000000 3 H 1.099824 1.850797 0.000000 4 C 1.326196 2.131044 2.130658 0.000000 5 H 2.130659 3.120704 2.511012 1.099824 0.000000 6 H 2.131044 2.514264 3.120703 1.098609 1.850796 7 C 3.307670 3.916331 2.633833 3.863995 3.806740 8 H 2.744614 3.244269 2.424328 3.236132 3.382786 9 H 3.778218 4.183965 2.972956 4.601059 4.679000 10 C 3.944887 4.782019 3.239842 4.181274 3.759469 11 H 4.783155 5.610777 3.927694 5.100298 4.621854 12 C 4.181296 5.148769 3.759807 3.944554 3.239407 13 H 5.100357 6.117548 4.622358 4.782686 3.927056 14 C 3.863684 4.785098 3.806743 3.307254 2.633701 15 H 3.235670 4.011591 3.382464 2.744426 2.424633 16 H 4.600608 5.528949 4.678998 3.777600 2.972780 6 7 8 9 10 6 H 0.000000 7 C 4.785566 0.000000 8 H 4.012279 1.098430 0.000000 9 H 5.529653 1.097724 1.851944 0.000000 10 C 5.148733 1.335260 2.143043 2.130004 0.000000 11 H 6.117456 2.114649 3.115373 2.464822 1.105305 12 C 4.781499 2.478677 2.793656 3.474630 1.449499 13 H 5.610016 3.404154 3.866132 4.286429 2.156471 14 C 3.915672 3.008570 2.805907 4.104505 2.478677 15 H 3.243988 2.805908 2.215859 3.866555 2.793658 16 H 4.182915 4.104505 3.866554 5.199135 3.474630 11 12 13 14 15 11 H 0.000000 12 C 2.156471 0.000000 13 H 2.365417 1.105305 0.000000 14 C 3.404154 1.335260 2.114649 0.000000 15 H 3.866134 2.143044 3.115374 1.098431 0.000000 16 H 4.286429 2.130003 2.464822 1.097724 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): 4.3579199 1.9539254 1.4515227 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9290916895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000371 0.000002 -0.000045 Rot= 1.000000 0.000001 -0.000185 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) = 0.756571875052E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.70D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.94D-08 Max=4.57D-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 0.000701140 0.000208299 -0.000021643 2 1 -0.000116926 -0.000119855 -0.000215725 3 1 0.000231571 -0.000114147 0.000207718 4 6 0.000703373 -0.000201067 -0.000021416 5 1 0.000230525 0.000116360 0.000207800 6 1 -0.000117997 0.000118801 -0.000215622 7 6 -0.000318178 -0.000011352 -0.000049541 8 1 -0.000024254 -0.000000316 -0.000012251 9 1 -0.000025775 -0.000000753 -0.000003968 10 6 -0.000409312 0.000002688 0.000077378 11 1 -0.000037828 -0.000001044 0.000017787 12 6 -0.000409719 -0.000006767 0.000077673 13 1 -0.000037892 0.000000724 0.000017929 14 6 -0.000318600 0.000007948 -0.000049786 15 1 -0.000024264 0.000000008 -0.000012387 16 1 -0.000025863 0.000000473 -0.000003944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703373 RMS 0.000204203 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 = 0.000000323 at pt 15 Maximum DWI gradient std dev = 0.203701595 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 11.71992 # 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 2.318677 0.674634 -0.342182 2 1 0 3.133230 1.272622 0.088954 3 1 0 1.494565 1.263015 -0.771561 4 6 0 2.325151 -0.651527 -0.342316 5 1 0 1.506822 -1.247842 -0.771809 6 1 0 3.145504 -1.241620 0.088701 7 6 0 -0.798061 1.500366 0.498403 8 1 0 0.015426 1.108228 1.123680 9 1 0 -0.861726 2.595334 0.453824 10 6 0 -1.650437 0.716396 -0.166232 11 1 0 -2.447762 1.170164 -0.782719 12 6 0 -1.643009 -0.733096 -0.165850 13 1 0 -2.435659 -1.195337 -0.782071 14 6 0 -0.782622 -1.507938 0.499166 15 1 0 0.026829 -1.107155 1.124200 16 1 0 -0.835063 -2.603524 0.455167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098620 0.000000 3 H 1.099872 1.850892 0.000000 4 C 1.326177 2.131041 2.130632 0.000000 5 H 2.130634 3.120714 2.510886 1.099872 0.000000 6 H 2.131041 2.514272 3.120713 1.098620 1.850891 7 C 3.332037 3.959112 2.631592 3.884830 3.805071 8 H 2.764366 3.289132 2.409097 3.252801 3.371677 9 H 3.799694 4.224023 2.971321 4.618672 4.677840 10 C 3.973231 4.822652 3.249039 4.208030 3.767391 11 H 4.812334 5.649582 3.943436 5.127691 4.635256 12 C 4.208057 5.186548 3.767720 3.972919 3.248627 13 H 5.127767 6.153213 4.635759 4.811904 3.942843 14 C 3.884526 4.820133 3.805063 3.331634 2.631460 15 H 3.252324 4.047814 3.371329 2.764154 2.409361 16 H 4.618242 5.559314 4.677836 3.799108 2.971156 6 7 8 9 10 6 H 0.000000 7 C 4.820586 0.000000 8 H 4.048501 1.098410 0.000000 9 H 5.559984 1.097723 1.851914 0.000000 10 C 5.186509 1.335250 2.143013 2.130010 0.000000 11 H 6.153105 2.114667 3.115363 2.464885 1.105300 12 C 4.822163 2.478612 2.793522 3.474600 1.449511 13 H 5.648873 3.404137 3.866020 4.286477 2.156514 14 C 3.958483 3.008343 2.805570 4.104285 2.478612 15 H 3.288841 2.805571 2.215413 3.866181 2.793523 16 H 4.223032 4.104285 3.866180 5.198927 3.474600 11 12 13 14 15 11 H 0.000000 12 C 2.156514 0.000000 13 H 2.365531 1.105300 0.000000 14 C 3.404137 1.335250 2.114668 0.000000 15 H 3.866021 2.143014 3.115364 1.098410 0.000000 16 H 4.286477 2.130010 2.464885 1.097723 1.851914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3651160 1.9274611 1.4361712 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7535818784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000360 0.000002 -0.000036 Rot= 1.000000 0.000001 -0.000175 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) = 0.755523137791E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=2.29D-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=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-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=7.29D-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 0.000666699 0.000213512 -0.000028490 2 1 -0.000133907 -0.000122850 -0.000210946 3 1 0.000242832 -0.000117393 0.000202544 4 6 0.000669054 -0.000206655 -0.000028319 5 1 0.000241740 0.000119698 0.000202605 6 1 -0.000135021 0.000121642 -0.000210869 7 6 -0.000312362 -0.000008721 -0.000027992 8 1 -0.000024401 -0.000000609 -0.000006972 9 1 -0.000025302 -0.000000622 -0.000002467 10 6 -0.000378648 0.000000694 0.000061491 11 1 -0.000034514 -0.000000549 0.000012620 12 6 -0.000379055 -0.000004456 0.000061781 13 1 -0.000034581 0.000000251 0.000012747 14 6 -0.000312744 0.000005399 -0.000028203 15 1 -0.000024402 0.000000312 -0.000007089 16 1 -0.000025387 0.000000348 -0.000002442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669054 RMS 0.000196938 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 = 0.000000338 at pt 17 Maximum DWI gradient std dev = 0.217620927 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 11.96930 # 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 2.336531 0.674716 -0.343170 2 1 0 3.164820 1.272801 0.060852 3 1 0 1.498784 1.262961 -0.745642 4 6 0 2.343015 -0.651427 -0.343299 5 1 0 1.511059 -1.247760 -0.745880 6 1 0 3.177114 -1.241461 0.060610 7 6 0 -0.806601 1.500207 0.498043 8 1 0 0.007502 1.107964 1.122411 9 1 0 -0.869947 2.595186 0.453296 10 6 0 -1.660466 0.716352 -0.164795 11 1 0 -2.458848 1.170171 -0.779868 12 6 0 -1.653049 -0.733151 -0.164405 13 1 0 -2.446778 -1.195447 -0.779189 14 6 0 -0.791171 -1.507871 0.498802 15 1 0 0.018917 -1.106983 1.122902 16 1 0 -0.843311 -2.603464 0.454647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098636 0.000000 3 H 1.099925 1.851001 0.000000 4 C 1.326159 2.131045 2.130607 0.000000 5 H 2.130608 3.120731 2.510751 1.099925 0.000000 6 H 2.131045 2.514291 3.120731 1.098636 1.851000 7 C 3.356836 4.001878 2.630178 3.906080 3.803974 8 H 2.785679 3.335077 2.395323 3.270839 3.361642 9 H 3.821526 4.264042 2.970381 4.636613 4.677119 10 C 4.001192 4.862503 3.258378 4.234447 3.775443 11 H 4.840644 5.687089 3.958868 5.154290 4.648409 12 C 4.234477 5.223643 3.775759 4.000901 3.257993 13 H 5.154383 6.187725 4.648909 4.840256 3.958323 14 C 3.905780 4.855285 3.803951 3.356449 2.630049 15 H 3.270344 4.085098 3.361264 2.785446 2.395549 16 H 4.636203 5.589778 4.677109 3.820974 2.970229 6 7 8 9 10 6 H 0.000000 7 C 4.855725 0.000000 8 H 4.085787 1.098387 0.000000 9 H 5.590416 1.097722 1.851880 0.000000 10 C 5.223602 1.335241 2.142983 2.130017 0.000000 11 H 6.187603 2.114687 3.115352 2.464948 1.105297 12 C 4.862045 2.478548 2.793391 3.474569 1.449522 13 H 5.686434 3.404123 3.865912 4.286527 2.156558 14 C 4.001283 3.008118 2.805238 4.104065 2.478548 15 H 3.334780 2.805239 2.214976 3.865812 2.793392 16 H 4.263113 4.104065 3.865811 5.198719 3.474569 11 12 13 14 15 11 H 0.000000 12 C 2.156558 0.000000 13 H 2.365649 1.105297 0.000000 14 C 3.404123 1.335241 2.114688 0.000000 15 H 3.865913 2.142984 3.115353 1.098387 0.000000 16 H 4.286527 2.130017 2.464948 1.097722 1.851880 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3713509 1.9015197 1.4211415 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5780656717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000348 0.000002 -0.000027 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.754524992733E-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=1.44D-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=2.68D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-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 0.000631636 0.000222519 -0.000034000 2 1 -0.000154879 -0.000128102 -0.000208135 3 1 0.000258007 -0.000122772 0.000199384 4 6 0.000634138 -0.000216044 -0.000033879 5 1 0.000256848 0.000125209 0.000199427 6 1 -0.000156059 0.000126700 -0.000208080 7 6 -0.000305575 -0.000006632 -0.000008347 8 1 -0.000024711 -0.000000781 -0.000002366 9 1 -0.000024723 -0.000000521 -0.000001088 10 6 -0.000348381 -0.000000758 0.000046376 11 1 -0.000031010 -0.000000195 0.000007994 12 6 -0.000348791 -0.000002691 0.000046670 13 1 -0.000031086 -0.000000077 0.000008113 14 6 -0.000305913 0.000003401 -0.000008536 15 1 -0.000024695 0.000000492 -0.000002472 16 1 -0.000024807 0.000000253 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634138 RMS 0.000190879 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 = 0.000000362 at pt 17 Maximum DWI gradient std dev = 0.236372861 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 12.21868 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354285 0.674799 -0.344350 2 1 0 3.195748 1.272984 0.031368 3 1 0 1.503426 1.262901 -0.718698 4 6 0 2.360781 -0.651328 -0.344474 5 1 0 1.515723 -1.247669 -0.718929 6 1 0 3.208063 -1.241311 0.031134 7 6 0 -0.815400 1.500050 0.498184 8 1 0 -0.001294 1.107704 1.122439 9 1 0 -0.878382 2.595039 0.453203 10 6 0 -1.670109 0.716310 -0.163688 11 1 0 -2.468944 1.170184 -0.778127 12 6 0 -1.662705 -0.733204 -0.163290 13 1 0 -2.456908 -1.195553 -0.777414 14 6 0 -0.799979 -1.507807 0.498937 15 1 0 0.010134 -1.106821 1.122898 16 1 0 -0.851775 -2.603407 0.454563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098658 0.000000 3 H 1.099983 1.851122 0.000000 4 C 1.326143 2.131057 2.130581 0.000000 5 H 2.130582 3.120756 2.510601 1.099983 0.000000 6 H 2.131057 2.514325 3.120756 1.098658 1.851121 7 C 3.381982 4.044599 2.629447 3.927674 3.803348 8 H 2.808492 3.382134 2.382867 3.290201 3.352575 9 H 3.843638 4.303988 2.970010 4.654822 4.676756 10 C 4.028661 4.901479 3.267740 4.260421 3.783521 11 H 4.867968 5.723162 3.973897 5.179981 4.661233 12 C 4.260453 5.259966 3.783820 4.028395 3.267386 13 H 5.180091 6.220958 4.661726 4.867622 3.973404 14 C 3.927376 4.890526 3.803305 3.381612 2.629324 15 H 3.289686 4.123475 3.352161 2.808237 2.383058 16 H 4.654430 5.620315 4.676735 3.843122 2.969875 6 7 8 9 10 6 H 0.000000 7 C 4.890956 0.000000 8 H 4.124172 1.098361 0.000000 9 H 5.620922 1.097721 1.851844 0.000000 10 C 5.259924 1.335234 2.142955 2.130026 0.000000 11 H 6.220822 2.114708 3.115341 2.465010 1.105294 12 C 4.901056 2.478486 2.793264 3.474540 1.449533 13 H 5.722565 3.404111 3.865808 4.286578 2.156602 14 C 4.044040 3.007896 2.804915 4.103849 2.478486 15 H 3.381832 2.804915 2.214555 3.865452 2.793265 16 H 4.303125 4.103849 3.865452 5.198514 3.474539 11 12 13 14 15 11 H 0.000000 12 C 2.156602 0.000000 13 H 2.365767 1.105294 0.000000 14 C 3.404111 1.335234 2.114708 0.000000 15 H 3.865809 2.142956 3.115342 1.098362 0.000000 16 H 4.286578 2.130026 2.465010 1.097721 1.851844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3765872 1.8761802 1.4064775 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4032579755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000334 0.000002 -0.000017 Rot= 1.000000 0.000001 -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) = 0.753574780168E-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=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=2.94D-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 0.000596247 0.000234599 -0.000038451 2 1 -0.000179386 -0.000135186 -0.000206195 3 1 0.000276683 -0.000129876 0.000197132 4 6 0.000598923 -0.000228506 -0.000038373 5 1 0.000275436 0.000132478 0.000197159 6 1 -0.000180651 0.000133553 -0.000206157 7 6 -0.000298105 -0.000005176 0.000009593 8 1 -0.000025253 -0.000000817 0.000001535 9 1 -0.000024075 -0.000000455 0.000000209 10 6 -0.000318506 -0.000001633 0.000032083 11 1 -0.000027271 0.000000008 0.000003942 12 6 -0.000318903 -0.000001508 0.000032369 13 1 -0.000027352 -0.000000253 0.000004045 14 6 -0.000298410 0.000002042 0.000009429 15 1 -0.000025226 0.000000535 0.000001449 16 1 -0.000024150 0.000000195 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598923 RMS 0.000186092 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 = 0.000000394 at pt 19 Maximum DWI gradient std dev = 0.259549643 at pt 135 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 12.46806 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.371880 0.674881 -0.345712 2 1 0 3.225914 1.273172 0.000375 3 1 0 1.508474 1.262833 -0.690589 4 6 0 2.378388 -0.651232 -0.345833 5 1 0 1.520795 -1.247568 -0.690815 6 1 0 3.238253 -1.241175 0.000147 7 6 0 -0.824435 1.499894 0.498833 8 1 0 -0.010948 1.107449 1.123785 9 1 0 -0.887013 2.594894 0.453559 10 6 0 -1.679326 0.716269 -0.162931 11 1 0 -2.477998 1.170202 -0.777535 12 6 0 -1.671933 -0.733254 -0.162525 13 1 0 -2.465995 -1.195654 -0.776790 14 6 0 -0.809023 -1.507746 0.499582 15 1 0 0.000492 -1.106672 1.124214 16 1 0 -0.860432 -2.603352 0.454928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098682 0.000000 3 H 1.100044 1.851253 0.000000 4 C 1.326128 2.131077 2.130552 0.000000 5 H 2.130553 3.120787 2.510432 1.100044 0.000000 6 H 2.131077 2.514377 3.120786 1.098682 1.851252 7 C 3.407394 4.087198 2.629333 3.949542 3.803146 8 H 2.832738 3.430275 2.371654 3.310840 3.344416 9 H 3.865963 4.343788 2.970155 4.673243 4.676713 10 C 4.055538 4.939452 3.277076 4.285855 3.791582 11 H 4.894193 5.757635 3.988496 5.204658 4.673700 12 C 4.285887 5.295393 3.791860 4.055297 3.276754 13 H 5.204783 6.252752 4.674184 4.893891 3.988054 14 C 3.949244 4.925792 3.803079 3.407042 2.629218 15 H 3.310301 4.162934 3.343961 2.832464 2.371814 16 H 4.672866 5.650866 4.676678 3.865482 2.970037 6 7 8 9 10 6 H 0.000000 7 C 4.926214 0.000000 8 H 4.163641 1.098334 0.000000 9 H 5.651445 1.097720 1.851806 0.000000 10 C 5.295353 1.335230 2.142928 2.130035 0.000000 11 H 6.252603 2.114730 3.115331 2.465071 1.105292 12 C 4.939066 2.478427 2.793143 3.474511 1.449542 13 H 5.757096 3.404102 3.865711 4.286630 2.156646 14 C 4.086678 3.007680 2.804603 4.103640 2.478426 15 H 3.429973 2.804603 2.214151 3.865105 2.793143 16 H 4.342991 4.103640 3.865105 5.198315 3.474511 11 12 13 14 15 11 H 0.000000 12 C 2.156646 0.000000 13 H 2.365886 1.105292 0.000000 14 C 3.404102 1.335230 2.114730 0.000000 15 H 3.865711 2.142929 3.115332 1.098335 0.000000 16 H 4.286630 2.130035 2.465071 1.097720 1.851806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3807813 1.8515094 1.3922185 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2297608523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000320 0.000002 -0.000006 Rot= 1.000000 0.000001 -0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.752670224916E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.16D-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 0.000560609 0.000249104 -0.000041969 2 1 -0.000206952 -0.000143728 -0.000204149 3 1 0.000298369 -0.000138329 0.000194827 4 6 0.000563465 -0.000243396 -0.000041930 5 1 0.000297025 0.000141133 0.000194845 6 1 -0.000208314 0.000141831 -0.000204123 7 6 -0.000290042 -0.000004454 0.000025768 8 1 -0.000026092 -0.000000708 0.000004691 9 1 -0.000023350 -0.000000429 0.000001414 10 6 -0.000288997 -0.000001869 0.000018782 11 1 -0.000023232 0.000000046 0.000000506 12 6 -0.000289388 -0.000000966 0.000019071 13 1 -0.000023326 -0.000000262 0.000000596 14 6 -0.000290306 0.000001421 0.000025611 15 1 -0.000026045 0.000000429 0.000004619 16 1 -0.000023425 0.000000177 0.000001440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563465 RMS 0.000182601 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 = 0.000000433 at pt 19 Maximum DWI gradient std dev = 0.288819630 at pt 90 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 12.71743 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389258 0.674962 -0.347246 2 1 0 3.255181 1.273366 -0.032208 3 1 0 1.513951 1.262755 -0.661217 4 6 0 2.395779 -0.651137 -0.347366 5 1 0 1.526296 -1.247455 -0.661441 6 1 0 3.267547 -1.241052 -0.032433 7 6 0 -0.833684 1.499742 0.499996 8 1 0 -0.021443 1.107199 1.126456 9 1 0 -0.895818 2.594751 0.454372 10 6 0 -1.688080 0.716231 -0.162537 11 1 0 -2.485962 1.170224 -0.778119 12 6 0 -1.680699 -0.733301 -0.162122 13 1 0 -2.473994 -1.195750 -0.777338 14 6 0 -0.818280 -1.507690 0.500741 15 1 0 -0.009987 -1.106536 1.126854 16 1 0 -0.869264 -2.603301 0.455752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098709 0.000000 3 H 1.100109 1.851391 0.000000 4 C 1.326115 2.131105 2.130518 0.000000 5 H 2.130519 3.120821 2.510241 1.100109 0.000000 6 H 2.131105 2.514448 3.120820 1.098709 1.851390 7 C 3.432992 4.129565 2.629823 3.971617 3.803359 8 H 2.858339 3.479422 2.361653 3.332695 3.337135 9 H 3.888433 4.383334 2.970815 4.691822 4.676990 10 C 4.081728 4.976265 3.286391 4.310657 3.799629 11 H 4.919217 5.790315 4.002690 5.228222 4.685830 12 C 4.310687 5.329775 3.799884 4.081512 3.286106 13 H 5.228361 6.282929 4.686302 4.918960 4.002302 14 C 3.971316 4.960987 3.803263 3.432659 2.629720 15 H 3.332129 4.203413 3.336634 2.858045 2.361784 16 H 4.691458 5.681347 4.676935 3.887988 2.970715 6 7 8 9 10 6 H 0.000000 7 C 4.961404 0.000000 8 H 4.204136 1.098307 0.000000 9 H 5.681899 1.097719 1.851767 0.000000 10 C 5.329739 1.335227 2.142904 2.130046 0.000000 11 H 6.282767 2.114753 3.115322 2.465131 1.105291 12 C 4.975919 2.478369 2.793027 3.474484 1.449551 13 H 5.789838 3.404096 3.865619 4.286682 2.156690 14 C 4.129086 3.007471 2.804303 4.103436 2.478369 15 H 3.479119 2.804302 2.213765 3.864771 2.793027 16 H 4.382608 4.103436 3.864772 5.198121 3.474483 11 12 13 14 15 11 H 0.000000 12 C 2.156690 0.000000 13 H 2.366004 1.105291 0.000000 14 C 3.404096 1.335227 2.114753 0.000000 15 H 3.865619 2.142904 3.115323 1.098307 0.000000 16 H 4.286682 2.130046 2.465131 1.097720 1.851767 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3838902 1.8275647 1.3784002 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0580951578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000304 0.000001 0.000004 Rot= 1.000000 0.000001 -0.000145 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) = 0.751809653147E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=2.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.13D-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 0.000524611 0.000265470 -0.000044552 2 1 -0.000237096 -0.000153404 -0.000201143 3 1 0.000322564 -0.000147812 0.000191636 4 6 0.000527666 -0.000260147 -0.000044542 5 1 0.000321109 0.000150842 0.000191645 6 1 -0.000238569 0.000151216 -0.000201127 7 6 -0.000281264 -0.000004543 0.000039897 8 1 -0.000027215 -0.000000448 0.000007019 9 1 -0.000022549 -0.000000446 0.000002525 10 6 -0.000259865 -0.000001409 0.000006729 11 1 -0.000018888 -0.000000088 -0.000002220 12 6 -0.000260234 -0.000001123 0.000007012 13 1 -0.000018999 -0.000000095 -0.000002145 14 6 -0.000281506 0.000001614 0.000039753 15 1 -0.000027146 0.000000170 0.000006965 16 1 -0.000022619 0.000000202 0.000002547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527666 RMS 0.000180373 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 = 0.000000475 at pt 21 Maximum DWI gradient std dev = 0.338149121 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 12.96680 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406365 0.675043 -0.348941 2 1 0 3.283389 1.273566 -0.066419 3 1 0 1.519913 1.262666 -0.630527 4 6 0 2.412902 -0.651045 -0.349060 5 1 0 1.532286 -1.247329 -0.630750 6 1 0 3.295783 -1.240944 -0.066643 7 6 0 -0.843121 1.499592 0.501665 8 1 0 -0.032741 1.106954 1.130423 9 1 0 -0.904778 2.594611 0.455647 10 6 0 -1.696342 0.716194 -0.162511 11 1 0 -2.492810 1.170252 -0.779874 12 6 0 -1.688973 -0.733346 -0.162087 13 1 0 -2.480877 -1.195840 -0.779058 14 6 0 -0.827724 -1.507638 0.502405 15 1 0 -0.021270 -1.106411 1.130790 16 1 0 -0.878250 -2.603254 0.457037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098736 0.000000 3 H 1.100177 1.851536 0.000000 4 C 1.326104 2.131141 2.130479 0.000000 5 H 2.130480 3.120857 2.510026 1.100177 0.000000 6 H 2.131141 2.514541 3.120856 1.098736 1.851535 7 C 3.458695 4.171558 2.630954 3.993827 3.804011 8 H 2.885188 3.529435 2.352855 3.355682 3.330719 9 H 3.910982 4.422495 2.972033 4.710503 4.677611 10 C 4.107147 5.011748 3.295750 4.334746 3.807717 11 H 4.942960 5.821011 4.016565 5.250594 4.697695 12 C 4.334774 5.362950 3.807946 4.106958 3.295502 13 H 5.250747 6.311307 4.698153 4.942749 4.016233 14 C 3.993522 4.995989 3.803882 3.458381 2.630864 15 H 3.355085 4.244805 3.330166 2.884875 2.352959 16 H 4.710152 5.711653 4.677533 3.910574 2.971951 6 7 8 9 10 6 H 0.000000 7 C 4.996403 0.000000 8 H 4.245547 1.098279 0.000000 9 H 5.712179 1.097719 1.851728 0.000000 10 C 5.362919 1.335226 2.142881 2.130057 0.000000 11 H 6.311132 2.114777 3.115314 2.465189 1.105290 12 C 5.011443 2.478314 2.792918 3.474457 1.449559 13 H 5.820600 3.404093 3.865534 4.286736 2.156734 14 C 4.171121 3.007269 2.804014 4.103239 2.478314 15 H 3.529134 2.804013 2.213395 3.864450 2.792917 16 H 4.421842 4.103239 3.864451 5.197933 3.474457 11 12 13 14 15 11 H 0.000000 12 C 2.156734 0.000000 13 H 2.366122 1.105290 0.000000 14 C 3.404093 1.335226 2.114777 0.000000 15 H 3.865533 2.142882 3.115315 1.098280 0.000000 16 H 4.286736 2.130057 2.465190 1.097719 1.851728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3858845 1.8043930 1.3650519 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8887078205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000287 0.000001 0.000015 Rot= 1.000000 0.000001 -0.000139 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) = 0.750992231670E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-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=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.19D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.11D-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 0.000488080 0.000283126 -0.000046137 2 1 -0.000269252 -0.000163889 -0.000196383 3 1 0.000348633 -0.000157993 0.000186786 4 6 0.000491337 -0.000278191 -0.000046158 5 1 0.000347065 0.000161274 0.000186792 6 1 -0.000270841 0.000161385 -0.000196373 7 6 -0.000271542 -0.000005456 0.000051626 8 1 -0.000028557 -0.000000047 0.000008469 9 1 -0.000021653 -0.000000503 0.000003515 10 6 -0.000231141 -0.000000243 -0.000003803 11 1 -0.000014278 -0.000000393 -0.000004162 12 6 -0.000231489 -0.000001987 -0.000003527 13 1 -0.000014408 0.000000246 -0.000004102 14 6 -0.000271766 0.000002637 0.000051488 15 1 -0.000028462 -0.000000234 0.000008431 16 1 -0.000021724 0.000000269 0.000003538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491337 RMS 0.000179307 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 = 0.000000521 at pt 21 Maximum DWI gradient std dev = 0.374026993 at pt 100 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 13.21616 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.423157 0.675122 -0.350782 2 1 0 3.310361 1.273772 -0.102250 3 1 0 1.526448 1.262566 -0.598498 4 6 0 2.429709 -0.650955 -0.350901 5 1 0 1.538850 -1.247189 -0.598722 6 1 0 3.322786 -1.240853 -0.102474 7 6 0 -0.852716 1.499445 0.503821 8 1 0 -0.044794 1.106714 1.135628 9 1 0 -0.913872 2.594473 0.457377 10 6 0 -1.704094 0.716160 -0.162850 11 1 0 -2.498539 1.170285 -0.782767 12 6 0 -1.696738 -0.733387 -0.162416 13 1 0 -2.486643 -1.195924 -0.781913 14 6 0 -0.837326 -1.507589 0.504557 15 1 0 -0.033304 -1.106297 1.135961 16 1 0 -0.887369 -2.603209 0.458779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098763 0.000000 3 H 1.100245 1.851684 0.000000 4 C 1.326093 2.131185 2.130434 0.000000 5 H 2.130434 3.120894 2.509785 1.100245 0.000000 6 H 2.131185 2.514655 3.120893 1.098764 1.851683 7 C 3.484422 4.213011 2.632802 4.016103 3.805153 8 H 2.913154 3.580128 2.345269 3.379694 3.325170 9 H 3.933547 4.461119 2.973889 4.729234 4.678628 10 C 4.131731 5.045728 3.305262 4.358061 3.815942 11 H 4.965369 5.849541 4.030260 5.271722 4.709412 12 C 4.358086 5.394752 3.816140 4.131572 3.305054 13 H 5.271890 6.337712 4.709853 4.965207 4.029985 14 C 4.015791 5.030655 3.804986 3.484128 2.632726 15 H 3.379062 4.286956 3.324558 2.912821 2.345346 16 H 4.728893 5.741661 4.678522 3.933178 2.973826 6 7 8 9 10 6 H 0.000000 7 C 5.031068 0.000000 8 H 4.287722 1.098252 0.000000 9 H 5.742163 1.097718 1.851688 0.000000 10 C 5.394726 1.335226 2.142862 2.130069 0.000000 11 H 6.337524 2.114802 3.115309 2.465247 1.105291 12 C 5.045467 2.478262 2.792814 3.474432 1.449566 13 H 5.849198 3.404092 3.865454 4.286790 2.156778 14 C 4.212620 3.007073 2.803736 4.103048 2.478261 15 H 3.579828 2.803735 2.213041 3.864140 2.792813 16 H 4.460541 4.103048 3.864141 5.197751 3.474432 11 12 13 14 15 11 H 0.000000 12 C 2.156778 0.000000 13 H 2.366239 1.105291 0.000000 14 C 3.404092 1.335226 2.114802 0.000000 15 H 3.865453 2.142862 3.115309 1.098252 0.000000 16 H 4.286789 2.130069 2.465247 1.097718 1.851689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3867512 1.7820281 1.3521953 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7219538453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000269 0.000001 0.000025 Rot= 1.000000 0.000001 -0.000133 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) = 0.750218195449E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.45D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.19D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.09D-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 0.000450771 0.000301525 -0.000046640 2 1 -0.000302780 -0.000174871 -0.000189164 3 1 0.000375890 -0.000168557 0.000179604 4 6 0.000454239 -0.000296982 -0.000046688 5 1 0.000374200 0.000172100 0.000179607 6 1 -0.000304492 0.000172039 -0.000189158 7 6 -0.000260527 -0.000007127 0.000060563 8 1 -0.000029986 0.000000471 0.000009024 9 1 -0.000020638 -0.000000595 0.000004344 10 6 -0.000202950 0.000001582 -0.000012521 11 1 -0.000009493 -0.000000852 -0.000005285 12 6 -0.000203276 -0.000003514 -0.000012244 13 1 -0.000009647 0.000000741 -0.000005240 14 6 -0.000260741 0.000004425 0.000060429 15 1 -0.000029861 -0.000000755 0.000009002 16 1 -0.000020709 0.000000371 0.000004366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454239 RMS 0.000179244 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 = 0.000000567 at pt 23 Maximum DWI gradient std dev = 0.412678088 at pt 106 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 13.46552 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.439598 0.675200 -0.352749 2 1 0 3.335918 1.273981 -0.139650 3 1 0 1.533668 1.262455 -0.565150 4 6 0 2.446167 -0.650868 -0.352869 5 1 0 1.546101 -1.247033 -0.565376 6 1 0 3.348376 -1.240779 -0.139878 7 6 0 -0.862441 1.499300 0.506432 8 1 0 -0.057534 1.106477 1.141975 9 1 0 -0.923078 2.594338 0.459544 10 6 0 -1.711331 0.716128 -0.163539 11 1 0 -2.503169 1.170323 -0.786735 12 6 0 -1.703987 -0.733426 -0.163094 13 1 0 -2.491313 -1.196003 -0.785840 14 6 0 -0.847056 -1.507543 0.507164 15 1 0 -0.046023 -1.106192 1.142273 16 1 0 -0.896602 -2.603168 0.460959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098790 0.000000 3 H 1.100314 1.851833 0.000000 4 C 1.326085 2.131235 2.130381 0.000000 5 H 2.130382 3.120929 2.509519 1.100314 0.000000 6 H 2.131236 2.514791 3.120929 1.098790 1.851832 7 C 3.510099 4.253752 2.635474 4.038380 3.806862 8 H 2.942086 3.631272 2.338916 3.404606 3.320498 9 H 3.956071 4.499046 2.976493 4.747967 4.680111 10 C 4.155440 5.078040 3.315084 4.380561 3.824440 11 H 4.986424 5.875746 4.043963 5.291587 4.721143 12 C 4.380581 5.425023 3.824605 4.155311 3.314921 13 H 5.291771 6.361996 4.721566 4.986315 4.043750 14 C 4.038058 5.064831 3.806651 3.509824 2.635414 15 H 3.403933 4.329674 3.319820 2.941731 2.338966 16 H 4.747635 5.771242 4.679973 3.955741 2.976451 6 7 8 9 10 6 H 0.000000 7 C 5.065247 0.000000 8 H 4.330471 1.098225 0.000000 9 H 5.771719 1.097717 1.851650 0.000000 10 C 5.425005 1.335228 2.142845 2.130081 0.000000 11 H 6.361793 2.114827 3.115305 2.465303 1.105292 12 C 5.077826 2.478212 2.792715 3.474408 1.449573 13 H 5.875477 3.404093 3.865380 4.286844 2.156821 14 C 4.253407 3.006883 2.803468 4.102862 2.478211 15 H 3.630973 2.803466 2.212699 3.863841 2.792713 16 H 4.498549 4.102862 3.863843 5.197573 3.474408 11 12 13 14 15 11 H 0.000000 12 C 2.156821 0.000000 13 H 2.366356 1.105292 0.000000 14 C 3.404093 1.335228 2.114827 0.000000 15 H 3.865379 2.142845 3.115305 1.098226 0.000000 16 H 4.286843 2.130082 2.465304 1.097717 1.851650 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3864970 1.7604878 1.3398418 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5580715750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000252 0.000001 0.000035 Rot= 1.000000 0.000001 -0.000128 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) = 0.749489024290E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.47D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.20D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.07D-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 0.000412451 0.000320130 -0.000045979 2 1 -0.000336965 -0.000186044 -0.000178875 3 1 0.000403559 -0.000179197 0.000169516 4 6 0.000416136 -0.000315986 -0.000046053 5 1 0.000401744 0.000183008 0.000169517 6 1 -0.000338804 0.000182873 -0.000178872 7 6 -0.000247810 -0.000009411 0.000066352 8 1 -0.000031314 0.000001070 0.000008703 9 1 -0.000019481 -0.000000711 0.000004978 10 6 -0.000175467 0.000003951 -0.000019175 11 1 -0.000004683 -0.000001432 -0.000005580 12 6 -0.000175765 -0.000005591 -0.000018901 13 1 -0.000004865 0.000001358 -0.000005557 14 6 -0.000248026 0.000006838 0.000066223 15 1 -0.000031157 -0.000001356 0.000008706 16 1 -0.000019551 0.000000499 0.000004996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416136 RMS 0.000179982 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 = 0.000000611 at pt 25 Maximum DWI gradient std dev = 0.454101798 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 13.71487 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455666 0.675276 -0.354822 2 1 0 3.359886 1.274194 -0.178531 3 1 0 1.541703 1.262334 -0.530534 4 6 0 2.462254 -0.650785 -0.354944 5 1 0 1.554170 -1.246863 -0.530765 6 1 0 3.372380 -1.240721 -0.178762 7 6 0 -0.872266 1.499158 0.509457 8 1 0 -0.070885 1.106244 1.149340 9 1 0 -0.932378 2.594204 0.462120 10 6 0 -1.718060 0.716099 -0.164555 11 1 0 -2.506748 1.170365 -0.791683 12 6 0 -1.710730 -0.733462 -0.164098 13 1 0 -2.494934 -1.196077 -0.790746 14 6 0 -0.856886 -1.507501 0.510184 15 1 0 -0.059350 -1.106096 1.149601 16 1 0 -0.905928 -2.603129 0.463548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098815 0.000000 3 H 1.100382 1.851982 0.000000 4 C 1.326077 2.131292 2.130321 0.000000 5 H 2.130322 3.120962 2.509228 1.100381 0.000000 6 H 2.131293 2.514946 3.120962 1.098815 1.851980 7 C 3.535659 4.293605 2.639112 4.060599 3.809237 8 H 2.971817 3.682613 2.333834 3.430279 3.316726 9 H 3.978507 4.536121 2.979986 4.766662 4.682151 10 C 4.178260 5.108542 3.325413 4.402232 3.833382 11 H 5.006148 5.899503 4.057908 5.310208 4.733088 12 C 4.402247 5.453626 3.833510 4.178164 3.325297 13 H 5.310407 6.384039 4.733490 5.006094 4.057759 14 C 4.060265 5.098364 3.808977 3.535406 2.639072 15 H 3.429560 4.372744 3.315975 2.971439 2.333858 16 H 4.766338 5.800264 4.681976 3.978219 2.979966 6 7 8 9 10 6 H 0.000000 7 C 5.098784 0.000000 8 H 4.373577 1.098200 0.000000 9 H 5.800718 1.097716 1.851612 0.000000 10 C 5.453616 1.335231 2.142830 2.130094 0.000000 11 H 6.383820 2.114853 3.115303 2.465357 1.105294 12 C 5.108379 2.478163 2.792621 3.474384 1.449579 13 H 5.899312 3.404096 3.865311 4.286897 2.156864 14 C 4.293310 3.006698 2.803209 4.102681 2.478162 15 H 3.682315 2.803207 2.212371 3.863552 2.792619 16 H 4.535707 4.102682 3.863555 5.197400 3.474384 11 12 13 14 15 11 H 0.000000 12 C 2.156864 0.000000 13 H 2.366471 1.105294 0.000000 14 C 3.404095 1.335231 2.114853 0.000000 15 H 3.865309 2.142830 3.115303 1.098200 0.000000 16 H 4.286896 2.130094 2.465358 1.097716 1.851612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3851473 1.7397715 1.3279909 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3971554094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000235 0.000001 0.000044 Rot= 1.000000 0.000001 -0.000124 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) = 0.748807542821E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.48D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.20D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.07D-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 0.000372903 0.000338415 -0.000044082 2 1 -0.000371001 -0.000197102 -0.000165030 3 1 0.000430792 -0.000189606 0.000156063 4 6 0.000376791 -0.000334680 -0.000044180 5 1 0.000428858 0.000193689 0.000156066 6 1 -0.000372963 0.000193589 -0.000165026 7 6 -0.000232956 -0.000012097 0.000068708 8 1 -0.000032313 0.000001704 0.000007574 9 1 -0.000018156 -0.000000840 0.000005379 10 6 -0.000148932 0.000006698 -0.000023574 11 1 -0.000000043 -0.000002085 -0.000005085 12 6 -0.000149199 -0.000008054 -0.000023305 13 1 -0.000000250 0.000002048 -0.000005080 14 6 -0.000233176 0.000009671 0.000068582 15 1 -0.000032127 -0.000001991 0.000007594 16 1 -0.000018228 0.000000641 0.000005397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430792 RMS 0.000181292 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 = 0.000000653 at pt 25 Maximum DWI gradient std dev = 0.497842847 at pt 120 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455227 0.675274 -0.354679 2 1 0 3.359117 1.274179 -0.180643 3 1 0 1.541616 1.262337 -0.528208 4 6 0 2.461815 -0.650787 -0.354802 5 1 0 1.554083 -1.246868 -0.528439 6 1 0 3.371611 -1.240713 -0.180874 7 6 0 -0.872042 1.499161 0.509379 8 1 0 -0.070719 1.106241 1.149311 9 1 0 -0.932116 2.594207 0.462004 10 6 0 -1.717831 0.716100 -0.164618 11 1 0 -2.506495 1.170366 -0.791757 12 6 0 -1.710501 -0.733461 -0.164162 13 1 0 -2.494679 -1.196075 -0.790822 14 6 0 -0.856662 -1.507501 0.510106 15 1 0 -0.059185 -1.106091 1.149574 16 1 0 -0.905665 -2.603129 0.463431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098176 0.000000 3 H 1.099746 1.850473 0.000000 4 C 1.326078 2.130956 2.129995 0.000000 5 H 2.129996 3.120061 2.509236 1.099745 0.000000 6 H 2.130956 2.514923 3.120061 1.098176 1.850472 7 C 3.534983 4.292953 2.637881 4.060011 3.808388 8 H 2.971216 3.682493 2.331964 3.429757 3.315410 9 H 3.977860 4.535432 2.978883 4.766123 4.681455 10 C 4.177584 5.107554 3.324841 4.401590 3.832888 11 H 5.005481 5.898274 4.057723 5.309579 4.732932 12 C 4.401605 5.452697 3.833015 4.177487 3.324724 13 H 5.309778 6.382899 4.733332 5.005426 4.057573 14 C 4.059677 5.097810 3.808128 3.534730 2.637839 15 H 3.429039 4.372636 3.314659 2.970840 2.331990 16 H 4.765798 5.799716 4.681277 3.977570 2.978861 6 7 8 9 10 6 H 0.000000 7 C 5.098230 0.000000 8 H 4.373467 1.098188 0.000000 9 H 5.800169 1.097715 1.851604 0.000000 10 C 5.452688 1.335222 2.142802 2.130092 0.000000 11 H 6.382680 2.114828 3.115262 2.465342 1.105283 12 C 5.107391 2.478159 2.792597 3.474384 1.449580 13 H 5.898083 3.404082 3.865276 4.286889 2.156858 14 C 4.292659 3.006702 2.803202 4.102685 2.478158 15 H 3.682197 2.803199 2.212362 3.863544 2.792596 16 H 4.535019 4.102685 3.863546 5.197403 3.474383 11 12 13 14 15 11 H 0.000000 12 C 2.156858 0.000000 13 H 2.366470 1.105283 0.000000 14 C 3.404081 1.335222 2.114828 0.000000 15 H 3.865274 2.142802 3.115263 1.098189 0.000000 16 H 4.286888 2.130092 2.465343 1.097715 1.851605 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3853656 1.7403817 1.3283256 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4061997031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000007 0.000000 0.000001 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) = 0.748793972959E-01 A.U. after 8 cycles NFock= 7 Conv=0.75D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377152 0.000002642 -0.000049782 2 1 0.000044615 -0.000000163 -0.000081403 3 1 0.000018414 -0.000000753 0.000072701 4 6 0.000377617 0.000001112 -0.000049848 5 1 0.000018478 0.000000873 0.000072689 6 1 0.000044682 0.000000671 -0.000081414 7 6 -0.000234446 -0.000003353 0.000076144 8 1 -0.000027267 -0.000000462 0.000015639 9 1 -0.000018620 -0.000000265 0.000005485 10 6 -0.000153793 -0.000000664 -0.000028033 11 1 -0.000006079 0.000000085 -0.000010813 12 6 -0.000154127 -0.000000829 -0.000027751 13 1 -0.000006174 -0.000000137 -0.000010717 14 6 -0.000234564 0.000000984 0.000076030 15 1 -0.000027208 0.000000184 0.000015552 16 1 -0.000018679 0.000000077 0.000005521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377617 RMS 0.000101230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000133 Magnitude of corrector gradient = 0.0007029375 Magnitude of analytic gradient = 0.0007013395 Magnitude of difference = 0.0000055727 Angle between gradients (degrees)= 0.4356 Pt 56 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000807 at pt 95 Maximum DWI gradient std dev = 0.794738796 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 13.96420 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.471331 0.675351 -0.356941 2 1 0 3.382105 1.274408 -0.218913 3 1 0 1.550659 1.262208 -0.494523 4 6 0 2.477939 -0.650704 -0.357067 5 1 0 1.563163 -1.246682 -0.494762 6 1 0 3.394638 -1.240681 -0.219151 7 6 0 -0.882132 1.499019 0.512798 8 1 0 -0.084701 1.106015 1.157499 9 1 0 -0.941720 2.594074 0.465018 10 6 0 -1.724314 0.716071 -0.165858 11 1 0 -2.509392 1.170411 -0.797448 12 6 0 -1.716999 -0.733495 -0.165388 13 1 0 -2.497628 -1.196145 -0.796460 14 6 0 -0.866758 -1.507461 0.513520 15 1 0 -0.073135 -1.106008 1.157716 16 1 0 -0.915299 -2.603092 0.466464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098831 0.000000 3 H 1.100440 1.852108 0.000000 4 C 1.326071 2.131351 2.130252 0.000000 5 H 2.130253 3.120984 2.508922 1.100439 0.000000 6 H 2.131351 2.515119 3.120984 1.098831 1.852106 7 C 3.560982 4.332386 2.643719 4.082653 3.812286 8 H 3.002049 3.733846 2.329802 3.456457 3.313700 9 H 4.000754 4.572170 2.984383 4.785235 4.684765 10 C 4.200191 5.137126 3.336425 4.423072 3.842926 11 H 5.024613 5.920748 4.072371 5.327651 4.745488 12 C 4.423082 5.480456 3.843014 4.200131 3.336362 13 H 5.327872 6.403783 4.745871 5.024623 4.072296 14 C 4.082304 5.131090 3.811971 3.560752 2.643701 15 H 3.455682 4.415900 3.312862 3.001641 2.329795 16 H 4.784919 5.828587 4.684549 4.000511 2.984389 6 7 8 9 10 6 H 0.000000 7 C 5.131517 0.000000 8 H 4.416780 1.098175 0.000000 9 H 5.829016 1.097715 1.851575 0.000000 10 C 5.480455 1.335234 2.142816 2.130106 0.000000 11 H 6.403543 2.114876 3.115300 2.465407 1.105296 12 C 5.137019 2.478116 2.792530 3.474361 1.449585 13 H 5.920647 3.404099 3.865244 4.286949 2.156906 14 C 4.332144 3.006520 2.802959 4.102506 2.478115 15 H 3.733544 2.802956 2.212054 3.863272 2.792528 16 H 4.571848 4.102507 3.863276 5.197233 3.474361 11 12 13 14 15 11 H 0.000000 12 C 2.156906 0.000000 13 H 2.366585 1.105295 0.000000 14 C 3.404098 1.335234 2.114876 0.000000 15 H 3.865242 2.142815 3.115299 1.098175 0.000000 16 H 4.286948 2.130106 2.465408 1.097715 1.851575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3828251 1.7198953 1.3166437 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2396714146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000225 0.000001 0.000050 Rot= 1.000000 0.000001 -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) = 0.748177486759E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.50D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.20D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-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 0.000332580 0.000352875 -0.000041505 2 1 -0.000399525 -0.000205843 -0.000146167 3 1 0.000452457 -0.000197787 0.000137785 4 6 0.000336659 -0.000349550 -0.000041638 5 1 0.000450414 0.000202074 0.000137787 6 1 -0.000401594 0.000202052 -0.000146165 7 6 -0.000216154 -0.000014598 0.000068332 8 1 -0.000032597 0.000002230 0.000006122 9 1 -0.000016699 -0.000000940 0.000005552 10 6 -0.000123797 0.000009331 -0.000025983 11 1 0.000004043 -0.000002684 -0.000004172 12 6 -0.000124057 -0.000010398 -0.000025706 13 1 0.000003789 0.000002667 -0.000004202 14 6 -0.000216388 0.000012320 0.000068213 15 1 -0.000032360 -0.000002501 0.000006186 16 1 -0.000016771 0.000000753 0.000005561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452457 RMS 0.000181707 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 = 0.000000759 at pt 34 Maximum DWI gradient std dev = 0.518320949 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.470860 0.675349 -0.356772 2 1 0 3.381188 1.274390 -0.221058 3 1 0 1.550652 1.262212 -0.492112 4 6 0 2.477467 -0.650706 -0.356898 5 1 0 1.563156 -1.246688 -0.492351 6 1 0 3.393721 -1.240671 -0.221297 7 6 0 -0.881880 1.499022 0.512690 8 1 0 -0.084483 1.106011 1.157403 9 1 0 -0.941432 2.594076 0.464876 10 6 0 -1.724079 0.716073 -0.165918 11 1 0 -2.509155 1.170412 -0.797486 12 6 0 -1.716764 -0.733494 -0.165448 13 1 0 -2.497388 -1.196143 -0.796501 14 6 0 -0.866505 -1.507461 0.513412 15 1 0 -0.072920 -1.106002 1.157624 16 1 0 -0.915010 -2.603091 0.466320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098165 0.000000 3 H 1.099776 1.850535 0.000000 4 C 1.326072 2.131000 2.129913 0.000000 5 H 2.129914 3.120044 2.508931 1.099776 0.000000 6 H 2.131000 2.515093 3.120043 1.098165 1.850534 7 C 3.560234 4.331581 2.642522 4.082001 3.811460 8 H 3.001328 3.733548 2.327867 3.455828 3.312339 9 H 4.000044 4.571337 2.983315 4.784642 4.684091 10 C 4.199476 5.136002 3.335946 4.422392 3.842512 11 H 5.023929 5.919394 4.072311 5.327006 4.745439 12 C 4.422401 5.479398 3.842598 4.199414 3.335882 13 H 5.327225 6.402525 4.745818 5.023936 4.072232 14 C 4.081652 5.130404 3.811145 3.560003 2.642502 15 H 3.455057 4.415642 3.311503 3.000924 2.327864 16 H 4.784324 5.827921 4.683872 3.999799 2.983318 6 7 8 9 10 6 H 0.000000 7 C 5.130831 0.000000 8 H 4.416518 1.098160 0.000000 9 H 5.828350 1.097714 1.851565 0.000000 10 C 5.479397 1.335222 2.142780 2.130102 0.000000 11 H 6.402285 2.114845 3.115248 2.465387 1.105281 12 C 5.135894 2.478110 2.792500 3.474359 1.449585 13 H 5.919291 3.404080 3.865200 4.286937 2.156899 14 C 4.331340 3.006523 2.802949 4.102508 2.478109 15 H 3.733250 2.802946 2.212043 3.863261 2.792498 16 H 4.571014 4.102509 3.863264 5.197234 3.474358 11 12 13 14 15 11 H 0.000000 12 C 2.156898 0.000000 13 H 2.366584 1.105281 0.000000 14 C 3.404079 1.335222 2.114845 0.000000 15 H 3.865198 2.142780 3.115249 1.098161 0.000000 16 H 4.286936 2.130102 2.465388 1.097714 1.851565 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3830711 1.7205435 1.3170009 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2492349047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000007 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748162930293E-01 A.U. after 8 cycles NFock= 7 Conv=0.87D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000336957 0.000002929 -0.000047050 2 1 0.000036795 -0.000000489 -0.000077372 3 1 0.000019302 -0.000000927 0.000069113 4 6 0.000337436 0.000000412 -0.000047140 5 1 0.000019365 0.000001053 0.000069097 6 1 0.000036860 0.000000919 -0.000077387 7 6 -0.000216130 -0.000003265 0.000076824 8 1 -0.000025616 -0.000000540 0.000015980 9 1 -0.000017190 0.000000136 0.000005635 10 6 -0.000130344 -0.000000554 -0.000031802 11 1 -0.000003815 0.000000079 -0.000011379 12 6 -0.000130683 -0.000000706 -0.000031513 13 1 -0.000003909 -0.000000110 -0.000011285 14 6 -0.000216227 0.000001093 0.000076711 15 1 -0.000025556 0.000000280 0.000015896 16 1 -0.000017244 -0.000000310 0.000005672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337436 RMS 0.000091394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000152 Magnitude of corrector gradient = 0.0006350188 Magnitude of analytic gradient = 0.0006331950 Magnitude of difference = 0.0000061740 Angle between gradients (degrees)= 0.5330 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000818 at pt 128 Maximum DWI gradient std dev = 0.857042735 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 14.21353 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486644 0.675424 -0.359119 2 1 0 3.402440 1.274621 -0.260401 3 1 0 1.560766 1.262075 -0.457529 4 6 0 2.493274 -0.650625 -0.359251 5 1 0 1.573311 -1.246487 -0.457778 6 1 0 3.415017 -1.240654 -0.260649 7 6 0 -0.892057 1.498883 0.516443 8 1 0 -0.098950 1.105792 1.166363 9 1 0 -0.951140 2.593946 0.468247 10 6 0 -1.730125 0.716046 -0.167419 11 1 0 -2.511165 1.170460 -0.803947 12 6 0 -1.722828 -0.733526 -0.166934 13 1 0 -2.499455 -1.196207 -0.802904 14 6 0 -0.876686 -1.507425 0.517160 15 1 0 -0.087350 -1.105930 1.166534 16 1 0 -0.924750 -2.603059 0.469710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098847 0.000000 3 H 1.100497 1.852236 0.000000 4 C 1.326066 2.131414 2.130176 0.000000 5 H 2.130177 3.121002 2.508593 1.100496 0.000000 6 H 2.131415 2.515306 3.121003 1.098847 1.852235 7 C 3.586128 4.369952 2.649725 4.104594 3.816308 8 H 3.032756 3.784691 2.327253 3.483120 3.311723 9 H 4.022886 4.607082 2.990086 4.803746 4.688208 10 C 4.221320 5.163708 3.348474 4.443162 3.853380 11 H 5.041926 5.939445 4.087666 5.344016 4.758614 12 C 4.443166 5.505430 3.853421 4.221300 3.348470 13 H 5.344261 6.421188 4.758973 5.042006 4.087671 14 C 4.104227 5.162877 3.815930 3.585922 2.649732 15 H 3.482281 4.458901 3.310787 3.032316 2.327217 16 H 4.803438 5.856111 4.687944 4.022694 2.990122 6 7 8 9 10 6 H 0.000000 7 C 5.163315 0.000000 8 H 4.459836 1.098151 0.000000 9 H 5.856515 1.097714 1.851539 0.000000 10 C 5.505439 1.335238 2.142805 2.130117 0.000000 11 H 6.420924 2.114900 3.115299 2.465454 1.105297 12 C 5.163662 2.478071 2.792446 3.474338 1.449590 13 H 5.939443 3.404103 3.865183 4.286999 2.156947 14 C 4.369768 3.006347 2.802721 4.102338 2.478070 15 H 3.784386 2.802717 2.211752 3.863006 2.792443 16 H 4.606859 4.102338 3.863010 5.197072 3.474337 11 12 13 14 15 11 H 0.000000 12 C 2.156947 0.000000 13 H 2.366696 1.105297 0.000000 14 C 3.404102 1.335238 2.114900 0.000000 15 H 3.865181 2.142804 3.115298 1.098152 0.000000 16 H 4.286998 2.130117 2.465456 1.097714 1.851539 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3795013 1.7007652 1.3057511 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0846454559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000210 0.000001 0.000057 Rot= 1.000000 0.000001 -0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747605026858E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.19D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.76D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-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 0.000290577 0.000367331 -0.000037402 2 1 -0.000428296 -0.000214747 -0.000124027 3 1 0.000473981 -0.000205963 0.000116465 4 6 0.000294839 -0.000364434 -0.000037559 5 1 0.000471834 0.000210464 0.000116471 6 1 -0.000430477 0.000210668 -0.000124023 7 6 -0.000196315 -0.000017324 0.000063831 8 1 -0.000032321 0.000002777 0.000003791 9 1 -0.000015007 -0.000001051 0.000005432 10 6 -0.000100039 0.000012209 -0.000025721 11 1 0.000007743 -0.000003330 -0.000002398 12 6 -0.000100277 -0.000013011 -0.000025447 13 1 0.000007452 0.000003335 -0.000002454 14 6 -0.000196563 0.000015227 0.000063718 15 1 -0.000032047 -0.000003032 0.000003883 16 1 -0.000015082 0.000000880 0.000005439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473981 RMS 0.000182767 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 = 0.000000675 at pt 32 Maximum DWI gradient std dev = 0.576765368 at pt 167 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486100 0.675422 -0.358919 2 1 0 3.401348 1.274601 -0.262766 3 1 0 1.560790 1.262082 -0.454843 4 6 0 2.492730 -0.650629 -0.359050 5 1 0 1.573335 -1.246495 -0.455091 6 1 0 3.413924 -1.240644 -0.263014 7 6 0 -0.891757 1.498886 0.516304 8 1 0 -0.098670 1.105787 1.166213 9 1 0 -0.950801 2.593948 0.468071 10 6 0 -1.729865 0.716047 -0.167478 11 1 0 -2.510918 1.170461 -0.803957 12 6 0 -1.722566 -0.733524 -0.166995 13 1 0 -2.499204 -1.196206 -0.802919 14 6 0 -0.876387 -1.507424 0.517021 15 1 0 -0.087073 -1.105921 1.166388 16 1 0 -0.924410 -2.603058 0.469532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098153 0.000000 3 H 1.099805 1.850595 0.000000 4 C 1.326067 2.131048 2.129824 0.000000 5 H 2.129825 3.120024 2.508609 1.099804 0.000000 6 H 2.131048 2.515276 3.120023 1.098153 1.850594 7 C 3.585251 4.368982 2.648431 4.103829 3.815417 8 H 3.031877 3.784257 2.325093 3.482352 3.310205 9 H 4.022057 4.606083 2.988934 4.803052 4.687483 10 C 4.220504 5.162403 3.348005 4.442387 3.852976 11 H 5.041161 5.937896 4.087674 5.343295 4.758624 12 C 4.442390 5.504201 3.853015 4.220483 3.347999 13 H 5.343536 6.419748 4.758980 5.041238 4.087675 14 C 4.103462 5.162049 3.815038 3.585045 2.648437 15 H 3.481517 4.458525 3.309272 3.031441 2.325061 16 H 4.802742 5.855312 4.687216 4.021862 2.988966 6 7 8 9 10 6 H 0.000000 7 C 5.162485 0.000000 8 H 4.459456 1.098134 0.000000 9 H 5.855716 1.097713 1.851528 0.000000 10 C 5.504210 1.335222 2.142761 2.130111 0.000000 11 H 6.419486 2.114860 3.115236 2.465428 1.105279 12 C 5.162356 2.478063 2.792409 3.474335 1.449590 13 H 5.937892 3.404079 3.865129 4.286984 2.156938 14 C 4.368798 3.006350 2.802707 4.102340 2.478062 15 H 3.783956 2.802704 2.211739 3.862992 2.792406 16 H 4.605859 4.102340 3.862996 5.197073 3.474334 11 12 13 14 15 11 H 0.000000 12 C 2.156938 0.000000 13 H 2.366696 1.105279 0.000000 14 C 3.404078 1.335222 2.114860 0.000000 15 H 3.865126 2.142761 3.115236 1.098134 0.000000 16 H 4.286983 2.130111 2.465429 1.097713 1.851529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3797779 1.7014983 1.3061583 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0951861720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000008 0.000000 0.000000 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) = 0.747589087599E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295157 0.000002829 -0.000043157 2 1 0.000029214 -0.000000605 -0.000071763 3 1 0.000019985 -0.000001056 0.000064184 4 6 0.000295646 0.000000086 -0.000043265 5 1 0.000020050 0.000001186 0.000064166 6 1 0.000029281 0.000000961 -0.000071780 7 6 -0.000194560 -0.000002636 0.000074485 8 1 -0.000023860 -0.000000357 0.000015211 9 1 -0.000015507 -0.000000209 0.000005574 10 6 -0.000108453 -0.000000449 -0.000033254 11 1 -0.000002035 0.000000075 -0.000011323 12 6 -0.000108786 -0.000000593 -0.000032971 13 1 -0.000002129 -0.000000089 -0.000011230 14 6 -0.000194641 0.000000687 0.000074383 15 1 -0.000023799 0.000000116 0.000015131 16 1 -0.000015562 0.000000053 0.000005610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295646 RMS 0.000080925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000209 Magnitude of corrector gradient = 0.0005630192 Magnitude of analytic gradient = 0.0005606630 Magnitude of difference = 0.0000080127 Angle between gradients (degrees)= 0.7810 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000719 at pt 150 Maximum DWI gradient std dev = 0.929539643 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24930 NET REACTION COORDINATE UP TO THIS POINT = 14.46283 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.501616 0.675496 -0.361337 2 1 0 3.420789 1.274833 -0.302902 3 1 0 1.572154 1.261937 -0.419610 4 6 0 2.508273 -0.650550 -0.361475 5 1 0 1.584747 -1.246281 -0.419871 6 1 0 3.433417 -1.240641 -0.303162 7 6 0 -0.902012 1.498751 0.520326 8 1 0 -0.113526 1.105578 1.175757 9 1 0 -0.960621 2.593822 0.471749 10 6 0 -1.735541 0.716022 -0.169191 11 1 0 -2.512183 1.170511 -0.811025 12 6 0 -1.728262 -0.733554 -0.168690 13 1 0 -2.500534 -1.196264 -0.809921 14 6 0 -0.886645 -1.507393 0.521037 15 1 0 -0.101887 -1.105863 1.175876 16 1 0 -0.934265 -2.603030 0.473234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098862 0.000000 3 H 1.100550 1.852361 0.000000 4 C 1.326062 2.131482 2.130095 0.000000 5 H 2.130095 3.121017 2.508250 1.100549 0.000000 6 H 2.131482 2.515505 3.121018 1.098862 1.852359 7 C 3.611061 4.406183 2.657265 4.126392 3.821406 8 H 3.063756 3.834901 2.326190 3.510113 3.310801 9 H 4.044885 4.640751 2.997230 4.822181 4.692576 10 C 4.241705 5.188245 3.361781 4.462561 3.864943 11 H 5.058205 5.955604 4.104067 5.359415 4.772705 12 C 4.462556 5.528504 3.864930 4.241731 3.361846 13 H 5.359685 6.436261 4.773036 5.058365 4.104163 14 C 4.126003 5.193616 3.820955 3.610883 2.657304 15 H 3.509201 4.501527 3.309753 3.063281 2.326125 16 H 4.821879 5.882746 4.692257 4.044748 2.997303 6 7 8 9 10 6 H 0.000000 7 C 5.194068 0.000000 8 H 4.502527 1.098128 0.000000 9 H 5.883125 1.097713 1.851504 0.000000 10 C 5.528526 1.335241 2.142795 2.130126 0.000000 11 H 6.435971 2.114921 3.115297 2.465496 1.105298 12 C 5.188270 2.478027 2.792367 3.474315 1.449594 13 H 5.955715 3.404106 3.865127 4.287046 2.156986 14 C 4.406064 3.006184 2.802497 4.102178 2.478026 15 H 3.834591 2.802492 2.211472 3.862756 2.792364 16 H 4.640640 4.102178 3.862761 5.196918 3.474314 11 12 13 14 15 11 H 0.000000 12 C 2.156986 0.000000 13 H 2.366804 1.105298 0.000000 14 C 3.404105 1.335241 2.114920 0.000000 15 H 3.865124 2.142794 3.115296 1.098128 0.000000 16 H 4.287045 2.130126 2.465497 1.097713 1.851504 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3752595 1.6823408 1.2952844 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9318974367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000197 0.000001 0.000063 Rot= 1.000000 0.000001 -0.000101 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) = 0.747096406893E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 39 RMS=7.93D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.77D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-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 0.000247225 0.000381312 -0.000032049 2 1 -0.000455785 -0.000223444 -0.000098116 3 1 0.000493922 -0.000213810 0.000091618 4 6 0.000251661 -0.000378851 -0.000032231 5 1 0.000491676 0.000218520 0.000091629 6 1 -0.000458074 0.000219081 -0.000098107 7 6 -0.000173295 -0.000019676 0.000055698 8 1 -0.000031086 0.000003220 0.000000983 9 1 -0.000013088 -0.000001135 0.000005006 10 6 -0.000078199 0.000014811 -0.000023052 11 1 0.000010644 -0.000003895 -0.000000109 12 6 -0.000078424 -0.000015364 -0.000022774 13 1 0.000010312 0.000003914 -0.000000193 14 6 -0.000173553 0.000017785 0.000055583 15 1 -0.000030769 -0.000003451 0.000001101 16 1 -0.000013169 0.000000983 0.000005012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493922 RMS 0.000184253 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 = 0.000000830 at pt 42 Maximum DWI gradient std dev = 0.689972019 at pt 153 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500983 0.675493 -0.361098 2 1 0 3.419486 1.274810 -0.305547 3 1 0 1.572209 1.261949 -0.416574 4 6 0 2.507639 -0.650553 -0.361235 5 1 0 1.584802 -1.246293 -0.416835 6 1 0 3.432113 -1.240630 -0.305808 7 6 0 -0.901655 1.498754 0.520151 8 1 0 -0.113176 1.105572 1.175551 9 1 0 -0.960220 2.593824 0.471533 10 6 0 -1.735245 0.716024 -0.169253 11 1 0 -2.511919 1.170512 -0.811013 12 6 0 -1.727965 -0.733552 -0.168753 13 1 0 -2.500266 -1.196263 -0.809914 14 6 0 -0.886288 -1.507392 0.520862 15 1 0 -0.101539 -1.105853 1.175673 16 1 0 -0.933862 -2.603028 0.473016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098142 0.000000 3 H 1.099831 1.850655 0.000000 4 C 1.326063 2.131100 2.129731 0.000000 5 H 2.129732 3.120002 2.508274 1.099830 0.000000 6 H 2.131100 2.515472 3.120002 1.098142 1.850653 7 C 3.610028 4.405018 2.655849 4.125487 3.820431 8 H 3.062692 3.834318 2.323755 3.509181 3.309092 9 H 4.043908 4.639555 2.995968 4.821362 4.691784 10 C 4.240764 5.186721 3.361318 4.461665 3.864544 11 H 5.057336 5.953817 4.104150 5.358595 4.772782 12 C 4.461660 5.527069 3.864530 4.240788 3.361380 13 H 5.358862 6.434598 4.773110 5.057492 4.104241 14 C 4.125099 5.192619 3.819980 3.609849 2.655887 15 H 3.508273 4.501021 3.308046 3.062221 2.323693 16 H 4.821059 5.881788 4.691462 4.043769 2.996036 6 7 8 9 10 6 H 0.000000 7 C 5.193070 0.000000 8 H 4.502017 1.098108 0.000000 9 H 5.882167 1.097712 1.851491 0.000000 10 C 5.527091 1.335222 2.142745 2.130119 0.000000 11 H 6.434310 2.114873 3.115224 2.465464 1.105277 12 C 5.186745 2.478018 2.792325 3.474311 1.449595 13 H 5.953924 3.404078 3.865063 4.287028 2.156976 14 C 4.404899 3.006186 2.802481 4.102179 2.478016 15 H 3.834012 2.802476 2.211455 3.862740 2.792321 16 H 4.639443 4.102180 3.862744 5.196919 3.474310 11 12 13 14 15 11 H 0.000000 12 C 2.156975 0.000000 13 H 2.366804 1.105277 0.000000 14 C 3.404076 1.335222 2.114874 0.000000 15 H 3.865060 2.142744 3.115224 1.098109 0.000000 16 H 4.287027 2.130119 2.465465 1.097712 1.851492 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3755653 1.6831782 1.2957537 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9435760893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000010 0.000000 0.000000 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) = 0.747079003143E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252124 0.000003343 -0.000038012 2 1 0.000021190 -0.000001097 -0.000064524 3 1 0.000020763 -0.000001434 0.000057817 4 6 0.000252628 -0.000000861 -0.000038138 5 1 0.000020824 0.000001571 0.000057797 6 1 0.000021254 0.000001373 -0.000064544 7 6 -0.000170209 -0.000002232 0.000068452 8 1 -0.000021248 -0.000000293 0.000013896 9 1 -0.000013618 -0.000000177 0.000005213 10 6 -0.000088305 -0.000000341 -0.000032280 11 1 -0.000000763 0.000000061 -0.000010599 12 6 -0.000088648 -0.000000499 -0.000031985 13 1 -0.000000862 -0.000000064 -0.000010503 14 6 -0.000170274 0.000000529 0.000068348 15 1 -0.000021182 0.000000079 0.000013813 16 1 -0.000013673 0.000000041 0.000005250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252628 RMS 0.000069831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000294 Magnitude of corrector gradient = 0.0004868404 Magnitude of analytic gradient = 0.0004838056 Magnitude of difference = 0.0000106747 Angle between gradients (degrees)= 1.2082 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000871 at pt 164 Maximum DWI gradient std dev = 1.019182641 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24926 NET REACTION COORDINATE UP TO THIS POINT = 14.71209 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.516321 0.675567 -0.363570 2 1 0 3.437104 1.275042 -0.346128 3 1 0 1.585015 1.261798 -0.381004 4 6 0 2.523009 -0.650476 -0.363716 5 1 0 1.597665 -1.246068 -0.381283 6 1 0 3.449792 -1.240637 -0.346406 7 6 0 -0.911984 1.498626 0.524365 8 1 0 -0.128308 1.105377 1.185456 9 1 0 -0.970166 2.593703 0.475457 10 6 0 -1.740649 0.716000 -0.171112 11 1 0 -2.512635 1.170562 -0.818487 12 6 0 -1.733393 -0.733580 -0.170590 13 1 0 -2.501063 -1.196315 -0.817307 14 6 0 -0.896622 -1.507367 0.525070 15 1 0 -0.116617 -1.105812 1.185510 16 1 0 -0.943851 -2.603007 0.476968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098870 0.000000 3 H 1.100592 1.852465 0.000000 4 C 1.326059 2.131548 2.130005 0.000000 5 H 2.130005 3.121020 2.507898 1.100591 0.000000 6 H 2.131549 2.515711 3.121021 1.098871 1.852463 7 C 3.635812 4.440981 2.666605 4.148072 3.827777 8 H 3.094879 3.884160 2.326744 3.537292 3.311034 9 H 4.066793 4.673103 3.006068 4.840576 4.698042 10 C 4.261509 5.210785 3.376683 4.481420 3.877914 11 H 5.073694 5.969374 4.121947 5.374077 4.788091 12 C 4.481406 5.549722 3.877839 4.261591 3.376830 13 H 5.374380 6.449142 4.788393 5.073951 4.122155 14 C 4.147656 5.223213 3.827239 3.635667 2.666687 15 H 3.536286 4.543491 3.309848 3.094359 2.326645 16 H 4.840283 5.908427 4.697658 4.066724 3.006191 6 7 8 9 10 6 H 0.000000 7 C 5.223686 0.000000 8 H 4.544577 1.098105 0.000000 9 H 5.908777 1.097712 1.851469 0.000000 10 C 5.549759 1.335244 2.142786 2.130132 0.000000 11 H 6.448820 2.114937 3.115293 2.465529 1.105298 12 C 5.210894 2.477986 2.792297 3.474292 1.449598 13 H 5.969622 3.404109 3.865076 4.287087 2.157022 14 C 4.440937 3.006032 2.802293 4.102029 2.477985 15 H 3.883840 2.802287 2.211220 3.862529 2.792293 16 H 4.673124 4.102030 3.862535 5.196776 3.474291 11 12 13 14 15 11 H 0.000000 12 C 2.157022 0.000000 13 H 2.366906 1.105298 0.000000 14 C 3.404107 1.335243 2.114937 0.000000 15 H 3.865072 2.142785 3.115292 1.098105 0.000000 16 H 4.287086 2.130133 2.465530 1.097712 1.851470 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3702201 1.6645171 1.2851730 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7806969853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000188 0.000001 0.000066 Rot= 1.000000 0.000001 -0.000098 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) = 0.746658681985E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.06D-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 0.000202609 0.000391788 -0.000025521 2 1 -0.000477708 -0.000230109 -0.000068413 3 1 0.000508147 -0.000219657 0.000063247 4 6 0.000207212 -0.000389769 -0.000025739 5 1 0.000505803 0.000224504 0.000063265 6 1 -0.000480099 0.000225530 -0.000068398 7 6 -0.000146826 -0.000021267 0.000044089 8 1 -0.000028641 0.000003487 -0.000002049 9 1 -0.000010925 -0.000001174 0.000004256 10 6 -0.000058755 0.000016806 -0.000018104 11 1 0.000012469 -0.000004301 0.000002480 12 6 -0.000058993 -0.000017106 -0.000017817 13 1 0.000012067 0.000004308 0.000002346 14 6 -0.000147095 0.000019588 0.000043975 15 1 -0.000028253 -0.000003669 -0.000001877 16 1 -0.000011014 0.000001040 0.000004259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508147 RMS 0.000184935 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 = 0.000000833 at pt 48 Maximum DWI gradient std dev = 0.771368162 at pt 171 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515573 0.675563 -0.363282 2 1 0 3.435544 1.275016 -0.349142 3 1 0 1.585098 1.261815 -0.377512 4 6 0 2.522260 -0.650480 -0.363429 5 1 0 1.597747 -1.246085 -0.377790 6 1 0 3.448231 -1.240626 -0.349419 7 6 0 -0.911558 1.498629 0.524151 8 1 0 -0.127879 1.105370 1.185198 9 1 0 -0.969688 2.593706 0.475196 10 6 0 -1.740305 0.716002 -0.171184 11 1 0 -2.512338 1.170564 -0.818464 12 6 0 -1.733048 -0.733578 -0.170664 13 1 0 -2.500760 -1.196313 -0.817290 14 6 0 -0.896195 -1.507366 0.524856 15 1 0 -0.116193 -1.105800 1.185257 16 1 0 -0.943371 -2.603005 0.476704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098131 0.000000 3 H 1.099854 1.850711 0.000000 4 C 1.326059 2.131156 2.129635 0.000000 5 H 2.129635 3.119979 2.507932 1.099853 0.000000 6 H 2.131156 2.515675 3.119979 1.098131 1.850709 7 C 3.634584 4.439588 2.665027 4.146995 3.826691 8 H 3.093601 3.883422 2.323968 3.536169 3.309087 9 H 4.065632 4.671675 3.004659 4.839601 4.697159 10 C 4.260403 5.208990 3.376209 4.480367 3.877507 11 H 5.072682 5.967284 4.122104 5.373121 4.788234 12 C 4.480353 5.548031 3.877431 4.260482 3.376353 13 H 5.373420 6.447197 4.788532 5.072934 4.122305 14 C 4.146580 5.222019 3.826153 3.634438 2.665105 15 H 3.535169 4.542852 3.307906 3.093086 2.323874 16 H 4.839305 5.907281 4.696773 4.065560 3.004775 6 7 8 9 10 6 H 0.000000 7 C 5.222490 0.000000 8 H 4.543931 1.098083 0.000000 9 H 5.907631 1.097711 1.851456 0.000000 10 C 5.548069 1.335222 2.142730 2.130124 0.000000 11 H 6.446877 2.114885 3.115213 2.465493 1.105275 12 C 5.209098 2.477975 2.792249 3.474287 1.449598 13 H 5.967526 3.404077 3.865005 4.287067 2.157011 14 C 4.439543 3.006034 2.802275 4.102030 2.477974 15 H 3.883108 2.802270 2.211201 3.862510 2.792245 16 H 4.671693 4.102031 3.862516 5.196777 3.474286 11 12 13 14 15 11 H 0.000000 12 C 2.157010 0.000000 13 H 2.366906 1.105275 0.000000 14 C 3.404076 1.335222 2.114885 0.000000 15 H 3.865002 2.142730 3.115213 1.098084 0.000000 16 H 4.287066 2.130124 2.465495 1.097711 1.851457 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3705452 1.6654858 1.2857221 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7936986419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000011 0.000000 0.000000 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) = 0.746639978346E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207921 0.000004265 -0.000031696 2 1 0.000013097 -0.000001840 -0.000055471 3 1 0.000021422 -0.000002032 0.000049845 4 6 0.000208451 -0.000002223 -0.000031842 5 1 0.000021479 0.000002175 0.000049822 6 1 0.000013155 0.000002037 -0.000055494 7 6 -0.000142813 -0.000001800 0.000058907 8 1 -0.000018012 -0.000000221 0.000011860 9 1 -0.000011487 -0.000000142 0.000004562 10 6 -0.000070156 -0.000000233 -0.000028824 11 1 -0.000000041 0.000000042 -0.000009215 12 6 -0.000070516 -0.000000424 -0.000028514 13 1 -0.000000146 -0.000000038 -0.000009113 14 6 -0.000142868 0.000000370 0.000058801 15 1 -0.000017939 0.000000039 0.000011772 16 1 -0.000011545 0.000000028 0.000004601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208451 RMS 0.000058060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000424 Magnitude of corrector gradient = 0.0004061147 Magnitude of analytic gradient = 0.0004022515 Magnitude of difference = 0.0000146166 Angle between gradients (degrees)= 1.9984 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000947 at pt 190 Maximum DWI gradient std dev = 1.108868577 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24919 NET REACTION COORDINATE UP TO THIS POINT = 14.96128 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.530890 0.675637 -0.365787 2 1 0 3.451437 1.275249 -0.389648 3 1 0 1.599563 1.261661 -0.342083 4 6 0 2.537619 -0.650403 -0.365947 5 1 0 1.612288 -1.245853 -0.342387 6 1 0 3.464202 -1.240637 -0.389950 7 6 0 -0.921966 1.498507 0.528444 8 1 0 -0.143121 1.105194 1.195143 9 1 0 -0.979785 2.593591 0.479268 10 6 0 -1.745601 0.715978 -0.173090 11 1 0 -2.512830 1.170612 -0.826044 12 6 0 -1.738377 -0.733604 -0.172540 13 1 0 -2.501361 -1.196359 -0.824762 14 6 0 -0.906607 -1.507349 0.529140 15 1 0 -0.131360 -1.105781 1.195110 16 1 0 -0.953524 -2.602992 0.480815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098867 0.000000 3 H 1.100617 1.852535 0.000000 4 C 1.326057 2.131610 2.129908 0.000000 5 H 2.129907 3.121003 2.507547 1.100615 0.000000 6 H 2.131610 2.515919 3.121005 1.098868 1.852533 7 C 3.660462 4.474303 2.678062 4.169709 3.835662 8 H 3.125917 3.932089 2.329053 3.564475 3.312534 9 H 4.088705 4.704123 3.016901 4.859014 4.704816 10 C 4.281021 5.231528 3.393589 4.500018 3.892668 11 H 5.088807 5.981126 4.141773 5.388397 4.805187 12 C 4.499994 5.569272 3.892514 4.281176 3.393847 13 H 5.388745 6.460183 4.805456 5.089194 4.142130 14 C 4.169258 5.251625 3.835014 3.660359 2.678203 15 H 3.563345 4.584451 3.311168 3.125334 2.328910 16 H 4.858733 5.933139 4.704355 4.088727 3.017097 6 7 8 9 10 6 H 0.000000 7 C 5.252126 0.000000 8 H 4.585654 1.098081 0.000000 9 H 5.933454 1.097711 1.851434 0.000000 10 C 5.569329 1.335244 2.142777 2.130135 0.000000 11 H 6.459816 2.114948 3.115285 2.465550 1.105297 12 C 5.231747 2.477948 2.792235 3.474269 1.449600 13 H 5.981552 3.404109 3.865030 4.287121 2.157054 14 C 4.474353 3.005896 2.802116 4.101896 2.477947 15 H 3.931752 2.802109 2.211006 3.862332 2.792231 16 H 4.704312 4.101897 3.862339 5.196650 3.474268 11 12 13 14 15 11 H 0.000000 12 C 2.157054 0.000000 13 H 2.366999 1.105296 0.000000 14 C 3.404108 1.335244 2.114947 0.000000 15 H 3.865026 2.142775 3.115283 1.098081 0.000000 16 H 4.287120 2.130136 2.465552 1.097711 1.851435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3645882 1.6471225 1.2752985 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6298285773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000184 0.000001 0.000066 Rot= 1.000000 0.000001 -0.000095 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) = 0.746299280992E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.06D-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 0.000157054 0.000396245 -0.000017924 2 1 -0.000490433 -0.000233238 -0.000035789 3 1 0.000513151 -0.000222102 0.000032213 4 6 0.000161797 -0.000394671 -0.000018185 5 1 0.000510727 0.000226985 0.000032242 6 1 -0.000492906 0.000228544 -0.000035767 7 6 -0.000116666 -0.000021473 0.000029487 8 1 -0.000024640 0.000003473 -0.000004898 9 1 -0.000008507 -0.000001139 0.000003173 10 6 -0.000042350 0.000017644 -0.000011268 11 1 0.000012809 -0.000004420 0.000004990 12 6 -0.000042638 -0.000017693 -0.000010960 13 1 0.000012302 0.000004383 0.000004789 14 6 -0.000116938 0.000020016 0.000029372 15 1 -0.000024146 -0.000003577 -0.000004651 16 1 -0.000008615 0.000001024 0.000003176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513151 RMS 0.000183725 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 = 0.000000806 at pt 250 Maximum DWI gradient std dev = 0.870425232 at pt 318 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.529993 0.675632 -0.365440 2 1 0 3.449557 1.275219 -0.393161 3 1 0 1.599667 1.261684 -0.337979 4 6 0 2.536720 -0.650407 -0.365599 5 1 0 1.612390 -1.245876 -0.338282 6 1 0 3.462320 -1.240627 -0.393462 7 6 0 -0.921460 1.498511 0.528196 8 1 0 -0.142624 1.105186 1.194863 9 1 0 -0.979217 2.593595 0.478961 10 6 0 -1.745183 0.715980 -0.173189 11 1 0 -2.512456 1.170613 -0.826051 12 6 0 -1.737956 -0.733602 -0.172642 13 1 0 -2.500979 -1.196357 -0.824778 14 6 0 -0.906102 -1.507348 0.528893 15 1 0 -0.130868 -1.105767 1.194838 16 1 0 -0.952953 -2.602989 0.480505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098121 0.000000 3 H 1.099872 1.850763 0.000000 4 C 1.326057 2.131213 2.129537 0.000000 5 H 2.129537 3.119955 2.507593 1.099871 0.000000 6 H 2.131213 2.515879 3.119955 1.098122 1.850761 7 C 3.658995 4.472645 2.676271 4.168421 3.834428 8 H 3.124411 3.931221 2.325871 3.563150 3.310302 9 H 4.087316 4.702420 3.015298 4.857844 4.703812 10 C 4.279687 5.229384 3.393076 4.498748 3.892227 11 H 5.087580 5.978623 4.141988 5.387236 4.805382 12 C 4.498723 5.567251 3.892073 4.279838 3.393328 13 H 5.387581 6.457853 4.805647 5.087959 4.142335 14 C 4.167971 5.250202 3.833781 3.658891 2.676407 15 H 3.562027 4.583698 3.308944 3.123835 2.325733 16 H 4.857561 5.931769 4.703348 4.087332 3.015485 6 7 8 9 10 6 H 0.000000 7 C 5.250701 0.000000 8 H 4.584892 1.098060 0.000000 9 H 5.932085 1.097710 1.851422 0.000000 10 C 5.567308 1.335221 2.142719 2.130127 0.000000 11 H 6.457489 2.114893 3.115202 2.465513 1.105273 12 C 5.229599 2.477937 2.792186 3.474264 1.449601 13 H 5.979041 3.404077 3.864958 4.287101 2.157043 14 C 4.472694 3.005898 2.802097 4.101898 2.477936 15 H 3.930889 2.802091 2.210985 3.862312 2.792181 16 H 4.702604 4.101899 3.862319 5.196651 3.474264 11 12 13 14 15 11 H 0.000000 12 C 2.157042 0.000000 13 H 2.366999 1.105273 0.000000 14 C 3.404075 1.335221 2.114894 0.000000 15 H 3.864954 2.142718 3.115202 1.098060 0.000000 16 H 4.287099 2.130127 2.465515 1.097710 1.851423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3649003 1.6482605 1.2759534 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6443698464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000014 0.000000 0.000001 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) = 0.746279664102E-01 A.U. after 9 cycles NFock= 8 Conv=0.71D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162898 0.000005881 -0.000024290 2 1 0.000004853 -0.000003000 -0.000044549 3 1 0.000022093 -0.000003011 0.000040202 4 6 0.000163478 -0.000004283 -0.000024465 5 1 0.000022146 0.000003158 0.000040174 6 1 0.000004905 0.000003117 -0.000044576 7 6 -0.000112476 -0.000001356 0.000045974 8 1 -0.000014166 -0.000000146 0.000009141 9 1 -0.000009114 -0.000000107 0.000003624 10 6 -0.000054258 -0.000000134 -0.000022947 11 1 0.000000103 0.000000018 -0.000007193 12 6 -0.000054660 -0.000000363 -0.000022592 13 1 -0.000000014 -0.000000011 -0.000007083 14 6 -0.000112531 0.000000220 0.000045867 15 1 -0.000014085 0.000000002 0.000009047 16 1 -0.000009173 0.000000016 0.000003665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163478 RMS 0.000045673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000623 Magnitude of corrector gradient = 0.0003211450 Magnitude of analytic gradient = 0.0003164334 Magnitude of difference = 0.0000206446 Angle between gradients (degrees)= 3.6132 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000953 at pt 232 Maximum DWI gradient std dev = 1.194440453 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24904 NET REACTION COORDINATE UP TO THIS POINT = 15.21031 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001278 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 1.463992 0.705301 -0.242140 2 1 0 2.031929 1.247949 0.529154 3 1 0 1.333225 1.244848 -1.192122 4 6 0 1.470236 -0.691368 -0.242055 5 1 0 1.344695 -1.231747 -1.192301 6 1 0 2.044615 -1.228388 0.528574 7 6 0 -0.348457 1.408444 0.511592 8 1 0 -0.082008 1.051916 1.519346 9 1 0 -0.255028 2.494677 0.370705 10 6 0 -1.234107 0.687564 -0.285026 11 1 0 -1.829591 1.215725 -1.046768 12 6 0 -1.226523 -0.700025 -0.284629 13 1 0 -1.816364 -1.234966 -1.046027 14 6 0 -0.332732 -1.410927 0.511861 15 1 0 -0.070898 -1.051641 1.519892 16 1 0 -0.228823 -2.496336 0.371483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100870 0.000000 3 H 1.100308 1.857684 0.000000 4 C 1.396684 2.161300 2.161095 0.000000 5 H 2.160832 3.095899 2.476622 1.100335 0.000000 6 H 2.161082 2.476370 3.095766 1.100986 1.857770 7 C 2.085064 2.385855 2.399471 2.878339 3.569401 8 H 2.369196 2.342571 3.064664 2.924215 3.821469 9 H 2.555870 2.609522 2.554809 3.674628 4.346071 10 C 2.698498 3.412318 2.779313 3.035913 3.340227 11 H 3.428651 4.170840 3.166289 3.895308 4.010909 12 C 3.035723 3.882571 3.340417 2.697109 2.778085 13 H 3.895075 4.843080 4.011326 3.426895 3.164443 14 C 2.876656 3.558306 3.568208 2.082510 2.397923 15 H 2.923609 3.269795 3.821053 2.368406 3.064691 16 H 3.673232 4.376703 4.345263 2.553652 2.553539 6 7 8 9 10 6 H 0.000000 7 C 3.560894 0.000000 8 H 3.271688 1.101669 0.000000 9 H 4.378868 1.099309 1.852261 0.000000 10 C 3.883662 1.392352 2.171599 2.157368 0.000000 11 H 4.844055 2.158561 3.108991 2.474711 1.101729 12 C 3.411864 2.418803 2.762886 3.402849 1.387609 13 H 4.169721 3.401256 3.849540 4.284289 2.148084 14 C 2.384403 2.819414 2.672729 3.908925 2.418918 15 H 2.342936 2.673149 2.103586 3.732413 2.763262 16 H 2.607852 3.909124 3.732189 4.991081 3.402766 11 12 13 14 15 11 H 0.000000 12 C 2.148172 0.000000 13 H 2.450727 1.101727 0.000000 14 C 3.401354 1.392351 2.158505 0.000000 15 H 3.849896 2.171498 3.108730 1.101713 0.000000 16 H 4.284075 2.156994 2.474001 1.099371 1.852276 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3905001 3.8936495 2.4704211 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3000122895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.008679 -0.000052 0.001075 Rot= 0.999919 -0.000076 0.012715 0.000009 Ang= -1.46 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) = 0.110493493883 A.U. after 16 cycles NFock= 15 Conv=0.31D-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=3.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.17D-04 Max=7.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.39D-04 Max=1.17D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.33D-05 Max=1.56D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.56D-07 Max=6.48D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.25D-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 -0.012961201 0.006950821 0.005243461 2 1 0.000783173 -0.000394944 -0.000512527 3 1 0.000866678 -0.000392728 -0.000138701 4 6 -0.012777966 -0.007048971 0.005248540 5 1 0.000891401 0.000381221 -0.000162081 6 1 0.000753723 0.000405030 -0.000539151 7 6 0.014326897 -0.003622560 -0.003184418 8 1 -0.001138565 0.000419475 0.000294202 9 1 0.000213790 -0.000192292 -0.000146415 10 6 -0.001627228 -0.004161462 -0.002084918 11 1 -0.000463625 0.000166002 0.000556922 12 6 -0.001796434 0.004236247 -0.002213034 13 1 -0.000465883 -0.000176756 0.000551782 14 6 0.014275149 0.003669812 -0.003080541 15 1 -0.001120090 -0.000428334 0.000293831 16 1 0.000240182 0.000189439 -0.000126952 ------------------------------------------------------------------- Cartesian Forces: Max 0.014326897 RMS 0.004560482 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 = 0.000013823 at pt 28 Maximum DWI gradient std dev = 0.033464999 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 0.24943 # 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 1.448886 0.712896 -0.235975 2 1 0 2.044054 1.243890 0.523603 3 1 0 1.344958 1.240912 -1.196274 4 6 0 1.455318 -0.699083 -0.235923 5 1 0 1.356688 -1.227734 -1.196516 6 1 0 2.056638 -1.224248 0.522960 7 6 0 -0.331909 1.404323 0.507585 8 1 0 -0.096746 1.056683 1.526783 9 1 0 -0.252302 2.492445 0.368673 10 6 0 -1.235950 0.682738 -0.287420 11 1 0 -1.836604 1.218489 -1.039372 12 6 0 -1.228486 -0.695192 -0.287091 13 1 0 -1.823398 -1.237791 -1.038685 14 6 0 -0.316297 -1.406693 0.507910 15 1 0 -0.085506 -1.056494 1.527283 16 1 0 -0.225944 -2.494114 0.369637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101425 0.000000 3 H 1.100807 1.856534 0.000000 4 C 1.411995 2.167634 2.167496 0.000000 5 H 2.167299 3.088723 2.468674 1.100881 0.000000 6 H 2.167458 2.468171 3.088571 1.101493 1.856486 7 C 2.049923 2.381427 2.396189 2.858549 3.561326 8 H 2.369490 2.371591 3.086664 2.932363 3.840233 9 H 2.535041 2.618423 2.562544 3.669789 4.344927 10 C 2.685499 3.425066 2.792609 3.025724 3.346361 11 H 3.419871 4.183664 3.185508 3.893503 4.025644 12 C 3.025500 3.889316 3.346301 2.684294 2.791734 13 H 3.893247 4.853522 4.025828 3.418276 3.184016 14 C 2.856903 3.549239 3.560032 2.047588 2.394989 15 H 2.931583 3.291530 3.839540 2.368707 3.086799 16 H 3.668342 4.375988 4.343988 2.532879 2.561499 6 7 8 9 10 6 H 0.000000 7 C 3.551729 0.000000 8 H 3.293535 1.102234 0.000000 9 H 4.378220 1.099837 1.851169 0.000000 10 C 3.890302 1.403570 2.174615 2.161727 0.000000 11 H 4.854398 2.166038 3.104583 2.472968 1.101475 12 C 3.424635 2.417297 2.764062 3.397645 1.377950 13 H 4.182536 3.405328 3.850658 4.285284 2.144278 14 C 2.379986 2.811060 2.674795 3.902148 2.417443 15 H 2.371833 2.675092 2.113207 3.736999 2.764343 16 H 2.616533 3.902316 3.736822 4.986628 3.397679 11 12 13 14 15 11 H 0.000000 12 C 2.144273 0.000000 13 H 2.456316 1.101467 0.000000 14 C 3.405436 1.403691 2.166065 0.000000 15 H 3.850923 2.174602 3.104405 1.102282 0.000000 16 H 4.285202 2.161597 2.472565 1.099894 1.851112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4023051 3.9269047 2.4851966 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3857654758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000205 0.000000 0.000131 Rot= 1.000000 0.000001 -0.000056 -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) = 0.106930583011 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.71D-04 Max=6.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=1.00D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.05D-05 Max=1.32D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.34D-07 Max=6.14D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.97D-08 Max=7.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.63D-09 Max=7.05D-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 -0.026061161 0.012723014 0.010737882 2 1 0.001521744 -0.000706630 -0.000933563 3 1 0.001629016 -0.000682916 -0.000361547 4 6 -0.025895104 -0.012972245 0.010735369 5 1 0.001631753 0.000699912 -0.000359358 6 1 0.001516980 0.000722285 -0.000935090 7 6 0.028464307 -0.007404058 -0.007046308 8 1 -0.002088519 0.000770268 0.000747506 9 1 0.000427910 -0.000378848 -0.000313658 10 6 -0.002856912 -0.007099316 -0.003960894 11 1 -0.001024539 0.000395925 0.001148584 12 6 -0.002956775 0.007063212 -0.003990550 13 1 -0.001022823 -0.000404852 0.001146441 14 6 0.028366146 0.007680133 -0.007054058 15 1 -0.002075901 -0.000786109 0.000743749 16 1 0.000423879 0.000380225 -0.000304504 ------------------------------------------------------------------- Cartesian Forces: Max 0.028464307 RMS 0.009034799 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 = 0.000011195 at pt 13 Maximum DWI gradient std dev = 0.012704789 at pt 24 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 0.49880 # 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 1.433567 0.720146 -0.229629 2 1 0 2.054989 1.239435 0.517974 3 1 0 1.355801 1.236558 -1.199516 4 6 0 1.440085 -0.706481 -0.229572 5 1 0 1.367523 -1.223273 -1.199747 6 1 0 2.067543 -1.219670 0.517315 7 6 0 -0.315276 1.400020 0.503280 8 1 0 -0.110621 1.061568 1.532946 9 1 0 -0.249220 2.489984 0.366395 10 6 0 -1.237548 0.678681 -0.289710 11 1 0 -1.844115 1.221485 -1.031323 12 6 0 -1.230137 -0.691157 -0.289395 13 1 0 -1.830889 -1.240856 -1.030647 14 6 0 -0.299714 -1.402226 0.503596 15 1 0 -0.099302 -1.061493 1.533407 16 1 0 -0.222906 -2.491637 0.367412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102150 0.000000 3 H 1.101549 1.854358 0.000000 4 C 1.426642 2.173366 2.173315 0.000000 5 H 2.173101 3.080277 2.459859 1.101625 0.000000 6 H 2.173186 2.459137 3.080120 1.102228 1.854277 7 C 2.014407 2.375744 2.391387 2.838258 3.551588 8 H 2.368070 2.398265 3.106021 2.938904 3.856556 9 H 2.513831 2.626068 2.568900 3.664194 4.342228 10 C 2.672113 3.436219 2.804360 3.015296 3.351417 11 H 3.411342 4.195671 3.204369 3.891764 4.039781 12 C 3.015073 3.895007 3.351340 2.670935 2.803520 13 H 3.891508 4.863139 4.039937 3.409772 3.202928 14 C 2.836608 3.538814 3.550282 2.012088 2.390206 15 H 2.938064 3.311547 3.855805 2.367243 3.106104 16 H 3.662774 4.374057 4.341315 2.511714 2.567918 6 7 8 9 10 6 H 0.000000 7 C 3.541298 0.000000 8 H 3.313601 1.103017 0.000000 9 H 4.376266 1.100511 1.849439 0.000000 10 C 3.895979 1.414125 2.176842 2.165199 0.000000 11 H 4.864009 2.173529 3.099363 2.471112 1.101158 12 C 3.435811 2.416262 2.765192 3.392921 1.369858 13 H 4.194569 3.409434 3.851297 4.286324 2.141416 14 C 2.374325 2.802288 2.676863 3.894955 2.416410 15 H 2.398475 2.677097 2.123091 3.741307 2.765423 16 H 2.624219 3.895123 3.741169 4.981691 3.392967 11 12 13 14 15 11 H 0.000000 12 C 2.141408 0.000000 13 H 2.462377 1.101148 0.000000 14 C 3.409547 1.414263 2.173577 0.000000 15 H 3.851519 2.176819 3.099183 1.103075 0.000000 16 H 4.286263 2.165095 2.470755 1.100574 1.849361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4153067 3.9621853 2.5003522 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4896222369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000141 0.000001 0.000132 Rot= 1.000000 0.000001 -0.000071 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) = 0.101275944376 A.U. after 13 cycles NFock= 12 Conv=0.22D-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=3.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.91D-04 Max=6.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.96D-05 Max=6.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.63D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.71D-07 Max=4.22D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.38D-08 Max=6.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.86D-09 Max=9.51D-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 -0.036800498 0.016640730 0.015387999 2 1 0.001950899 -0.001006598 -0.001216884 3 1 0.002031387 -0.000978947 -0.000414787 4 6 -0.036623572 -0.017001677 0.015410131 5 1 0.002024406 0.000998556 -0.000411995 6 1 0.001942533 0.001029443 -0.001220295 7 6 0.039630625 -0.010737612 -0.010729807 8 1 -0.002683400 0.001022926 0.000913337 9 1 0.000676232 -0.000548049 -0.000487482 10 6 -0.003270589 -0.008252183 -0.005142445 11 1 -0.001517342 0.000605910 0.001707559 12 6 -0.003369752 0.008202692 -0.005164568 13 1 -0.001512444 -0.000620379 0.001706154 14 6 0.039524078 0.011137732 -0.010763478 15 1 -0.002667082 -0.001045526 0.000905618 16 1 0.000664521 0.000552982 -0.000479054 ------------------------------------------------------------------- Cartesian Forces: Max 0.039630625 RMS 0.012586209 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 = 0.000013822 at pt 28 Maximum DWI gradient std dev = 0.007636679 at pt 24 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 0.74816 # 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 1.417941 0.726903 -0.223054 2 1 0 2.064551 1.234566 0.512475 3 1 0 1.365284 1.231786 -1.201764 4 6 0 1.424526 -0.713392 -0.222986 5 1 0 1.376960 -1.218410 -1.201979 6 1 0 2.077063 -1.214688 0.511801 7 6 0 -0.298585 1.395437 0.498542 8 1 0 -0.123340 1.066349 1.537713 9 1 0 -0.245532 2.487228 0.363778 10 6 0 -1.238786 0.675423 -0.291803 11 1 0 -1.851974 1.224709 -1.022594 12 6 0 -1.231412 -0.687918 -0.291496 13 1 0 -1.838719 -1.244156 -1.021923 14 6 0 -0.283066 -1.397473 0.498842 15 1 0 -0.111941 -1.066381 1.538133 16 1 0 -0.219281 -2.488852 0.364832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103099 0.000000 3 H 1.102521 1.851377 0.000000 4 C 1.440311 2.178319 2.178355 0.000000 5 H 2.178123 3.070704 2.450224 1.102603 0.000000 6 H 2.178126 2.449286 3.070532 1.103183 1.851269 7 C 1.978409 2.368647 2.384592 2.817246 3.539975 8 H 2.364544 2.422039 3.122195 2.943370 3.870005 9 H 2.492039 2.632064 2.573283 3.657507 4.337722 10 C 2.658115 3.445510 2.814027 3.004459 3.355168 11 H 3.402855 4.206626 3.222251 3.889867 4.053027 12 C 3.004243 3.899447 3.355097 2.656944 2.813185 13 H 3.889615 4.871751 4.053180 3.401291 3.220819 14 C 2.815588 3.526914 3.538661 1.976076 2.383389 15 H 2.942480 3.329181 3.869211 2.363657 3.122204 16 H 3.656117 4.370529 4.336844 2.489958 2.572335 6 7 8 9 10 6 H 0.000000 7 C 3.529396 0.000000 8 H 3.331275 1.104032 0.000000 9 H 4.372704 1.101355 1.847146 0.000000 10 C 3.900404 1.423742 2.178112 2.167712 0.000000 11 H 4.872613 2.180830 3.093287 2.469137 1.100804 12 C 3.445109 2.415511 2.766095 3.388642 1.363361 13 H 4.205535 3.413397 3.851324 4.287381 2.139574 14 C 2.367232 2.792954 2.678653 3.887229 2.415661 15 H 2.422208 2.678831 2.132760 3.745009 2.766284 16 H 2.630264 3.887399 3.744904 4.976149 3.388686 11 12 13 14 15 11 H 0.000000 12 C 2.139566 0.000000 13 H 2.468901 1.100794 0.000000 14 C 3.413514 1.423890 2.180891 0.000000 15 H 3.851510 2.178071 3.093098 1.104098 0.000000 16 H 4.287327 2.167611 2.468793 1.101424 1.847046 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4301718 4.0001306 2.5162076 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6171824926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000086 0.000001 0.000137 Rot= 1.000000 0.000001 -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) = 0.940697999245E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-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=5.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.70D-05 Max=5.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.31D-07 Max=2.63D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.06D-08 Max=4.12D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.17D-09 Max=5.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044901813 0.018512553 0.019062630 2 1 0.002010792 -0.001267586 -0.001369855 3 1 0.002075093 -0.001237329 -0.000303469 4 6 -0.044724494 -0.018955727 0.019099809 5 1 0.002060972 0.001256312 -0.000299154 6 1 0.001998846 0.001291764 -0.001373234 7 6 0.047573640 -0.013568842 -0.014100446 8 1 -0.002892316 0.001161944 0.000821064 9 1 0.000964829 -0.000714485 -0.000667630 10 6 -0.002921493 -0.007933808 -0.005617995 11 1 -0.001887048 0.000779986 0.002193426 12 6 -0.003009459 0.007885071 -0.005638226 13 1 -0.001879300 -0.000798805 0.002192395 14 6 0.047455363 0.014053070 -0.014151391 15 1 -0.002872185 -0.001186437 0.000811749 16 1 0.000948572 0.000722320 -0.000659673 ------------------------------------------------------------------- Cartesian Forces: Max 0.047573640 RMS 0.015150642 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 = 0.000011766 at pt 45 Maximum DWI gradient std dev = 0.005160704 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 0.99752 # 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 1.402035 0.733124 -0.216259 2 1 0 2.072486 1.229369 0.507279 3 1 0 1.373153 1.226677 -1.202988 4 6 0 1.408678 -0.719770 -0.216177 5 1 0 1.384765 -1.213231 -1.203185 6 1 0 2.084947 -1.209396 0.506593 7 6 0 -0.281886 1.390577 0.493355 8 1 0 -0.134628 1.070893 1.541043 9 1 0 -0.241135 2.484168 0.360789 10 6 0 -1.239644 0.672877 -0.293681 11 1 0 -1.860022 1.228125 -1.013234 12 6 0 -1.232297 -0.685388 -0.293380 13 1 0 -1.846731 -1.247654 -1.012567 14 6 0 -0.266408 -1.392443 0.493637 15 1 0 -0.123146 -1.071020 1.541423 16 1 0 -0.214954 -2.485756 0.361874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104206 0.000000 3 H 1.103659 1.847726 0.000000 4 C 1.452909 2.182469 2.182593 0.000000 5 H 2.182343 3.060220 2.439936 1.103748 0.000000 6 H 2.182262 2.438797 3.060028 1.104296 1.847595 7 C 1.942006 2.359925 2.375625 2.795533 3.526442 8 H 2.358714 2.442362 3.134865 2.945520 3.880279 9 H 2.469645 2.636062 2.575385 3.649656 4.331319 10 C 2.643500 3.452742 2.821390 2.993173 3.357399 11 H 3.394292 4.216229 3.238739 3.887672 4.065089 12 C 2.992963 3.902428 3.357342 2.642327 2.820528 13 H 3.887425 4.879123 4.065246 3.392726 3.237297 14 C 2.793867 3.513475 3.525122 1.939649 2.374382 15 H 2.944582 3.343956 3.879448 2.357758 3.134788 16 H 3.648299 4.365281 4.330478 2.467596 2.574457 6 7 8 9 10 6 H 0.000000 7 C 3.515954 0.000000 8 H 3.346090 1.105230 0.000000 9 H 4.367417 1.102349 1.844367 0.000000 10 C 3.903370 1.432418 2.178460 2.169360 0.000000 11 H 4.879976 2.187857 3.086429 2.467059 1.100421 12 C 3.452340 2.414926 2.766678 3.384733 1.358285 13 H 4.215140 3.417135 3.850699 4.288419 2.138643 14 C 2.358504 2.783064 2.680010 3.878969 2.415079 15 H 2.442478 2.680132 2.141944 3.747957 2.766831 16 H 2.634309 3.879141 3.747886 4.969993 3.384776 11 12 13 14 15 11 H 0.000000 12 C 2.138635 0.000000 13 H 2.475815 1.100410 0.000000 14 C 3.417257 1.432573 2.187930 0.000000 15 H 3.850855 2.178401 3.086229 1.105303 0.000000 16 H 4.288366 2.169256 2.466715 1.102426 1.844247 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4471264 4.0409608 2.5328770 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7706556654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000032 0.000001 0.000144 Rot= 1.000000 0.000001 -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) = 0.857769025220E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-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=4.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.89D-05 Max=4.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.78D-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=3.25D-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 -0.050904228 0.018946414 0.021924228 2 1 0.001809459 -0.001470475 -0.001402858 3 1 0.001864139 -0.001441644 -0.000100324 4 6 -0.050731620 -0.019448221 0.021970414 5 1 0.001844996 0.001457537 -0.000095042 6 1 0.001794239 0.001492806 -0.001405703 7 6 0.053027731 -0.015932629 -0.017134055 8 1 -0.002811890 0.001205906 0.000579017 9 1 0.001271268 -0.000868656 -0.000845957 10 6 -0.002091997 -0.006894549 -0.005604445 11 1 -0.002137704 0.000917301 0.002602599 12 6 -0.002162735 0.006853120 -0.005623895 13 1 -0.002127547 -0.000939152 0.002601676 14 6 0.052893212 0.016471889 -0.017196104 15 1 -0.002789209 -0.001229181 0.000568906 16 1 0.001251886 0.000879533 -0.000838454 ------------------------------------------------------------------- Cartesian Forces: Max 0.053027731 RMS 0.016975422 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 = 0.000008682 at pt 45 Maximum DWI gradient std dev = 0.003849990 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 1.24688 # 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 1.385898 0.738810 -0.209269 2 1 0 2.078678 1.223951 0.502531 3 1 0 1.379300 1.221326 -1.203239 4 6 0 1.392592 -0.725614 -0.209172 5 1 0 1.390838 -1.207830 -1.203415 6 1 0 2.091082 -1.203901 0.501835 7 6 0 -0.265224 1.385469 0.487740 8 1 0 -0.144328 1.075113 1.542996 9 1 0 -0.236008 2.480829 0.357424 10 6 0 -1.240132 0.670921 -0.295344 11 1 0 -1.868114 1.231689 -1.003310 12 6 0 -1.232805 -0.683443 -0.295050 13 1 0 -1.854782 -1.251302 -1.002646 14 6 0 -0.249789 -1.387166 0.488002 15 1 0 -0.132764 -1.075320 1.543338 16 1 0 -0.209901 -2.482374 0.358534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105425 0.000000 3 H 1.104917 1.843581 0.000000 4 C 1.464440 2.185873 2.186075 0.000000 5 H 2.185808 3.049087 2.429184 1.105013 0.000000 6 H 2.185653 2.427883 3.048875 1.105521 1.843430 7 C 1.905306 2.349507 2.364489 2.773214 3.511089 8 H 2.350558 2.458958 3.143982 2.945307 3.887330 9 H 2.446702 2.637911 2.575118 3.640694 4.323084 10 C 2.628318 3.457883 2.826419 2.981439 3.358021 11 H 3.385561 4.224308 3.253578 3.885086 4.075790 12 C 2.981236 3.903871 3.357982 2.627140 2.825529 13 H 3.884842 4.885134 4.075955 3.383989 3.252114 14 C 2.771540 3.498557 3.509766 1.902924 2.363199 15 H 2.944322 3.355652 3.886464 2.349531 3.143815 16 H 3.639368 4.358345 4.322278 2.444684 2.574201 6 7 8 9 10 6 H 0.000000 7 C 3.501030 0.000000 8 H 3.357823 1.106572 0.000000 9 H 4.360440 1.103472 1.841202 0.000000 10 C 3.904797 1.440224 2.177993 2.170285 0.000000 11 H 4.885979 2.194569 3.078900 2.464896 1.100016 12 C 3.457474 2.414409 2.766896 3.381116 1.354384 13 H 4.223215 3.420600 3.849435 4.289407 2.138460 14 C 2.348075 2.772678 2.680849 3.870223 2.414567 15 H 2.459014 2.680917 2.150464 3.750099 2.767016 16 H 2.636200 3.870396 3.750062 4.963272 3.381155 11 12 13 14 15 11 H 0.000000 12 C 2.138453 0.000000 13 H 2.483027 1.100005 0.000000 14 C 3.420729 1.440387 2.194650 0.000000 15 H 3.849564 2.177918 3.078693 1.106651 0.000000 16 H 4.289354 2.170174 2.464545 1.103555 1.841062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4662097 4.0846824 2.5503823 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9501958858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000017 0.000000 0.000156 Rot= 1.000000 0.000001 -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) = 0.767204260141E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.80D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.64D-06 Max=5.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.84D-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=9.44D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055337468 0.018560125 0.024146777 2 1 0.001456295 -0.001615595 -0.001344822 3 1 0.001506775 -0.001593532 0.000135939 4 6 -0.055167125 -0.019101287 0.024195713 5 1 0.001484483 0.001605116 0.000141638 6 1 0.001438551 0.001634346 -0.001346924 7 6 0.056721747 -0.017856467 -0.019802412 8 1 -0.002549729 0.001184794 0.000272559 9 1 0.001570633 -0.001002165 -0.001014504 10 6 -0.001044699 -0.005679915 -0.005318761 11 1 -0.002290609 0.001021977 0.002943958 12 6 -0.001098001 0.005648787 -0.005338053 13 1 -0.002278483 -0.001045752 0.002942942 14 6 0.056564452 0.018428695 -0.019868925 15 1 -0.002525827 -0.001205039 0.000262306 16 1 0.001549007 0.001015911 -0.001007431 ------------------------------------------------------------------- Cartesian Forces: Max 0.056721747 RMS 0.018283908 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 = 0.000006259 at pt 45 Maximum DWI gradient std dev = 0.002894928 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 = 1.49625 # 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 1.369585 0.743997 -0.202114 2 1 0 2.083144 1.218406 0.498324 3 1 0 1.383751 1.215815 -1.202619 4 6 0 1.376328 -0.730960 -0.202004 5 1 0 1.395212 -1.202286 -1.202775 6 1 0 2.095486 -1.198297 0.497622 7 6 0 -0.248638 1.380154 0.481734 8 1 0 -0.152409 1.078972 1.543697 9 1 0 -0.230192 2.477255 0.353700 10 6 0 -1.240279 0.669428 -0.296808 11 1 0 -1.876134 1.235362 -0.992883 12 6 0 -1.232965 -0.681957 -0.296519 13 1 0 -1.862758 -1.255058 -0.992223 14 6 0 -0.233253 -1.381684 0.481977 15 1 0 -0.140764 -1.079241 1.544004 16 1 0 -0.204160 -2.478749 0.354834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106726 0.000000 3 H 1.106265 1.839120 0.000000 4 C 1.474973 2.188624 2.188885 0.000000 5 H 2.188606 3.037554 2.418128 1.106366 0.000000 6 H 2.188394 2.416734 3.037321 1.106828 1.838953 7 C 1.868419 2.337444 2.351329 2.750421 3.494111 8 H 2.340199 2.471830 3.149725 2.942849 3.891321 9 H 2.423303 2.637639 2.572581 3.630751 4.313186 10 C 2.612646 3.461033 2.829235 2.969294 3.357068 11 H 3.376603 4.230824 3.266684 3.882064 4.085081 12 C 2.969095 3.903810 3.357046 2.611464 2.828314 13 H 3.881821 4.889774 4.085254 3.375026 3.265193 14 C 2.748744 3.482302 3.492788 1.866018 2.349994 15 H 2.941816 3.364282 3.890420 2.339105 3.149469 16 H 3.629457 4.349863 4.312415 2.421318 2.571672 6 7 8 9 10 6 H 0.000000 7 C 3.484764 0.000000 8 H 3.366490 1.108033 0.000000 9 H 4.351916 1.104701 1.837754 0.000000 10 C 3.904721 1.447277 2.176844 2.170639 0.000000 11 H 4.890610 2.200955 3.070819 2.462663 1.099596 12 C 3.460614 2.413893 2.766743 3.377716 1.351406 13 H 4.229722 3.423780 3.847581 4.290331 2.138861 14 C 2.336000 2.761881 2.681159 3.861072 2.414057 15 H 2.471822 2.681171 2.158244 3.751464 2.766833 16 H 2.635966 3.861245 3.751460 4.956073 3.377751 11 12 13 14 15 11 H 0.000000 12 C 2.138855 0.000000 13 H 2.490455 1.099585 0.000000 14 C 3.423916 1.447446 2.201042 0.000000 15 H 3.847686 2.176755 3.070606 1.108119 0.000000 16 H 4.290275 2.170521 2.462302 1.104791 1.837598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4873167 4.1311474 2.5686731 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1544067441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000060 0.000000 0.000170 Rot= 1.000000 0.000001 -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) = 0.671244082314E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=2.10D-03 Max=2.10D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.18D-04 Max=2.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.94D-05 Max=3.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.09D-06 Max=4.94D-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=7.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=9.55D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=1.22D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058518156 0.017744852 0.025831211 2 1 0.001032393 -0.001710681 -0.001225095 3 1 0.001085397 -0.001701449 0.000369009 4 6 -0.058340846 -0.018307610 0.025875677 5 1 0.001061573 0.001708442 0.000374598 6 1 0.001013082 0.001725148 -0.001226407 7 6 0.059101153 -0.019349765 -0.022068924 8 1 -0.002189498 0.001125247 -0.000044924 9 1 0.001843978 -0.001110391 -0.001168035 10 6 0.000052367 -0.004553232 -0.004901462 11 1 -0.002367548 0.001099232 0.003227338 12 6 0.000013675 0.004533242 -0.004921020 13 1 -0.002353897 -0.001124034 0.003226050 14 6 0.058911214 0.019936078 -0.022131980 15 1 -0.002165553 -0.001141604 -0.000054715 16 1 0.001820665 0.001126526 -0.001161321 ------------------------------------------------------------------- Cartesian Forces: Max 0.059101153 RMS 0.019199842 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 = 0.000004948 at pt 33 Maximum DWI gradient std dev = 0.002230453 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 1.74562 # 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 1.353146 0.748737 -0.194825 2 1 0 2.085987 1.212801 0.494702 3 1 0 1.386629 1.210193 -1.201253 4 6 0 1.359940 -0.735856 -0.194704 5 1 0 1.398012 -1.196648 -1.201390 6 1 0 2.098266 -1.192651 0.493997 7 6 0 -0.232157 1.374677 0.475383 8 1 0 -0.158939 1.082474 1.543306 9 1 0 -0.223752 2.473494 0.349638 10 6 0 -1.240121 0.668285 -0.298093 11 1 0 -1.884016 1.239116 -0.981992 12 6 0 -1.232816 -0.680818 -0.297809 13 1 0 -1.870592 -1.258894 -0.981337 14 6 0 -0.216829 -1.376046 0.475610 15 1 0 -0.147218 -1.082790 1.543581 16 1 0 -0.197799 -2.474933 0.350794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108088 0.000000 3 H 1.107682 1.834495 0.000000 4 C 1.484609 2.190820 2.191109 0.000000 5 H 2.190824 3.025803 2.406868 1.107789 0.000000 6 H 2.190586 2.405483 3.025550 1.108195 1.834314 7 C 1.831438 2.323869 2.336371 2.727295 3.475735 8 H 2.327848 2.481179 3.152411 2.938366 3.892538 9 H 2.399548 2.635391 2.567979 3.619988 4.301831 10 C 2.596568 3.462371 2.830049 2.956791 3.354649 11 H 3.367391 4.235828 3.278114 3.878606 4.093017 12 C 2.956591 3.902348 3.354642 2.595388 2.829098 13 H 3.878359 4.893107 4.093195 3.365813 3.276595 14 C 2.725620 3.464889 3.474418 1.829033 2.335000 15 H 2.937284 3.370028 3.891603 2.326697 3.152073 16 H 3.618726 4.340020 4.301095 2.397604 2.567081 6 7 8 9 10 6 H 0.000000 7 C 3.467331 0.000000 8 H 3.372271 1.109595 0.000000 9 H 4.342030 1.106021 1.834116 0.000000 10 C 3.903244 1.453701 2.175145 2.170562 0.000000 11 H 4.893935 2.207025 3.062280 2.460367 1.099166 12 C 3.461941 2.413339 2.766246 3.374476 1.349123 13 H 4.234717 3.426690 3.845203 4.291189 2.139705 14 C 2.322420 2.750766 2.680979 3.851607 2.413511 15 H 2.481107 2.680934 2.165296 3.752135 2.766309 16 H 2.633756 3.851779 3.752165 4.948496 3.374509 11 12 13 14 15 11 H 0.000000 12 C 2.139700 0.000000 13 H 2.498046 1.099155 0.000000 14 C 3.426834 1.453874 2.207114 0.000000 15 H 3.845287 2.175045 3.062065 1.109687 0.000000 16 H 4.291131 2.170436 2.459992 1.106117 1.833947 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5102695 4.1801317 2.5876596 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3811270086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000096 0.000000 0.000186 Rot= 1.000000 0.000001 -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) = 0.571679075342E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=8.54D-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=2.32D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.43D-05 Max=2.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.13D-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=9.28D-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 -0.060546509 0.016688328 0.027000581 2 1 0.000592062 -0.001764276 -0.001067004 3 1 0.000655582 -0.001774044 0.000578298 4 6 -0.060347999 -0.017254121 0.027032213 5 1 0.000631608 0.001776812 0.000583249 6 1 0.000572237 0.001774471 -0.001067562 7 6 0.060338283 -0.020391368 -0.023876917 8 1 -0.001788743 0.001047035 -0.000342845 9 1 0.002078725 -0.001190116 -0.001303661 10 6 0.001104808 -0.003600880 -0.004429201 11 1 -0.002386100 0.001153595 0.003459863 12 6 0.001076616 0.003591645 -0.004449286 13 1 -0.002371395 -0.001178679 0.003458116 14 6 0.060102553 0.020972978 -0.023927080 15 1 -0.001765770 -0.001059287 -0.000351576 16 1 0.002054042 0.001207907 -0.001297187 ------------------------------------------------------------------- Cartesian Forces: Max 0.060546509 RMS 0.019759637 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 = 0.000004836 at pt 19 Maximum DWI gradient std dev = 0.001777095 at pt 47 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.99500 # 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 1.336620 0.753081 -0.187426 2 1 0 2.087359 1.207172 0.491674 3 1 0 1.388102 1.204479 -1.199263 4 6 0 1.343472 -0.740352 -0.187299 5 1 0 1.399410 -1.190930 -1.199386 6 1 0 2.099575 -1.186993 0.490967 7 6 0 -0.215797 1.369083 0.468731 8 1 0 -0.164047 1.085659 1.541978 9 1 0 -0.216750 2.469592 0.345247 10 6 0 -1.239691 0.667402 -0.299222 11 1 0 -1.891737 1.242943 -0.970632 12 6 0 -1.232393 -0.679936 -0.298944 13 1 0 -1.878264 -1.262803 -0.969984 14 6 0 -0.200540 -1.370297 0.468948 15 1 0 -0.152255 -1.086009 1.542226 16 1 0 -0.190879 -2.470972 0.346424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109497 0.000000 3 H 1.109155 1.829818 0.000000 4 C 1.493448 2.192537 2.192813 0.000000 5 H 2.192529 3.013942 2.395435 1.109265 0.000000 6 H 2.192305 2.394196 3.013670 1.109606 1.829629 7 C 1.794436 2.308954 2.319869 2.703962 3.456179 8 H 2.313752 2.487314 3.152410 2.932120 3.891315 9 H 2.375523 2.631361 2.561557 3.608550 4.289205 10 C 2.580158 3.462098 2.829103 2.943981 3.350902 11 H 3.357926 4.239436 3.288023 3.874745 4.099721 12 C 2.943773 3.899615 3.350909 2.578991 2.828126 13 H 3.874489 4.895241 4.099902 3.356357 3.286479 14 C 2.702300 3.446497 3.454878 1.792056 2.318480 15 H 2.930989 3.373160 3.890347 2.312560 3.152001 16 H 3.607322 4.328996 4.288505 2.373635 2.560675 6 7 8 9 10 6 H 0.000000 7 C 3.448908 0.000000 8 H 3.375434 1.111245 0.000000 9 H 4.330959 1.107415 1.830358 0.000000 10 C 3.900497 1.459612 2.173008 2.170170 0.000000 11 H 4.896063 2.212793 3.053336 2.458004 1.098728 12 C 3.461658 2.412731 2.765444 3.371355 1.347358 13 H 4.238317 3.429362 3.842365 4.291997 2.140885 14 C 2.307513 2.739423 2.680382 3.841915 2.412910 15 H 2.487183 2.680281 2.171700 3.752228 2.765483 16 H 2.629767 3.842084 3.752292 4.940632 3.371388 11 12 13 14 15 11 H 0.000000 12 C 2.140880 0.000000 13 H 2.505783 1.098717 0.000000 14 C 3.429514 1.459786 2.212880 0.000000 15 H 3.842431 2.172901 3.053123 1.111341 0.000000 16 H 4.291937 2.170037 2.457615 1.107516 1.830180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5348756 4.2313966 2.6072388 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6280665435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000126 0.000000 0.000204 Rot= 1.000000 0.000001 -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) = 0.470266511333E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=7.85D-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=3.19D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=4.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.62D-08 Max=6.12D-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 -0.061347593 0.015440689 0.027613501 2 1 0.000170673 -0.001782717 -0.000886790 3 1 0.000252634 -0.001817256 0.000752004 4 6 -0.061111296 -0.015988883 0.027623250 5 1 0.000229722 0.001816621 0.000755777 6 1 0.000151477 0.001789178 -0.000886683 7 6 0.060398915 -0.020923011 -0.025142596 8 1 -0.001384973 0.000963651 -0.000603746 9 1 0.002266482 -0.001237695 -0.001419920 10 6 0.002059988 -0.002826142 -0.003939054 11 1 -0.002359103 0.001187900 0.003645052 12 6 0.002037696 0.002826562 -0.003959800 13 1 -0.002343875 -0.001212604 0.003642647 14 6 0.060102537 0.021479495 -0.025169329 15 1 -0.001363870 -0.000972000 -0.000610784 16 1 0.002240586 0.001256211 -0.001413528 ------------------------------------------------------------------- Cartesian Forces: Max 0.061347593 RMS 0.019936593 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 = 0.000005355 at pt 19 Maximum DWI gradient std dev = 0.001481558 at pt 47 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 2.24439 # 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 1.320040 0.757067 -0.179934 2 1 0 2.087419 1.201518 0.489227 3 1 0 1.388350 1.198654 -1.196758 4 6 0 1.326962 -0.744482 -0.179808 5 1 0 1.399588 -1.185111 -1.196870 6 1 0 2.099576 -1.181321 0.488522 7 6 0 -0.199572 1.363413 0.461813 8 1 0 -0.167889 1.088592 1.539852 9 1 0 -0.209220 2.465586 0.340511 10 6 0 -1.239017 0.666709 -0.300218 11 1 0 -1.899321 1.246857 -0.958741 12 6 0 -1.231725 -0.679242 -0.299945 13 1 0 -1.885799 -1.266796 -0.958102 14 6 0 -0.184404 -1.364482 0.462026 15 1 0 -0.156034 -1.088963 1.540080 16 1 0 -0.183435 -2.466908 0.341708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110938 0.000000 3 H 1.110674 1.825171 0.000000 4 C 1.501565 2.193813 2.194022 0.000000 5 H 2.193751 3.002004 2.383791 1.110785 0.000000 6 H 2.193595 2.382870 3.001715 1.111047 1.824978 7 C 1.757474 2.292877 2.302064 2.680523 3.435624 8 H 2.298153 2.490577 3.150084 2.924375 3.887976 9 H 2.351284 2.625745 2.553535 3.596543 4.275440 10 C 2.563476 3.460407 2.826625 2.930906 3.345962 11 H 3.348242 4.241788 3.296629 3.870540 4.105360 12 C 2.930682 3.895737 3.345977 2.562337 2.825630 13 H 3.870268 4.896304 4.105540 3.346698 3.295065 14 C 2.678888 3.427284 3.434354 1.755158 2.300683 15 H 2.923195 3.373970 3.886978 2.296946 3.149619 16 H 3.595353 4.316930 4.274778 2.349474 2.552683 6 7 8 9 10 6 H 0.000000 7 C 3.429646 0.000000 8 H 3.376270 1.112969 0.000000 9 H 4.318840 1.108870 1.826538 0.000000 10 C 3.896605 1.465105 2.170520 2.169556 0.000000 11 H 4.897122 2.218267 3.043990 2.455564 1.098284 12 C 3.459961 2.412065 2.764388 3.368330 1.345971 13 H 4.240665 3.431839 3.839120 4.292783 2.142331 14 C 2.291466 2.727937 2.679469 3.832076 2.412253 15 H 2.490398 2.679311 2.177587 3.751881 2.764405 16 H 2.624200 3.832237 3.751982 4.932561 3.368365 11 12 13 14 15 11 H 0.000000 12 C 2.142325 0.000000 13 H 2.513690 1.098273 0.000000 14 C 3.431999 1.465276 2.218344 0.000000 15 H 3.839169 2.170409 3.043785 1.113066 0.000000 16 H 4.292725 2.169419 2.455162 1.108972 1.826357 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5609652 4.2847280 2.6273110 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8932141986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000151 -0.000001 0.000225 Rot= 1.000000 0.000001 -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) = 0.369014422725E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=3.05D-05 Max=2.50D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.55D-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=4.33D-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 -0.060715507 0.013968820 0.027579586 2 1 -0.000207716 -0.001768865 -0.000694627 3 1 -0.000101111 -0.001833208 0.000882203 4 6 -0.060426297 -0.014476602 0.027558933 5 1 -0.000121872 0.001830319 0.000884256 6 1 -0.000225079 0.001772528 -0.000693979 7 6 0.059104906 -0.020849863 -0.025754535 8 1 -0.001002475 0.000884094 -0.000816434 9 1 0.002400482 -0.001248000 -0.001515863 10 6 0.002883619 -0.002202308 -0.003445975 11 1 -0.002295281 0.001202718 0.003782487 12 6 0.002862420 0.002210799 -0.003467372 13 1 -0.002280164 -0.001226413 0.003779212 14 6 0.058734694 0.021358835 -0.025747404 15 1 -0.000984065 -0.000889030 -0.000821120 16 1 0.002373445 0.001266178 -0.001509366 ------------------------------------------------------------------- Cartesian Forces: Max 0.060715507 RMS 0.019660996 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= -0.0004738908 Current lowest Hessian eigenvalue = 0.0020899963 Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006286 at pt 19 Maximum DWI gradient std dev = 0.001315442 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 2.49379 # 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 1.303431 0.760713 -0.172358 2 1 0 2.086311 1.195811 0.487352 3 1 0 1.387536 1.192668 -1.193823 4 6 0 1.310442 -0.748261 -0.172242 5 1 0 1.398711 -1.179136 -1.193931 6 1 0 2.098417 -1.175604 0.486649 7 6 0 -0.183497 1.357710 0.454648 8 1 0 -0.170624 1.091358 1.537038 9 1 0 -0.201153 2.461511 0.335370 10 6 0 -1.238118 0.666157 -0.301101 11 1 0 -1.906845 1.250891 -0.946179 12 6 0 -1.230832 -0.678687 -0.300835 13 1 0 -1.893273 -1.270907 -0.945552 14 6 0 -0.168443 -1.358647 0.454869 15 1 0 -0.158714 -1.091741 1.537254 16 1 0 -0.175458 -2.462776 0.336589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112397 0.000000 3 H 1.112227 1.820617 0.000000 4 C 1.508990 2.194642 2.194715 0.000000 5 H 2.194471 2.989963 2.371830 1.112337 0.000000 6 H 2.194450 2.371446 2.989657 1.112504 1.820426 7 C 1.720610 2.275809 2.283164 2.657058 3.414203 8 H 2.281272 2.491286 3.145747 2.915372 3.882801 9 H 2.326860 2.618700 2.544076 3.584024 4.260591 10 C 2.546564 3.457459 2.822804 2.917592 3.339928 11 H 3.338405 4.243034 3.304188 3.866073 4.110123 12 C 2.917340 3.890813 3.339948 2.545477 2.821802 13 H 3.865776 4.896427 4.110297 3.336908 3.302615 14 C 2.655468 3.407378 3.412984 1.718412 2.281828 15 H 2.914143 3.372733 3.881777 2.280083 3.145248 16 H 3.582879 4.303904 4.259975 2.325161 2.543272 6 7 8 9 10 6 H 0.000000 7 C 3.409667 0.000000 8 H 3.375052 1.114754 0.000000 9 H 4.305753 1.110368 1.822706 0.000000 10 C 3.891670 1.470248 2.167740 2.168799 0.000000 11 H 4.897243 2.223433 3.034185 2.453029 1.097832 12 C 3.457016 2.411344 2.763128 3.365389 1.344864 13 H 4.241918 3.434170 3.835501 4.293597 2.144006 14 C 2.274460 2.716398 2.678361 3.822167 2.411540 15 H 2.491073 2.678145 2.183132 3.751257 2.763127 16 H 2.617220 3.822318 3.751395 4.924355 3.365430 11 12 13 14 15 11 H 0.000000 12 C 2.144000 0.000000 13 H 2.521835 1.097821 0.000000 14 C 3.434336 1.470410 2.223492 0.000000 15 H 3.835535 2.167630 3.033994 1.114849 0.000000 16 H 4.293544 2.168663 2.452616 1.110469 1.822529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884118 4.3399576 2.6477867 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1750514047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000173 -0.000001 0.000250 Rot= 1.000000 0.000001 -0.000192 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) = 0.270363244470E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=8.28D-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=4.32D-06 Max=3.35D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.75D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=6.60D-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 -0.058352935 0.012195498 0.026773917 2 1 -0.000524509 -0.001721630 -0.000496360 3 1 -0.000390098 -0.001819842 0.000961929 4 6 -0.058002537 -0.012639100 0.026716926 5 1 -0.000407731 0.001816100 0.000961783 6 1 -0.000538831 0.001723760 -0.000495338 7 6 0.056185671 -0.020046027 -0.025578036 8 1 -0.000657966 0.000814781 -0.000971749 9 1 0.002473169 -0.001213945 -0.001590232 10 6 0.003544504 -0.001696818 -0.002952727 11 1 -0.002200005 0.001195856 0.003867269 12 6 0.003519539 0.001711342 -0.002974579 13 1 -0.002185774 -0.001217911 0.003862923 14 6 0.055735428 0.020484276 -0.025528823 15 1 -0.000643013 -0.000817018 -0.000973463 16 1 0.002445088 0.001230678 -0.001583440 ------------------------------------------------------------------- Cartesian Forces: Max 0.058352935 RMS 0.018835826 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 = 0.000007476 at pt 19 Maximum DWI gradient std dev = 0.001271670 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 2.74319 # 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 1.286821 0.764003 -0.164696 2 1 0 2.084151 1.189992 0.486057 3 1 0 1.385792 1.186433 -1.190523 4 6 0 1.293943 -0.751669 -0.164603 5 1 0 1.396913 -1.172911 -1.190636 6 1 0 2.096214 -1.169777 0.485358 7 6 0 -0.167595 1.352025 0.447242 8 1 0 -0.172401 1.094076 1.533611 9 1 0 -0.192476 2.457405 0.329705 10 6 0 -1.236998 0.665708 -0.301890 11 1 0 -1.914441 1.255103 -0.932691 12 6 0 -1.229721 -0.678233 -0.301630 13 1 0 -1.900822 -1.275193 -0.932082 14 6 0 -0.152685 -1.352846 0.447484 15 1 0 -0.160446 -1.094464 1.533825 16 1 0 -0.166881 -2.458615 0.330949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113859 0.000000 3 H 1.113806 1.816216 0.000000 4 C 1.515688 2.194957 2.194809 0.000000 5 H 2.194609 2.977736 2.359370 1.113908 0.000000 6 H 2.194809 2.359800 2.977414 1.113957 1.816036 7 C 1.683914 2.257902 2.263340 2.633625 3.391996 8 H 2.263300 2.489698 3.139650 2.905318 3.876016 9 H 2.302252 2.610327 2.533258 3.570985 4.244619 10 C 2.529456 3.453370 2.817775 2.904044 3.332849 11 H 3.328525 4.243327 3.311002 3.861454 4.114226 12 C 2.903753 3.884903 3.332870 2.528449 2.816779 13 H 3.861122 4.895739 4.114392 3.327104 3.309435 14 C 2.632107 3.386879 3.390857 1.681903 2.262093 15 H 2.904041 3.369684 3.874973 2.262171 3.139141 16 H 3.569899 4.289935 4.244060 2.300706 2.532530 6 7 8 9 10 6 H 0.000000 7 C 3.389066 0.000000 8 H 3.372013 1.116584 0.000000 9 H 4.291709 1.111889 1.818916 0.000000 10 C 3.885752 1.475077 2.164701 2.167975 0.000000 11 H 4.896556 2.228247 3.023786 2.450375 1.097372 12 C 3.452942 2.410575 2.761723 3.362542 1.343962 13 H 4.242233 3.436406 3.831516 4.294512 2.145904 14 C 2.256655 2.704912 2.677216 3.812278 2.410780 15 H 2.489472 2.676943 2.188573 3.750560 2.761706 16 H 2.608936 3.812415 3.750738 4.916086 3.362593 11 12 13 14 15 11 H 0.000000 12 C 2.145896 0.000000 13 H 2.530333 1.097363 0.000000 14 C 3.436578 1.475222 2.228276 0.000000 15 H 3.831536 2.164600 3.023618 1.116673 0.000000 16 H 4.294468 2.167843 2.449956 1.111984 1.818752 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6171399 4.3969704 2.6685840 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4726152891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000193 -0.000001 0.000282 Rot= 1.000000 0.000001 -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) = 0.177288332885E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=2.19D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.13D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.55D-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=7.19D-09 Max=2.75D-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 -0.053908102 0.010030696 0.025051289 2 1 -0.000762379 -0.001635708 -0.000295472 3 1 -0.000600588 -0.001770593 0.000983750 4 6 -0.053502058 -0.010387945 0.024957477 5 1 -0.000614279 0.001767589 0.000981122 6 1 -0.000772581 0.001637829 -0.000294296 7 6 0.051323897 -0.018363852 -0.024463316 8 1 -0.000364951 0.000761307 -0.001060202 9 1 0.002473793 -0.001126392 -0.001640648 10 6 0.004003573 -0.001279930 -0.002454363 11 1 -0.002075731 0.001161575 0.003888716 12 6 0.003970211 0.001297892 -0.002476211 13 1 -0.002063331 -0.001181336 0.003883141 14 6 0.050801674 0.018709947 -0.024369071 15 1 -0.000354099 -0.000761743 -0.001058513 16 1 0.002444951 0.001140663 -0.001633404 ------------------------------------------------------------------- Cartesian Forces: Max 0.053908102 RMS 0.017350661 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 = 0.000008785 at pt 19 Maximum DWI gradient std dev = 0.001370909 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 2.99259 # 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 1.270249 0.766874 -0.156936 2 1 0 2.081012 1.183970 0.485398 3 1 0 1.383222 1.179805 -1.186904 4 6 0 1.277510 -0.754640 -0.156879 5 1 0 1.394298 -1.166290 -1.187031 6 1 0 2.093044 -1.163742 0.484702 7 6 0 -0.151913 1.346435 0.439571 8 1 0 -0.173353 1.096924 1.529609 9 1 0 -0.183029 2.453316 0.323288 10 6 0 -1.235647 0.665336 -0.302597 11 1 0 -1.922342 1.259584 -0.917839 12 6 0 -1.228382 -0.677855 -0.302344 13 1 0 -1.908678 -1.279746 -0.917253 14 6 0 -0.137182 -1.347160 0.439851 15 1 0 -0.161366 -1.097312 1.529834 16 1 0 -0.157547 -2.454478 0.324561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115302 0.000000 3 H 1.115396 1.812049 0.000000 4 C 1.521531 2.194617 2.194129 0.000000 5 H 2.193993 2.965184 2.346121 1.115485 0.000000 6 H 2.194531 2.347743 2.964848 1.115386 1.811889 7 C 1.647500 2.239297 2.242727 2.610273 3.369034 8 H 2.244406 2.485984 3.131970 2.894398 3.867790 9 H 2.277437 2.600654 2.521042 3.557348 4.227361 10 C 2.512178 3.448208 2.811609 2.890246 3.324709 11 H 3.318790 4.242833 3.317455 3.856839 4.117940 12 C 2.889904 3.878018 3.324729 2.511285 2.810639 13 H 3.856463 4.894379 4.118095 3.317484 3.315917 14 C 2.608861 3.365870 3.368013 1.645759 2.241627 15 H 2.893079 3.365019 3.866740 2.243388 3.131486 16 H 3.556339 4.274964 4.226879 2.276098 2.520429 6 7 8 9 10 6 H 0.000000 7 C 3.367916 0.000000 8 H 3.367343 1.118436 0.000000 9 H 4.276643 1.113407 1.815243 0.000000 10 C 3.878859 1.479590 2.161415 2.167166 0.000000 11 H 4.895197 2.232604 3.012544 2.447571 1.096906 12 C 3.447811 2.409767 2.760250 3.359824 1.343212 13 H 4.241782 3.438607 3.827146 4.295644 2.148050 14 C 2.238206 2.693636 2.676271 3.802540 2.409978 15 H 2.485775 2.675942 2.194268 3.750092 2.760220 16 H 2.599386 3.802658 3.750313 4.907861 3.359891 11 12 13 14 15 11 H 0.000000 12 C 2.148042 0.000000 13 H 2.539366 1.096899 0.000000 14 C 3.438783 1.479709 2.232593 0.000000 15 H 3.827153 2.161330 3.012411 1.118514 0.000000 16 H 4.295616 2.167046 2.447153 1.113490 1.815103 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6471251 4.4557029 2.6896130 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7854276864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000215 0.000000 0.000325 Rot= 1.000000 0.000001 -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) = 0.933237375176E-02 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=8.60D-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=2.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.97D-06 Max=2.86D-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 -0.047016061 0.007406284 0.022262817 2 1 -0.000902207 -0.001500899 -0.000095247 3 1 -0.000716366 -0.001673403 0.000939524 4 6 -0.046581761 -0.007660439 0.022140648 5 1 -0.000725600 0.001672825 0.000934528 6 1 -0.000907598 0.001504688 -0.000094204 7 6 0.044206541 -0.015648204 -0.022258335 8 1 -0.000137149 0.000730144 -0.001070922 9 1 0.002385354 -0.000974553 -0.001662491 10 6 0.004202597 -0.000926210 -0.001938807 11 1 -0.001921566 0.001088775 0.003827469 12 6 0.004156924 0.000944250 -0.001959822 13 1 -0.001912119 -0.001105577 0.003820636 14 6 0.043643336 0.015886558 -0.022125225 15 1 -0.000130789 -0.000729867 -0.001065806 16 1 0.002356464 0.000985628 -0.001654763 ------------------------------------------------------------------- Cartesian Forces: Max 0.047016061 RMS 0.015097479 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 = 0.000010063 at pt 19 Maximum DWI gradient std dev = 0.001681052 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 = 3.24198 # 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 1.253797 0.769180 -0.149045 2 1 0 2.076917 1.177604 0.485525 3 1 0 1.379908 1.172554 -1.182989 4 6 0 1.261225 -0.757023 -0.149038 5 1 0 1.390954 -1.159033 -1.183141 6 1 0 2.088937 -1.157349 0.484832 7 6 0 -0.136553 1.341081 0.431564 8 1 0 -0.173617 1.100227 1.525022 9 1 0 -0.172508 2.449345 0.315664 10 6 0 -1.234030 0.665022 -0.303225 11 1 0 -1.930967 1.264468 -0.900823 12 6 0 -1.226786 -0.677534 -0.302979 13 1 0 -1.917266 -1.284701 -0.900270 14 6 0 -0.122040 -1.341735 0.431901 15 1 0 -0.161611 -1.100615 1.525274 16 1 0 -0.147156 -2.450465 0.316974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116699 0.000000 3 H 1.116985 1.808254 0.000000 4 C 1.526221 2.193355 2.192352 0.000000 5 H 2.192298 2.952094 2.331613 1.117055 0.000000 6 H 2.193347 2.334984 2.951744 1.116762 1.808125 7 C 1.611598 2.220155 2.221449 2.587068 3.345312 8 H 2.224770 2.480211 3.122818 2.882816 3.858275 9 H 2.252389 2.589613 2.507220 3.542928 4.208470 10 C 2.494775 3.441982 2.804326 2.876157 3.315413 11 H 3.309562 4.241773 3.324148 3.852492 4.121676 12 C 2.875756 3.870108 3.315434 2.494036 2.803407 13 H 3.852065 4.892533 4.121819 3.308414 3.322669 14 C 2.585804 3.344451 3.344453 1.610217 2.220561 15 H 2.881468 3.358924 3.857236 2.223925 3.122401 16 H 3.542027 4.258849 4.208097 2.251322 2.506776 6 7 8 9 10 6 H 0.000000 7 C 3.346310 0.000000 8 H 3.361219 1.120284 0.000000 9 H 4.260398 1.114888 1.811814 0.000000 10 C 3.870940 1.483720 2.157861 2.166486 0.000000 11 H 4.893349 2.236302 2.999996 2.444576 1.096440 12 C 3.441640 2.408935 2.758838 3.357320 1.342576 13 H 4.240801 3.440851 3.822333 4.297183 2.150511 14 C 2.219283 2.682855 2.675958 3.793198 2.409150 15 H 2.480062 2.675577 2.200875 3.750400 2.758798 16 H 2.588520 3.793292 3.750666 4.899877 3.357410 11 12 13 14 15 11 H 0.000000 12 C 2.150502 0.000000 13 H 2.549206 1.096435 0.000000 14 C 3.441026 1.483805 2.236240 0.000000 15 H 3.822327 2.157802 2.999913 1.120344 0.000000 16 H 4.297178 2.166386 2.444172 1.114954 1.811710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6783688 4.5161049 2.7107195 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1130805826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000243 0.000000 0.000387 Rot= 1.000000 0.000001 -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) = 0.224844155895E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.72D-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=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.85D-06 Max=2.68D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.29D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 39 RMS=6.24D-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 -0.037364479 0.004335560 0.018282963 2 1 -0.000920635 -0.001300375 0.000098129 3 1 -0.000713850 -0.001508029 0.000821596 4 6 -0.036958403 -0.004480178 0.018153259 5 1 -0.000718690 0.001511448 0.000815042 6 1 -0.000921330 0.001307383 0.000098714 7 6 0.034607089 -0.011763971 -0.018832888 8 1 0.000008443 0.000730636 -0.000991822 9 1 0.002179377 -0.000747452 -0.001646870 10 6 0.004045404 -0.000612800 -0.001382916 11 1 -0.001730685 0.000956713 0.003648815 12 6 0.003985357 0.000626437 -0.001401691 13 1 -0.001725477 -0.000969953 0.003640953 14 6 0.034065422 0.011890361 -0.018680378 15 1 0.000010471 -0.000730892 -0.000984010 16 1 0.002151985 0.000755113 -0.001638897 ------------------------------------------------------------------- Cartesian Forces: Max 0.037364479 RMS 0.011996939 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 = 0.000011083 at pt 19 Maximum DWI gradient std dev = 0.002404173 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 = 3.49134 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237697 0.770600 -0.140951 2 1 0 2.071836 1.170680 0.486819 3 1 0 1.376009 1.164274 -1.178769 4 6 0 1.245312 -0.758490 -0.141007 5 1 0 1.387037 -1.150716 -1.178961 6 1 0 2.083863 -1.150368 0.486127 7 6 0 -0.121762 1.336294 0.423041 8 1 0 -0.173396 1.104749 1.519754 9 1 0 -0.160330 2.445735 0.305811 10 6 0 -1.232089 0.664752 -0.303740 11 1 0 -1.941214 1.269955 -0.880014 12 6 0 -1.224880 -0.677260 -0.303504 13 1 0 -1.927494 -1.290260 -0.879509 14 6 0 -0.107505 -1.336910 0.423456 15 1 0 -0.161389 -1.105146 1.520053 16 1 0 -0.135133 -2.446820 0.307169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118010 0.000000 3 H 1.118560 1.805104 0.000000 4 C 1.529110 2.190663 2.188848 0.000000 5 H 2.188886 2.938137 2.315015 1.118604 0.000000 6 H 2.190740 2.321079 2.937771 1.118048 1.805016 7 C 1.576777 2.200766 2.199705 2.564208 3.320858 8 H 2.204718 2.472321 3.112270 2.870979 3.847744 9 H 2.227140 2.577032 2.491276 3.527398 4.187284 10 C 2.477408 3.434657 2.795956 2.861751 3.304808 11 H 3.301674 4.240597 3.332325 3.848983 4.126290 12 C 2.861295 3.861066 3.304839 2.476864 2.795120 13 H 3.848513 4.890574 4.126430 3.300737 3.330955 14 C 2.563148 3.322883 3.320220 1.575850 2.199105 15 H 2.869634 3.351753 3.846752 2.204109 3.111973 16 H 3.526651 4.241378 4.187070 2.226420 2.491077 6 7 8 9 10 6 H 0.000000 7 C 3.324492 0.000000 8 H 3.353976 1.122078 0.000000 9 H 4.242743 1.116284 1.808887 0.000000 10 C 3.861876 1.487281 2.153964 2.166131 0.000000 11 H 4.891375 2.238919 2.985190 2.441350 1.096002 12 C 3.434403 2.408139 2.757797 3.355240 1.342032 13 H 4.239754 3.443267 3.816987 4.299478 2.153409 14 C 2.200186 2.673242 2.677296 3.784843 2.408351 15 H 2.472287 2.676870 2.209927 3.752751 2.757746 16 H 2.576190 3.784911 3.753061 4.892620 3.355354 11 12 13 14 15 11 H 0.000000 12 C 2.153403 0.000000 13 H 2.560252 1.096000 0.000000 14 C 3.443438 1.487325 2.238806 0.000000 15 H 3.816963 2.153941 2.985179 1.122116 0.000000 16 H 4.299505 2.166059 2.440982 1.116326 1.808831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7107420 4.5779176 2.7314579 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4532286080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000288 0.000001 0.000488 Rot= 1.000000 0.000002 -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) = -0.310379383092E-02 A.U. after 10 cycles NFock= 9 Conv=0.68D-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=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.74D-06 Max=2.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.20D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.16D-08 Max=3.22D-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 -0.024863519 0.001061300 0.013078486 2 1 -0.000788457 -0.001006921 0.000269619 3 1 -0.000554780 -0.001239331 0.000627782 4 6 -0.024572097 -0.001105656 0.012975843 5 1 -0.000556355 0.001247628 0.000621527 6 1 -0.000786048 0.001017839 0.000269561 7 6 0.022590827 -0.006674268 -0.014144030 8 1 0.000049035 0.000777399 -0.000812978 9 1 0.001804902 -0.000439634 -0.001575709 10 6 0.003355456 -0.000315878 -0.000739604 11 1 -0.001480123 0.000723708 0.003286047 12 6 0.003283175 0.000318967 -0.000753790 13 1 -0.001480525 -0.000733008 0.003277941 14 6 0.022168411 0.006702950 -0.014007990 15 1 0.000048026 -0.000779485 -0.000804355 16 1 0.001782073 0.000444387 -0.001568350 ------------------------------------------------------------------- Cartesian Forces: Max 0.024863519 RMS 0.008067225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011335 at pt 19 Maximum DWI gradient std dev = 0.004246728 at pt 73 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 = 0.24922 NET REACTION COORDINATE UP TO THIS POINT = 3.74056 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222906 0.770407 -0.132521 2 1 0 2.065749 1.162975 0.490404 3 1 0 1.372359 1.154257 -1.174129 4 6 0 1.230693 -0.758298 -0.132639 5 1 0 1.383379 -1.140594 -1.174368 6 1 0 2.077801 -1.142539 0.489709 7 6 0 -0.108388 1.333180 0.413486 8 1 0 -0.173309 1.113011 1.513503 9 1 0 -0.145453 2.443320 0.290762 10 6 0 -1.229818 0.664526 -0.303921 11 1 0 -1.955527 1.276145 -0.851529 12 6 0 -1.222673 -0.677039 -0.303693 13 1 0 -1.941830 -1.296535 -0.851092 14 6 0 -0.094404 -1.333803 0.413995 15 1 0 -0.161314 -1.113445 1.513869 16 1 0 -0.120436 -2.444372 0.292180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119164 0.000000 3 H 1.120101 1.803202 0.000000 4 C 1.528725 2.185586 2.182346 0.000000 5 H 2.182458 2.922931 2.294877 1.120117 0.000000 6 H 2.185721 2.305545 2.922547 1.119174 1.803158 7 C 1.545051 2.182145 2.178336 2.542768 3.296393 8 H 2.185449 2.462236 3.100670 2.860560 3.837533 9 H 2.202319 2.562919 2.472113 3.510470 4.162736 10 C 2.460985 3.426393 2.787190 2.847434 3.293165 11 H 3.297754 4.240785 3.345707 3.848085 4.134386 12 C 2.846974 3.850969 3.293250 2.460664 2.786479 13 H 3.847616 4.889733 4.134559 3.297086 3.344523 14 C 2.541984 3.302422 3.296054 1.544635 2.178088 15 H 2.859294 3.345052 3.836660 2.185132 3.100553 16 H 3.509949 4.222753 4.162767 2.202014 2.472258 6 7 8 9 10 6 H 0.000000 7 C 3.303697 0.000000 8 H 3.347111 1.123711 0.000000 9 H 4.223840 1.117518 1.807095 0.000000 10 C 3.851711 1.489757 2.149507 2.166473 0.000000 11 H 4.890469 2.239517 2.965854 2.437929 1.095721 12 C 3.426267 2.407687 2.758196 3.354164 1.341583 13 H 4.240153 3.446167 3.811153 4.303175 2.156876 14 C 2.181923 2.667019 2.683662 3.779477 2.407880 15 H 2.462394 2.683210 2.226489 3.761226 2.758123 16 H 2.562427 3.779518 3.761569 4.887756 3.354297 11 12 13 14 15 11 H 0.000000 12 C 2.156878 0.000000 13 H 2.572717 1.095723 0.000000 14 C 3.446325 1.489767 2.239379 0.000000 15 H 3.811096 2.149527 2.965940 1.123725 0.000000 16 H 4.303240 2.166439 2.437637 1.117533 1.807086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7427454 4.6389665 2.7497605 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7878475843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000383 0.000003 0.000668 Rot= 1.000000 0.000002 -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) = -0.639807957933E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=2.68D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.65D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.10D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 37 RMS=6.06D-08 Max=3.11D-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 -0.010409980 -0.001462227 0.007011597 2 1 -0.000479544 -0.000582275 0.000382321 3 1 -0.000180579 -0.000805625 0.000382010 4 6 -0.010320135 0.001488232 0.006975483 5 1 -0.000181785 0.000817343 0.000379072 6 1 -0.000477949 0.000594784 0.000382175 7 6 0.009337781 -0.000803215 -0.008533086 8 1 -0.000034967 0.000886482 -0.000547599 9 1 0.001170299 -0.000082269 -0.001408351 10 6 0.001780516 -0.000007373 0.000097365 11 1 -0.001086005 0.000298144 0.002600146 12 6 0.001708541 -0.000008219 0.000091538 13 1 -0.001093068 -0.000303686 0.002593831 14 6 0.009144870 0.000775940 -0.008461246 15 1 -0.000035550 -0.000891226 -0.000541405 16 1 0.001157556 0.000085191 -0.001403852 ------------------------------------------------------------------- Cartesian Forces: Max 0.010409980 RMS 0.003729507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 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 = 0.010563576 at pt 37 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 = 0.24803 NET REACTION COORDINATE UP TO THIS POINT = 3.98858 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214813 0.767999 -0.124219 2 1 0 2.059991 1.156192 0.499616 3 1 0 1.375118 1.143619 -1.168536 4 6 0 1.222630 -0.755803 -0.124349 5 1 0 1.386088 -1.129718 -1.168789 6 1 0 2.072028 -1.135546 0.498943 7 6 0 -0.100279 1.336108 0.401845 8 1 0 -0.175698 1.134276 1.505758 9 1 0 -0.129693 2.445402 0.262040 10 6 0 -1.228607 0.664353 -0.302196 11 1 0 -1.978901 1.280282 -0.810985 12 6 0 -1.221577 -0.676915 -0.301968 13 1 0 -1.965351 -1.300826 -0.810610 14 6 0 -0.086458 -1.336785 0.402418 15 1 0 -0.163658 -1.134841 1.506190 16 1 0 -0.104780 -2.446423 0.263485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119906 0.000000 3 H 1.121332 1.803313 0.000000 4 C 1.523822 2.178584 2.172874 0.000000 5 H 2.172968 2.909141 2.273363 1.121332 0.000000 6 H 2.178677 2.291770 2.908739 1.119900 1.803296 7 C 1.526092 2.169952 2.163317 2.530426 3.279706 8 H 2.173593 2.451756 3.091434 2.860938 3.836410 9 H 2.184164 2.552101 2.450640 3.496539 4.138398 10 C 2.452085 3.420480 2.785610 2.838491 3.287294 11 H 3.306644 4.248026 3.375791 3.855763 4.154428 12 C 2.838198 3.843371 3.287568 2.451921 2.785018 13 H 3.855465 4.894589 4.154775 3.306240 3.374864 14 C 2.529974 3.291143 3.279711 1.526019 2.163322 15 H 2.859932 3.347631 3.835800 2.173504 3.091480 16 H 3.496306 4.209611 4.138742 2.184177 2.451083 6 7 8 9 10 6 H 0.000000 7 C 3.292024 0.000000 8 H 3.349335 1.124743 0.000000 9 H 4.210331 1.118456 1.807762 0.000000 10 C 3.843911 1.489984 2.144328 2.167512 0.000000 11 H 4.895117 2.236805 2.939415 2.434843 1.095982 12 C 3.420473 2.409341 2.764444 3.355469 1.341286 13 H 4.247667 3.449922 3.807642 4.307486 2.159445 14 C 2.169995 2.672928 2.707667 3.785037 2.409468 15 H 2.452109 2.707246 2.269149 3.790409 2.764322 16 H 2.551928 3.785064 3.790736 4.891889 3.355579 11 12 13 14 15 11 H 0.000000 12 C 2.159458 0.000000 13 H 2.581144 1.095984 0.000000 14 C 3.450033 1.489994 2.236731 0.000000 15 H 3.807523 2.144370 2.939593 1.124745 0.000000 16 H 4.307569 2.167518 2.434707 1.118453 1.807770 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7610596 4.6801984 2.7534350 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9766652510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000545 0.000004 0.000815 Rot= 1.000000 0.000001 -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) = -0.789629789315E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=2.11D-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=3.56D-06 Max=2.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.99D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.93D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.06D-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 -0.000378845 -0.000940421 0.002588835 2 1 -0.000137723 -0.000133671 0.000389057 3 1 0.000307507 -0.000260848 0.000222307 4 6 -0.000416157 0.000985505 0.002603860 5 1 0.000304411 0.000269785 0.000223535 6 1 -0.000140315 0.000139676 0.000390598 7 6 0.001013469 0.002900055 -0.004427574 8 1 -0.000116054 0.000971554 -0.000364833 9 1 0.000359874 0.000064968 -0.001100728 10 6 -0.000598877 0.000247637 0.001171812 11 1 -0.000401990 -0.000294951 0.001508033 12 6 -0.000641344 -0.000281153 0.001176134 13 1 -0.000412284 0.000292895 0.001507304 14 6 0.001010054 -0.002920399 -0.004422999 15 1 -0.000111418 -0.000977209 -0.000363435 16 1 0.000359693 -0.000063423 -0.001101908 ------------------------------------------------------------------- Cartesian Forces: Max 0.004427574 RMS 0.001355657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002243 at pt 32 Maximum DWI gradient std dev = 0.033363676 at pt 37 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 = 0.23858 NET REACTION COORDINATE UP TO THIS POINT = 4.22716 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216211 0.766886 -0.117907 2 1 0 2.056499 1.153851 0.513884 3 1 0 1.390030 1.138870 -1.161860 4 6 0 1.223951 -0.754567 -0.117999 5 1 0 1.400918 -1.124707 -1.162079 6 1 0 2.068447 -1.133096 0.513282 7 6 0 -0.098570 1.344837 0.389640 8 1 0 -0.178902 1.167113 1.497605 9 1 0 -0.123029 2.451376 0.224758 10 6 0 -1.231071 0.664159 -0.296936 11 1 0 -2.000462 1.277639 -0.779346 12 6 0 -1.224138 -0.676807 -0.296689 13 1 0 -1.987116 -1.298379 -0.778930 14 6 0 -0.084731 -1.345552 0.390213 15 1 0 -0.166655 -1.167848 1.498067 16 1 0 -0.098028 -2.452395 0.226120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120261 0.000000 3 H 1.121795 1.803475 0.000000 4 C 1.521473 2.175883 2.168486 0.000000 5 H 2.168533 2.903525 2.263602 1.121794 0.000000 6 H 2.175922 2.286978 2.903132 1.120256 1.803468 7 C 1.523247 2.167080 2.159978 2.532638 3.279473 8 H 2.171727 2.442314 3.087896 2.875939 3.849959 9 H 2.179103 2.552941 2.436131 3.494268 4.127238 10 C 2.455971 3.421307 2.800646 2.841115 3.297859 11 H 3.323456 4.259894 3.414823 3.868344 4.181762 12 C 2.841041 3.843294 3.298345 2.455833 2.800077 13 H 3.868278 4.902613 4.182336 3.323179 3.414050 14 C 2.532396 3.293505 3.279665 1.523218 2.159985 15 H 2.875219 3.361742 3.849601 2.171694 3.087964 16 H 3.494188 4.210677 4.127709 2.179143 2.436532 6 7 8 9 10 6 H 0.000000 7 C 3.294147 0.000000 8 H 3.363099 1.125000 0.000000 9 H 4.211206 1.119023 1.809030 0.000000 10 C 3.843618 1.489049 2.140187 2.166579 0.000000 11 H 4.902913 2.233436 2.918014 2.431181 1.095920 12 C 3.421311 2.413502 2.777057 3.357063 1.340983 13 H 4.259662 3.452355 3.811942 4.306144 2.157655 14 C 2.167132 2.690424 2.747484 3.800724 2.413546 15 H 2.442681 2.747150 2.334994 3.836926 2.776917 16 H 2.552768 3.800751 3.837193 4.903835 3.357124 11 12 13 14 15 11 H 0.000000 12 C 2.157659 0.000000 13 H 2.576052 1.095922 0.000000 14 C 3.452394 1.489061 2.233425 0.000000 15 H 3.811806 2.140220 2.918190 1.125002 0.000000 16 H 4.306201 2.166602 2.431158 1.119020 1.809038 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545406 4.6840314 2.7366333 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9129520250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000276 0.000000 0.000303 Rot= 1.000000 -0.000001 -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) = -0.874477746123E-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=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=3.50D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.92D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.82D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.98D-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 0.000687165 -0.000055743 0.001641309 2 1 -0.000109920 -0.000046082 0.000344002 3 1 0.000406353 -0.000081066 0.000220356 4 6 0.000671368 0.000085657 0.001651268 5 1 0.000404865 0.000086779 0.000221381 6 1 -0.000112161 0.000047312 0.000345657 7 6 0.000276985 0.002612872 -0.003399208 8 1 -0.000037650 0.000861777 -0.000359670 9 1 0.000097411 -0.000061039 -0.000857126 10 6 -0.001081693 0.000114436 0.001661650 11 1 -0.000226600 -0.000238964 0.000740151 12 6 -0.001101262 -0.000138964 0.001667871 13 1 -0.000231366 0.000237799 0.000742371 14 6 0.000289493 -0.002621505 -0.003400199 15 1 -0.000030781 -0.000865754 -0.000360378 16 1 0.000097795 0.000062486 -0.000859433 ------------------------------------------------------------------- Cartesian Forces: Max 0.003400199 RMS 0.001085575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000948 at pt 46 Maximum DWI gradient std dev = 0.031964467 at pt 35 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 = 0.24678 NET REACTION COORDINATE UP TO THIS POINT = 4.47394 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218963 0.766616 -0.112100 2 1 0 2.052465 1.152086 0.530143 3 1 0 1.408890 1.136520 -1.154233 4 6 0 1.226664 -0.754206 -0.112162 5 1 0 1.419745 -1.122122 -1.154421 6 1 0 2.064346 -1.131297 0.529610 7 6 0 -0.097561 1.353913 0.377077 8 1 0 -0.180342 1.202520 1.488900 9 1 0 -0.119582 2.456713 0.185855 10 6 0 -1.234796 0.663911 -0.290196 11 1 0 -2.017541 1.273794 -0.755766 12 6 0 -1.227921 -0.676626 -0.289925 13 1 0 -2.004345 -1.294700 -0.755277 14 6 0 -0.083667 -1.354649 0.377644 15 1 0 -0.167797 -1.203390 1.489384 16 1 0 -0.094494 -2.457733 0.187119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120620 0.000000 3 H 1.122027 1.803207 0.000000 4 C 1.520842 2.174501 2.166556 0.000000 5 H 2.166582 2.900019 2.258668 1.122028 0.000000 6 H 2.174520 2.283414 2.899646 1.120616 1.803207 7 C 1.522316 2.164897 2.159066 2.537143 3.283055 8 H 2.170545 2.430471 3.084829 2.893413 3.866702 9 H 2.176444 2.557025 2.423835 3.494452 4.119943 10 C 2.462357 3.423063 2.821170 2.846320 3.314119 11 H 3.338636 4.270050 3.452253 3.879674 4.208833 12 C 2.846368 3.844168 3.314710 2.462235 2.820630 13 H 3.879744 4.908847 4.209533 3.338435 3.451592 14 C 2.537017 3.296974 3.283336 1.522303 2.159060 15 H 2.892884 3.376089 3.866501 2.170538 3.084899 16 H 3.494443 4.214012 4.120443 2.176473 2.424151 6 7 8 9 10 6 H 0.000000 7 C 3.297480 0.000000 8 H 3.377212 1.125132 0.000000 9 H 4.214442 1.119472 1.809590 0.000000 10 C 3.844371 1.488173 2.137090 2.164363 0.000000 11 H 4.909018 2.230712 2.901535 2.426560 1.096085 12 C 3.423066 2.417787 2.791563 3.357468 1.340554 13 H 4.269880 3.454447 3.820919 4.302460 2.155148 14 C 2.164934 2.708597 2.789865 3.816353 2.417786 15 H 2.430808 2.789616 2.405942 3.885597 2.791451 16 H 2.556819 3.816378 3.885802 4.914510 3.357496 11 12 13 14 15 11 H 0.000000 12 C 2.155144 0.000000 13 H 2.568528 1.096085 0.000000 14 C 3.454446 1.488180 2.230719 0.000000 15 H 3.820823 2.137119 2.901680 1.125132 0.000000 16 H 4.302492 2.164387 2.426579 1.119470 1.809598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7437997 4.6809873 2.7169661 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8069760529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= -0.000005 -0.000001 -0.000014 Rot= 1.000000 -0.000001 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) = -0.941375456503E-02 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=3.45D-06 Max=2.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.87D-07 Max=3.73D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.74D-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 0.000584800 0.000016954 0.001228788 2 1 -0.000118877 -0.000045810 0.000269531 3 1 0.000337501 -0.000055006 0.000214555 4 6 0.000579893 -0.000001796 0.001234398 5 1 0.000337106 0.000058926 0.000215287 6 1 -0.000120246 0.000045833 0.000270520 7 6 0.000173214 0.002025957 -0.002661896 8 1 -0.000005815 0.000710949 -0.000353341 9 1 0.000058414 -0.000128376 -0.000674068 10 6 -0.000847201 0.000060494 0.001503157 11 1 -0.000184111 -0.000134813 0.000467925 12 6 -0.000855410 -0.000073504 0.001508115 13 1 -0.000186278 0.000133749 0.000469595 14 6 0.000188626 -0.002030175 -0.002662687 15 1 0.000000882 -0.000713318 -0.000354320 16 1 0.000057502 0.000129936 -0.000675558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002662687 RMS 0.000859223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 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 = 0.031332838 at pt 36 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 4.72327 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221642 0.766391 -0.106379 2 1 0 2.047894 1.150190 0.546738 3 1 0 1.428142 1.134550 -1.146167 4 6 0 1.229329 -0.753922 -0.106420 5 1 0 1.438998 -1.119943 -1.146330 6 1 0 2.059733 -1.129396 0.546265 7 6 0 -0.096634 1.362879 0.364433 8 1 0 -0.181269 1.239240 1.479642 9 1 0 -0.116512 2.461137 0.146134 10 6 0 -1.238548 0.663661 -0.283080 11 1 0 -2.032958 1.270096 -0.733993 12 6 0 -1.231703 -0.676422 -0.282789 13 1 0 -2.019861 -1.291147 -0.733447 14 6 0 -0.082664 -1.363625 0.364993 15 1 0 -0.168375 -1.240205 1.480143 16 1 0 -0.091366 -2.462151 0.147322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120962 0.000000 3 H 1.122204 1.802849 0.000000 4 C 1.520333 2.173087 2.164931 0.000000 5 H 2.164948 2.896678 2.254519 1.122205 0.000000 6 H 2.173097 2.279617 2.896323 1.120959 1.802853 7 C 1.521616 2.162746 2.158469 2.541796 3.287092 8 H 2.169610 2.418141 3.081564 2.911714 3.884165 9 H 2.174071 2.561975 2.411604 3.494521 4.112689 10 C 2.468666 3.424326 2.842163 2.851520 3.331020 11 H 3.352617 4.278785 3.488190 3.890118 4.235184 12 C 2.851619 3.844526 3.331638 2.468560 2.841664 13 H 3.890247 4.913820 4.235925 3.352463 3.487619 14 C 2.541727 3.300239 3.287403 1.521609 2.158457 15 H 2.911293 3.390735 3.884048 2.169616 3.081635 16 H 3.494544 4.217224 4.113183 2.174090 2.411861 6 7 8 9 10 6 H 0.000000 7 C 3.300669 0.000000 8 H 3.391714 1.125229 0.000000 9 H 4.217591 1.119920 1.809826 0.000000 10 C 3.844675 1.487329 2.134553 2.161968 0.000000 11 H 4.913934 2.228116 2.886154 2.421976 1.096437 12 C 3.424334 2.421988 2.807015 3.357365 1.340101 13 H 4.278658 3.456587 3.831584 4.298375 2.152801 14 C 2.162773 2.726540 2.833208 3.831168 2.421973 15 H 2.418445 2.833019 2.479478 3.934743 2.806943 16 H 2.561761 3.831191 3.934902 4.923353 3.357376 11 12 13 14 15 11 H 0.000000 12 C 2.152796 0.000000 13 H 2.561276 1.096436 0.000000 14 C 3.456574 1.487333 2.228128 0.000000 15 H 3.831537 2.134583 2.886274 1.125228 0.000000 16 H 4.298391 2.161988 2.422003 1.119918 1.809833 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322439 4.6779023 2.6977632 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6997061196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000066 0.000000 -0.000117 Rot= 1.000000 -0.000001 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) = -0.993797097055E-02 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=1.49D-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=2.54D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.41D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.82D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.65D-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 0.000405370 0.000036194 0.000938000 2 1 -0.000109224 -0.000039793 0.000194422 3 1 0.000249440 -0.000046227 0.000190002 4 6 0.000404977 -0.000029016 0.000941201 5 1 0.000249379 0.000048862 0.000190606 6 1 -0.000110075 0.000039374 0.000195013 7 6 0.000117470 0.001562307 -0.002018019 8 1 0.000002879 0.000569981 -0.000346037 9 1 0.000042124 -0.000175726 -0.000508855 10 6 -0.000596303 0.000065716 0.001197143 11 1 -0.000118445 -0.000100251 0.000350438 12 6 -0.000598696 -0.000072583 0.001199712 13 1 -0.000119592 0.000099613 0.000351289 14 6 0.000131717 -0.001564205 -0.002018429 15 1 0.000008568 -0.000571227 -0.000346852 16 1 0.000040413 0.000176983 -0.000509632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018429 RMS 0.000658785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000618 at pt 47 Maximum DWI gradient std dev = 0.041500461 at pt 48 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 4.97268 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224057 0.766179 -0.100661 2 1 0 2.043028 1.148311 0.563054 3 1 0 1.446870 1.132572 -1.137895 4 6 0 1.231743 -0.753672 -0.100686 5 1 0 1.457740 -1.117779 -1.138036 6 1 0 2.054841 -1.127530 0.562632 7 6 0 -0.095743 1.371804 0.351815 8 1 0 -0.182124 1.277009 1.469787 9 1 0 -0.113562 2.464713 0.105960 10 6 0 -1.242033 0.663419 -0.275853 11 1 0 -2.047363 1.266495 -0.712608 12 6 0 -1.235201 -0.676214 -0.275552 13 1 0 -2.034330 -1.287678 -0.712033 14 6 0 -0.081689 -1.372555 0.352371 15 1 0 -0.168857 -1.278036 1.470302 16 1 0 -0.088377 -2.465718 0.107099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121274 0.000000 3 H 1.122382 1.802465 0.000000 4 C 1.519871 2.171698 2.163330 0.000000 5 H 2.163343 2.893343 2.250377 1.122383 0.000000 6 H 2.171703 2.275871 2.893005 1.121272 1.802470 7 C 1.520984 2.160767 2.157805 2.546493 3.291048 8 H 2.169009 2.406248 3.078065 2.930712 3.901911 9 H 2.171851 2.567632 2.399318 3.494361 4.104969 10 C 2.474440 3.424983 2.862414 2.856291 3.347357 11 H 3.365559 4.286325 3.522566 3.899751 4.260458 12 C 2.856403 3.844338 3.347961 2.474346 2.861955 13 H 3.899896 4.917797 4.261187 3.365433 3.522058 14 C 2.546448 3.303570 3.291359 1.520980 2.157792 15 H 2.930350 3.406272 3.901832 2.169018 3.078137 16 H 3.494397 4.220425 4.105445 2.171864 2.399537 6 7 8 9 10 6 H 0.000000 7 C 3.303956 0.000000 8 H 3.407161 1.125303 0.000000 9 H 4.220750 1.120363 1.809797 0.000000 10 C 3.844468 1.486525 2.132407 2.159604 0.000000 11 H 4.917893 2.225513 2.870901 2.417720 1.096819 12 C 3.424998 2.426177 2.823165 3.356941 1.339651 13 H 4.286226 3.458719 3.842996 4.294054 2.150527 14 C 2.160789 2.744395 2.877307 3.845304 2.426160 15 H 2.406522 2.877153 2.555080 3.984051 2.823121 16 H 2.567419 3.845324 3.984183 4.930496 3.356944 11 12 13 14 15 11 H 0.000000 12 C 2.150522 0.000000 13 H 2.554206 1.096818 0.000000 14 C 3.458704 1.486528 2.225525 0.000000 15 H 3.842983 2.132437 2.871005 1.125301 0.000000 16 H 4.294061 2.159618 2.417744 1.120361 1.809803 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7197700 4.6759054 2.6793572 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5953958862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000074 0.000000 -0.000179 Rot= 1.000000 -0.000001 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) = -0.103354089899E-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=9.67D-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=4.78D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.57D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.79D-09 Max=3.28D-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 0.000254682 0.000050729 0.000698421 2 1 -0.000094200 -0.000032118 0.000132109 3 1 0.000173136 -0.000039140 0.000161469 4 6 0.000255666 -0.000047365 0.000700368 5 1 0.000173099 0.000040891 0.000161970 6 1 -0.000094802 0.000031564 0.000132453 7 6 0.000072474 0.001180679 -0.001467966 8 1 0.000008279 0.000440770 -0.000337857 9 1 0.000029443 -0.000209568 -0.000363086 10 6 -0.000391016 0.000077591 0.000909309 11 1 -0.000059561 -0.000081386 0.000266239 12 6 -0.000390917 -0.000081354 0.000909997 13 1 -0.000060316 0.000081118 0.000266507 14 6 0.000084028 -0.001181476 -0.001468100 15 1 0.000012709 -0.000441330 -0.000338381 16 1 0.000027298 0.000210394 -0.000363452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468100 RMS 0.000489544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000577 at pt 47 Maximum DWI gradient std dev = 0.057163445 at pt 48 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.22210 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226199 0.765989 -0.094929 2 1 0 2.037918 1.146480 0.579043 3 1 0 1.464992 1.130538 -1.129458 4 6 0 1.233888 -0.753454 -0.094939 5 1 0 1.475878 -1.115573 -1.129580 6 1 0 2.049710 -1.125723 0.578666 7 6 0 -0.094885 1.380700 0.339224 8 1 0 -0.182946 1.315660 1.459250 9 1 0 -0.110726 2.467432 0.065443 10 6 0 -1.245217 0.663185 -0.268547 11 1 0 -2.060895 1.262957 -0.691395 12 6 0 -1.238390 -0.676007 -0.268245 13 1 0 -2.047905 -1.284263 -0.690816 14 6 0 -0.080743 -1.381450 0.339776 15 1 0 -0.169294 -1.316724 1.459779 16 1 0 -0.085515 -2.468426 0.066553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121560 0.000000 3 H 1.122573 1.802075 0.000000 4 C 1.519462 2.170360 2.161728 0.000000 5 H 2.161740 2.890011 2.246138 1.122574 0.000000 6 H 2.170362 2.272233 2.889688 1.121558 1.802080 7 C 1.520402 2.158986 2.157040 2.551225 3.294853 8 H 2.168709 2.394916 3.074310 2.950280 3.919774 9 H 2.169792 2.573979 2.387040 3.493969 4.096745 10 C 2.479639 3.425048 2.881808 2.860589 3.362992 11 H 3.377535 4.292767 3.555463 3.908616 4.284644 12 C 2.860698 3.843637 3.363565 2.479555 2.881382 13 H 3.908756 4.920874 4.285337 3.377424 3.554998 14 C 2.551188 3.307023 3.295153 1.520399 2.157027 15 H 2.949950 3.422696 3.919710 2.168719 3.074383 16 H 3.494011 4.223643 4.097202 2.169801 2.387236 6 7 8 9 10 6 H 0.000000 7 C 3.307382 0.000000 8 H 3.423526 1.125364 0.000000 9 H 4.223937 1.120800 1.809556 0.000000 10 C 3.843762 1.485758 2.130593 2.157296 0.000000 11 H 4.920968 2.222889 2.855651 2.413861 1.097205 12 C 3.425070 2.430363 2.839883 3.356216 1.339210 13 H 4.292688 3.460823 3.854925 4.289499 2.148295 14 C 2.159004 2.762186 2.921997 3.858763 2.430348 15 H 2.395166 2.921861 2.632419 4.033291 2.839852 16 H 2.573772 3.858784 4.033411 4.935923 3.356217 11 12 13 14 15 11 H 0.000000 12 C 2.148291 0.000000 13 H 2.547254 1.097204 0.000000 14 C 3.460810 1.485761 2.222901 0.000000 15 H 3.854926 2.130622 2.855746 1.125361 0.000000 16 H 4.289503 2.157308 2.413882 1.120799 1.809562 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064137 4.6750976 2.6617455 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4944698502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000072 0.000000 -0.000235 Rot= 1.000000 -0.000001 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106246667363E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=4.73D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.49D-08 Max=3.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.73D-09 Max=3.21D-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 0.000142865 0.000062375 0.000495113 2 1 -0.000079678 -0.000025535 0.000081617 3 1 0.000111493 -0.000032506 0.000135594 4 6 0.000144060 -0.000060829 0.000496297 5 1 0.000111403 0.000033632 0.000135993 6 1 -0.000080150 0.000024972 0.000081792 7 6 0.000036284 0.000854020 -0.001003985 8 1 0.000013098 0.000322026 -0.000329651 9 1 0.000018977 -0.000234942 -0.000235095 10 6 -0.000235143 0.000088483 0.000658719 11 1 -0.000013073 -0.000066712 0.000197115 12 6 -0.000234200 -0.000090504 0.000658570 13 1 -0.000013695 0.000066739 0.000197097 14 6 0.000044883 -0.000854395 -0.001003975 15 1 0.000016306 -0.000322224 -0.000329917 16 1 0.000016570 0.000235400 -0.000235285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003985 RMS 0.000348755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 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 = 0.081952740 at pt 48 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.47152 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228117 0.765821 -0.089174 2 1 0 2.032554 1.144692 0.594807 3 1 0 1.482645 1.128478 -1.120829 4 6 0 1.235810 -0.753264 -0.089172 5 1 0 1.493543 -1.113346 -1.120935 6 1 0 2.044329 -1.123967 0.594470 7 6 0 -0.094051 1.389496 0.326625 8 1 0 -0.183712 1.354892 1.447932 9 1 0 -0.108010 2.469218 0.024700 10 6 0 -1.248151 0.662958 -0.261163 11 1 0 -2.073683 1.259498 -0.670233 12 6 0 -1.241325 -0.675805 -0.260865 13 1 0 -2.060725 -1.280921 -0.669663 14 6 0 -0.079822 -1.390244 0.327176 15 1 0 -0.169670 -1.355979 1.448475 16 1 0 -0.082784 -2.470203 0.025796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121825 0.000000 3 H 1.122773 1.801686 0.000000 4 C 1.519104 2.169070 2.160139 0.000000 5 H 2.160151 2.886701 2.241851 1.122774 0.000000 6 H 2.169071 2.268690 2.886391 1.121824 1.801691 7 C 1.519864 2.157382 2.156207 2.555942 3.298500 8 H 2.168631 2.384080 3.070268 2.970194 3.937570 9 H 2.167894 2.580969 2.374869 3.493309 4.088058 10 C 2.484364 3.424584 2.900515 2.864495 3.378069 11 H 3.388691 4.298219 3.587154 3.916834 4.307972 12 C 2.864595 3.842481 3.378608 2.484286 2.900114 13 H 3.916963 4.923151 4.308623 3.388590 3.586718 14 C 2.555908 3.310538 3.298786 1.519861 2.156194 15 H 2.969883 3.439752 3.937512 2.168639 3.070344 16 H 3.493355 4.226807 4.088500 2.167900 2.375049 6 7 8 9 10 6 H 0.000000 7 C 3.310877 0.000000 8 H 3.440539 1.125417 0.000000 9 H 4.227077 1.121228 1.809154 0.000000 10 C 3.842608 1.485025 2.129039 2.155044 0.000000 11 H 4.923251 2.220263 2.840372 2.410441 1.097589 12 C 3.424612 2.434512 2.856967 3.355162 1.338780 13 H 4.298155 3.462878 3.867156 4.284714 2.146116 14 C 2.157398 2.779777 2.966928 3.871400 2.434497 15 H 2.384313 2.966799 2.710908 4.082042 2.856936 16 H 2.580766 3.871421 4.082158 4.939486 3.355164 11 12 13 14 15 11 H 0.000000 12 C 2.146113 0.000000 13 H 2.540452 1.097588 0.000000 14 C 3.462866 1.485027 2.220274 0.000000 15 H 3.867157 2.129066 2.840463 1.125414 0.000000 16 H 4.284718 2.155054 2.410458 1.121227 1.809160 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925223 4.6752161 2.6448903 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3971288873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000070 0.000000 -0.000280 Rot= 1.000000 -0.000001 0.000162 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) = -0.108218240940E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=1.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.69D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.40D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.68D-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 0.000063710 0.000071307 0.000321557 2 1 -0.000066834 -0.000020281 0.000040153 3 1 0.000061958 -0.000026520 0.000113484 4 6 0.000064799 -0.000070715 0.000322166 5 1 0.000061812 0.000027173 0.000113774 6 1 -0.000067210 0.000019748 0.000040201 7 6 0.000007365 0.000573375 -0.000613673 8 1 0.000017249 0.000213542 -0.000319565 9 1 0.000010393 -0.000252297 -0.000123378 10 6 -0.000120241 0.000097830 0.000441575 11 1 0.000023125 -0.000054707 0.000139611 12 6 -0.000119115 -0.000098751 0.000441346 13 1 0.000022561 0.000054995 0.000139523 14 6 0.000013245 -0.000573640 -0.000613597 15 1 0.000019357 -0.000213571 -0.000319666 16 1 0.000007825 0.000252511 -0.000123512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613673 RMS 0.000233748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 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 37 Maximum DWI gradient std dev = 0.124574345 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.72095 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229873 0.765673 -0.083387 2 1 0 2.026910 1.142939 0.610480 3 1 0 1.500014 1.126435 -1.111954 4 6 0 1.237570 -0.753096 -0.083377 5 1 0 1.510912 -1.111134 -1.112051 6 1 0 2.038671 -1.122256 0.610168 7 6 0 -0.093234 1.398102 0.313978 8 1 0 -0.184399 1.394375 1.435745 9 1 0 -0.105419 2.469991 -0.016156 10 6 0 -1.250906 0.662737 -0.253697 11 1 0 -2.085864 1.256148 -0.648975 12 6 0 -1.244080 -0.675607 -0.253405 13 1 0 -2.072936 -1.277684 -0.648417 14 6 0 -0.078919 -1.398847 0.314529 15 1 0 -0.169962 -1.395474 1.436304 16 1 0 -0.080188 -2.470969 -0.015064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122074 0.000000 3 H 1.122977 1.801297 0.000000 4 C 1.518788 2.167820 2.158584 0.000000 5 H 2.158596 2.883438 2.237596 1.122977 0.000000 6 H 2.167821 2.265226 2.883135 1.122072 1.801303 7 C 1.519368 2.155930 2.155348 2.560583 3.301986 8 H 2.168684 2.373640 3.065911 2.990210 3.955113 9 H 2.166154 2.588545 2.362908 3.492338 4.078967 10 C 2.488748 3.423664 2.918763 2.868119 3.392791 11 H 3.399201 4.302784 3.617968 3.924561 4.330735 12 C 2.868211 3.840935 3.393304 2.488674 2.918379 13 H 3.924680 4.924731 4.331354 3.399105 3.617549 14 C 2.560551 3.314028 3.302262 1.519364 2.155336 15 H 2.989908 3.457134 3.955056 2.168692 3.065991 16 H 3.492389 4.229835 4.079402 2.166159 2.363077 6 7 8 9 10 6 H 0.000000 7 C 3.314355 0.000000 8 H 3.457896 1.125472 0.000000 9 H 4.230087 1.121643 1.808647 0.000000 10 C 3.841065 1.484324 2.127662 2.152842 0.000000 11 H 4.924839 2.217657 2.825019 2.407496 1.097969 12 C 3.423698 2.438572 2.874191 3.353747 1.338362 13 H 4.302732 3.464859 3.879459 4.279713 2.144008 14 C 2.155944 2.796985 3.011700 3.883035 2.438558 15 H 2.373859 3.011572 2.789886 4.129845 2.874157 16 H 2.588341 3.883059 4.129963 4.941025 3.353751 11 12 13 14 15 11 H 0.000000 12 C 2.144005 0.000000 13 H 2.533865 1.097968 0.000000 14 C 3.464848 1.484326 2.217667 0.000000 15 H 3.879455 2.127687 2.825110 1.125469 0.000000 16 H 4.279718 2.152853 2.407511 1.121641 1.808652 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785285 4.6758956 2.6287493 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3035221513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000070 0.000000 -0.000310 Rot= 1.000000 -0.000001 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) = -0.109404169220E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=3.31D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.64D-07 Max=3.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.32D-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 0.000007194 0.000078122 0.000172070 2 1 -0.000055653 -0.000016177 0.000005121 3 1 0.000021273 -0.000021404 0.000094736 4 6 0.000008123 -0.000078093 0.000172182 5 1 0.000021085 0.000021666 0.000094880 6 1 -0.000055913 0.000015668 0.000005086 7 6 -0.000016085 0.000336483 -0.000282690 8 1 0.000020589 0.000116076 -0.000306407 9 1 0.000003409 -0.000262168 -0.000026247 10 6 -0.000034385 0.000105937 0.000252325 11 1 0.000052102 -0.000045179 0.000091037 12 6 -0.000033241 -0.000106111 0.000252256 13 1 0.000051603 0.000045715 0.000090974 14 6 -0.000012571 -0.000336738 -0.000282554 15 1 0.000021723 -0.000116018 -0.000306401 16 1 0.000000746 0.000262222 -0.000026369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336738 RMS 0.000145600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 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 = 0.210315301 at pt 94 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.97038 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231519 0.765541 -0.077552 2 1 0 2.020952 1.141205 0.626187 3 1 0 1.517260 1.124451 -1.102769 4 6 0 1.239215 -0.752946 -0.077557 5 1 0 1.528110 -1.108957 -1.102900 6 1 0 2.032717 -1.120593 0.625836 7 6 0 -0.092430 1.406448 0.301240 8 1 0 -0.184993 1.433850 1.422627 9 1 0 -0.102955 2.469693 -0.057058 10 6 0 -1.253536 0.662521 -0.246147 11 1 0 -2.097538 1.252929 -0.627507 12 6 0 -1.246711 -0.675417 -0.245854 13 1 0 -2.084640 -1.274579 -0.626948 14 6 0 -0.078029 -1.407188 0.301801 15 1 0 -0.170144 -1.434938 1.423212 16 1 0 -0.077731 -2.470669 -0.055944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122308 0.000000 3 H 1.123180 1.800910 0.000000 4 C 1.518507 2.166605 2.157079 0.000000 5 H 2.157092 2.880254 2.233434 1.123180 0.000000 6 H 2.166604 2.261828 2.879929 1.122306 1.800915 7 C 1.518910 2.154607 2.154499 2.565102 3.305302 8 H 2.168797 2.363504 3.061212 3.010149 3.972263 9 H 2.164573 2.596668 2.351231 3.491024 4.069508 10 C 2.492898 3.422336 2.936749 2.871546 3.407303 11 H 3.409197 4.306529 3.648171 3.931908 4.353140 12 C 2.871640 3.839035 3.407839 2.492822 2.936344 13 H 3.932028 4.925672 4.353785 3.409097 3.647729 14 C 2.565069 3.317417 3.305595 1.518906 2.154485 15 H 3.009828 3.474574 3.972202 2.168805 3.061303 16 H 3.491083 4.232659 4.069979 2.164575 2.351404 6 7 8 9 10 6 H 0.000000 7 C 3.317763 0.000000 8 H 3.475383 1.125535 0.000000 9 H 4.232918 1.122042 1.808084 0.000000 10 C 3.839181 1.483654 2.126392 2.150690 0.000000 11 H 4.925798 2.215084 2.809557 2.405055 1.098343 12 C 3.422379 2.442507 2.891380 3.351946 1.337955 13 H 4.306485 3.466748 3.891659 4.274509 2.141985 14 C 2.154619 2.813673 3.056009 3.893535 2.442491 15 H 2.363730 3.055869 2.868826 4.176345 2.891338 16 H 2.596444 3.893563 4.176475 4.940427 3.351951 11 12 13 14 15 11 H 0.000000 12 C 2.141981 0.000000 13 H 2.527541 1.098341 0.000000 14 C 3.466736 1.483656 2.215096 0.000000 15 H 3.891648 2.126418 2.809656 1.125531 0.000000 16 H 4.274516 2.150700 2.405070 1.122040 1.808089 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768513 4.6647639 2.6132912 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2137542348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_IRC_both100.chk" B after Tr= 0.000071 0.000000 -0.000329 Rot= 1.000000 -0.000001 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) = -0.109917179864E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.28D-06 Max=2.56D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.60D-07 Max=3.62D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.24D-08 Max=3.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.57D-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 -0.000034456 0.000083507 0.000042034 2 1 -0.000045852 -0.000013008 -0.000025326 3 1 -0.000013078 -0.000017225 0.000078697 4 6 -0.000033698 -0.000083589 0.000041662 5 1 -0.000013216 0.000017069 0.000078379 6 1 -0.000045757 0.000012435 -0.000025238 7 6 -0.000035415 0.000140648 0.000001752 8 1 0.000023152 0.000029954 -0.000290531 9 1 -0.000002217 -0.000266018 0.000058343 10 6 0.000031919 0.000113048 0.000086067 11 1 0.000075785 -0.000037756 0.000049080 12 6 0.000033024 -0.000112663 0.000086134 13 1 0.000075388 0.000038541 0.000049074 14 6 -0.000034041 -0.000140805 0.000001879 15 1 0.000023400 -0.000029830 -0.000290158 16 1 -0.000004940 0.000265692 0.000058152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290531 RMS 0.000098116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 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 153 Maximum DWI gradient std dev = 0.448111765 at pt 178 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 = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 6.21988 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000838 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 -0.12265 -6.21988 2 -0.12260 -5.97038 3 -0.12248 -5.72095 4 -0.12228 -5.47152 5 -0.12199 -5.22210 6 -0.12159 -4.97268 7 -0.12107 -4.72327 8 -0.12040 -4.47394 9 -0.11953 -4.22716 10 -0.11805 -3.98858 11 -0.11476 -3.74056 12 -0.10941 -3.49134 13 -0.10232 -3.24198 14 -0.09393 -2.99259 15 -0.08462 -2.74319 16 -0.07475 -2.49379 17 -0.06463 -2.24439 18 -0.05449 -1.99500 19 -0.04453 -1.74562 20 -0.03493 -1.49625 21 -0.02588 -1.24688 22 -0.01759 -0.99752 23 -0.01038 -0.74816 24 -0.00473 -0.49880 25 -0.00116 -0.24943 26 0.00000 0.00000 27 -0.00095 0.24936 28 -0.00328 0.49865 29 -0.00626 0.74794 30 -0.00941 0.99723 31 -0.01246 1.24653 32 -0.01526 1.49585 33 -0.01776 1.74520 34 -0.01996 1.99458 35 -0.02185 2.24397 36 -0.02347 2.49337 37 -0.02484 2.74276 38 -0.02599 2.99214 39 -0.02696 3.24150 40 -0.02777 3.49083 41 -0.02845 3.74014 42 -0.02904 3.98943 43 -0.02954 4.23873 44 -0.02998 4.48804 45 -0.03038 4.73736 46 -0.03074 4.98671 47 -0.03108 5.23607 48 -0.03139 5.48544 49 -0.03167 5.73482 50 -0.03195 5.98421 51 -0.03221 6.23360 52 -0.03245 6.48299 53 -0.03268 6.73239 54 -0.03291 6.98178 55 -0.03312 7.23117 56 -0.03333 7.48056 57 -0.03353 7.72994 58 -0.03372 7.97932 59 -0.03391 8.22870 60 -0.03409 8.47807 61 -0.03427 8.72745 62 -0.03444 8.97684 63 -0.03461 9.22623 64 -0.03478 9.47562 65 -0.03494 9.72501 66 -0.03510 9.97438 67 -0.03525 10.22374 68 -0.03539 10.47308 69 -0.03552 10.72242 70 -0.03565 10.97178 71 -0.03577 11.22115 72 -0.03589 11.47053 73 -0.03600 11.71992 74 -0.03610 11.96930 75 -0.03620 12.21868 76 -0.03630 12.46806 77 -0.03639 12.71743 78 -0.03647 12.96680 79 -0.03656 13.21616 80 -0.03663 13.46552 81 -0.03671 13.71487 82 -0.03678 13.96420 83 -0.03684 14.21353 84 -0.03690 14.46283 85 -0.03695 14.71209 86 -0.03699 14.96128 87 -0.03703 15.21031 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 93 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231519 0.765541 -0.077552 2 1 0 2.020952 1.141205 0.626187 3 1 0 1.517260 1.124451 -1.102769 4 6 0 1.239215 -0.752946 -0.077557 5 1 0 1.528110 -1.108957 -1.102900 6 1 0 2.032717 -1.120593 0.625836 7 6 0 -0.092430 1.406448 0.301240 8 1 0 -0.184993 1.433850 1.422627 9 1 0 -0.102955 2.469693 -0.057058 10 6 0 -1.253536 0.662521 -0.246147 11 1 0 -2.097538 1.252929 -0.627507 12 6 0 -1.246711 -0.675417 -0.245854 13 1 0 -2.084640 -1.274579 -0.626948 14 6 0 -0.078029 -1.407188 0.301801 15 1 0 -0.170144 -1.434938 1.423212 16 1 0 -0.077731 -2.470669 -0.055944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122308 0.000000 3 H 1.123180 1.800910 0.000000 4 C 1.518507 2.166605 2.157079 0.000000 5 H 2.157092 2.880254 2.233434 1.123180 0.000000 6 H 2.166604 2.261828 2.879929 1.122306 1.800915 7 C 1.518910 2.154607 2.154499 2.565102 3.305302 8 H 2.168797 2.363504 3.061212 3.010149 3.972263 9 H 2.164573 2.596668 2.351231 3.491024 4.069508 10 C 2.492898 3.422336 2.936749 2.871546 3.407303 11 H 3.409197 4.306529 3.648171 3.931908 4.353140 12 C 2.871640 3.839035 3.407839 2.492822 2.936344 13 H 3.932028 4.925672 4.353785 3.409097 3.647729 14 C 2.565069 3.317417 3.305595 1.518906 2.154485 15 H 3.009828 3.474574 3.972202 2.168805 3.061303 16 H 3.491083 4.232659 4.069979 2.164575 2.351404 6 7 8 9 10 6 H 0.000000 7 C 3.317763 0.000000 8 H 3.475383 1.125535 0.000000 9 H 4.232918 1.122042 1.808084 0.000000 10 C 3.839181 1.483654 2.126392 2.150690 0.000000 11 H 4.925798 2.215084 2.809557 2.405055 1.098343 12 C 3.422379 2.442507 2.891380 3.351946 1.337955 13 H 4.306485 3.466748 3.891659 4.274509 2.141985 14 C 2.154619 2.813673 3.056009 3.893535 2.442491 15 H 2.363730 3.055869 2.868826 4.176345 2.891338 16 H 2.596444 3.893563 4.176475 4.940427 3.351951 11 12 13 14 15 11 H 0.000000 12 C 2.141981 0.000000 13 H 2.527541 1.098341 0.000000 14 C 3.466736 1.483656 2.215096 0.000000 15 H 3.891648 2.126418 2.809656 1.125531 0.000000 16 H 4.274516 2.150700 2.405070 1.122040 1.808089 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768513 4.6647639 2.6132912 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42144 -1.15782 -1.15351 -0.88313 -0.83611 Alpha occ. eigenvalues -- -0.64909 -0.62438 -0.60059 -0.53205 -0.50180 Alpha occ. eigenvalues -- -0.50072 -0.47877 -0.47295 -0.42308 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35164 Alpha virt. eigenvalues -- 0.04862 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15968 0.16479 0.16617 0.17336 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149956 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.924558 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.922201 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149957 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.922199 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924554 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129433 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913165 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917462 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.167289 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.875940 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167292 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.875938 0.000000 0.000000 0.000000 14 C 0.000000 4.129434 0.000000 0.000000 15 H 0.000000 0.000000 0.913162 0.000000 16 H 0.000000 0.000000 0.000000 0.917461 Mulliken charges: 1 1 C -0.149956 2 H 0.075442 3 H 0.077799 4 C -0.149957 5 H 0.077801 6 H 0.075446 7 C -0.129433 8 H 0.086835 9 H 0.082538 10 C -0.167289 11 H 0.124060 12 C -0.167292 13 H 0.124062 14 C -0.129434 15 H 0.086838 16 H 0.082539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003285 4 C 0.003290 7 C 0.039941 10 C -0.043229 12 C -0.043230 14 C 0.039943 APT charges: 1 1 C -0.149956 2 H 0.075442 3 H 0.077799 4 C -0.149957 5 H 0.077801 6 H 0.075446 7 C -0.129433 8 H 0.086835 9 H 0.082538 10 C -0.167289 11 H 0.124060 12 C -0.167292 13 H 0.124062 14 C -0.129434 15 H 0.086838 16 H 0.082539 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003285 4 C 0.003290 7 C 0.039941 10 C -0.043229 12 C -0.043230 14 C 0.039943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2041 Y= 0.0011 Z= 0.1330 Tot= 0.2436 N-N= 1.452137542348D+02 E-N=-2.460012213794D+02 KE=-2.164044497526D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 26.956 -0.085 43.767 2.904 0.011 24.595 This type of calculation cannot be archived. DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 5 minutes 34.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 15:26:29 2016.